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speth/RMG_PAH.yaml

Created March 12, 2019 18:42
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YAML conversion of an RMG-generated mechanism
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RMG_PAH.yaml
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units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol}
phases:
- name: gas
thermo: ideal-gas
elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, Cl]
species: [Ar, Ne, N2, He, O2, CO, CO2, CH4, C2H2-1, O, H, HO, HO2, H2,
H2O, H2O2, C, CH, CHO, CHO2-1, CHO2-2, CHO3, CHO4, CH2-1, CH2-2, CH2O,
CH2O2, CH3, CH3O-1, CH3O-2, CH3O2-1, CH3O2-2, CH4O, C2H, C2HO, C2HO2,
C2H2-2, C2H2O-1, C2H2O-2, C2H2O-3, C2H3, C2H3O-1, C2H3O-2, C2H3O-3,
C2H3O-4, C2H4-1, C2H4-2, C2H4O-1, C2H4O-2, C2H5, C2H6, C3H2O-1, C3H2O-2,
C3H3-1, C3H3-2, C3H3-3, C3H3-4, C3H3O-1, C3H3O-2, C3H3O-3, C3H3O-4,
C3H3O-5, C3H3O2-1, C3H3O2-2, C3H3O2-3, C3H3O2-4, C3H3O2-5, C3H3O3-1,
C3H3O3-2, C3H4-1, C3H4-2, C3H4-3, C3H4-4, C3H4-5, C3H4-6, C3H4O-1, C3H4O-2,
C3H4O-3, C3H4O-4, C3H4O-5, C3H4O-6, C3H5-1, C3H5-2, C3H5-3, C3H5O2,
C3H6-1, C3H6-2, C3H7, C4H2-1, C4H2-2, C4H2O-1, C4H2O-2, C4H2O-3, C4H3-1,
C4H3-2, C4H3-3, C4H3-4, C4H3O-1, C4H3O-2, C4H3O-3, C4H3O-4, C4H3O-5,
C4H3O-6, C4H3O-7, C4H3O-8, C4H3O-9, C4H3O2-1, C4H3O2-2, C4H3O2-3, C4H3O2-4,
C4H4-1, C4H4-2, C4H4-3, C4H4-4, C4H4-5, C4H5-1, C4H5-2, C4H5-3, C4H5-4,
C4H5-5, C4H5-6, C4H5-7, C4H5O, C4H6-1, C4H6-2, C4H6-3, C4H6-4, C4H6-5,
C4H6-6, C4H6-7, C4H7-1, C4H7-2, C4H7-3, C4H7-4, C5H3-1, C5H3-2, C5H3-3,
C5H3-4, C5H3-5, C5H3-6, C5H3-7, C5H3-8, C5H4-1, C5H4-2, C5H4-3, C5H4-4,
C5H4-5, C5H4-6, C5H4O-1, C5H4O-2, C5H4O-3, C5H4O-4, C5H4O-5, C5H4O-6,
C5H4O-7, C5H4O-8, C5H4O-9, C5H4O-10, C5H4O-11, C5H4O-12, C5H4O-13, C5H4O-14,
C5H4O-15, C5H4O-16, C5H5-1, C5H5-2, C5H5-3, C5H5-4, C5H5-5, C5H5-6,
C5H5-7, C5H5-8, C5H5-9, C5H5-10, C5H5-11, C5H5-12, C5H5-13, C5H5-14,
C5H5-15, C5H5-16, C5H5-17, C5H5O-1, C5H5O-2, C5H5O-3, C5H5O-4, C5H5O-5,
C5H5O2-1, C5H5O2-2, C5H6-1, C5H6-2, C5H6-3, C5H6-4, C5H6-5, C5H7-1,
C5H7-2, C5H7-3, C5H9, C6H2-1, C6H2-2, C6H3-1, C6H3-2, C6H3-3, C6H3-4,
C6H3-5, C6H3-6, C6H3O-1, C6H3O-2, C6H3O-3, C6H3O-4, C6H3O-5, C6H3O-6,
C6H4-1, C6H4-2, C6H4-3, C6H4-4, C6H5-1, C6H5-2, C6H5-3, C6H5-4, C6H5-5,
C6H5-6, C6H5O-1, C6H5O-2, C6H5O-3, C6H5O-4, C6H5O3, C6H6-1, C6H6-2,
C6H6-3, C6H6-4, C6H6-5, C6H6-6, C6H6-7, C6H6-8, C6H6-9, C6H6-10, C6H6-11,
C6H6-12, C6H6-13, C6H6-14, C6H6-15, C6H6-16, C6H6-17, C6H6-18, C6H6-19,
C6H6-20, C6H7-1, C6H7-2, C6H7-3, C6H7-4, C6H7-5, C6H7-6, C6H7-7, C6H7-8,
C7H2-1, C7H2-2, C7H2-3, C7H2-4, C7H3-1, C7H3-2, C7H3-3, C7H3-4, C7H3-5,
C7H3-6, C7H3-7, C7H4-1, C7H4-2, C7H4-3, C7H4-4, C7H4-5, C7H4-6, C7H4-7,
C7H5-1, C7H5-2, C7H5-3, C7H5-4, C7H5O-1, C7H5O-2, C7H7-1, C7H7-2, C7H7-3,
C7H7-4, C7H8-1, C7H8-2, C7H8-3, C7H9, C8H5, C8H6, C8H7-1, C8H7-2, C8H8-1,
C8H8-2, C9H7-1, C9H7-2, C9H7-3, C9H8-1, C9H8-2, C9H8-3, C9H8-4, C9H8-5,
C9H9-1, C9H9-2, C9H9-3, C9H9-4, C9H9-5, C9H9-6, C9H9-7, C9H9-8, C9H9-9,
C9H9-10, C9H9-11, C9H9-12, C9H9-13, C9H9-14, C9H9-15, C9H9-16, C9H9-17,
C9H9-18, C9H9-19, C9H9-20, C9H9-21, C9H9-22, C9H10-1, C9H10-2, C9H10-3,
C9H10-4, C9H10-5, C9H11-1, C9H11-2, C9H11-3, C9H11-4, C9H11-5, C9H11-6,
C9H11-7, C9H11-8, C9H11-9, C9H11-10, C9H11-11, C9H11-12, C10H6-1, C10H6-2,
C10H6-3, C10H6-4, C10H6-5, C10H7-1, C10H7-2, C10H7-3, C10H7-4, C10H7-5,
C10H7-6, C10H8-1, C10H8-2, C10H8-3, C10H8-4, C10H8-5, C10H8-6, C10H8-7,
C10H8-8, C10H8-9, C10H8-10, C10H8-11, C10H8-12, C10H9-1, C10H9-2, C10H9-3,
C10H9-4, C10H9-5, C10H9-6, C10H9-7, C10H9-8, C10H9-9, C10H9-10, C10H9-11,
C10H9-12, C10H9-13, C10H9-14, C10H9-15, C10H9-16, C10H9-17, C10H9-18,
C10H9-19, C10H9-20, C10H9-21, C10H9-22, C10H9-23, C10H9-24, C10H9-25,
C10H9-26, C10H9-27, C10H9-28, C10H9-29, C10H9-30, C10H9-31, C10H9-32,
C10H9-33, C10H9-34, C10H9-35, C10H9-36, C10H9-37, C10H9-38, C10H9-39,
C10H9-40, C10H9-41, C10H9-42, C10H10-1, C10H10-2, C10H10-3, C10H10-4,
C10H10-5, C10H10-6, C10H10-7, C10H10-8, C10H10-9, C10H10-10, C10H10-11,
C10H10-12, C10H10-13, C10H10-14, C10H10-15, C10H10-16, C10H10-17, C10H10-18,
C10H10-19, C10H10-20, C10H10-21, C10H10-22, C10H10-23, C10H10-24, C10H10-25,
C10H10-26, C10H10-27, C10H10-28, C10H10-29, C10H10-30, C10H10-31, C10H11-1,
C10H11-2, C10H11-3, C10H11-4, C10H11-5, C10H11-6, C10H11-7, C10H11-8,
C10H11-9, C10H11-10, C10H11-11, C10H11-12, C10H11-13, C10H11-14, C10H11-15,
C10H11-16, C10H11-17, C10H11-18, C10H11-19, C10H11-20, C10H11-21, C10H11-22,
C10H11-23, C10H11-24, C10H11-25, C10H11-26, C10H11-27, C10H11-28, C10H11-29,
C10H11-30, C10H11-31, C10H11-32, C12H8-1, C12H8-2, C12H8-3, C12H8-4,
C12H8-5, C12H9-1, C12H9-2, C12H9-3, C12H9-4, C12H9-5, C12H9-6, C12H9-7,
C12H9-8, C12H9-9, C12H9-10, C12H9-11, C12H9-12]
kinetics: gas
state: {T: 300.0, P: 1 atm}
elements:
- symbol: Ci
atomic-weight: 13.003
- symbol: D
atomic-weight: 2.014
- symbol: Oi
atomic-weight: 18.0
- symbol: T
atomic-weight: 3.016
species:
- name: Ar
composition: {Ar: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967]
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967]
note: 'Thermo library: FFCM1(-)'
note: '[Ar]'
- name: Ne
composition: {Ne: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532]
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532]
note: 'Thermo library: primaryThermoLibrary'
note: '[Ne]'
- name: N2
composition: {N: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 1476.5, 5000.0]
data:
- [3.54136017, -6.93374234e-04, 2.10102428e-06, -1.28972949e-09, 2.58598645e-13,
-1041.1782, 2.99222674]
- [2.83317744, 1.60016503e-03, -6.09980897e-07, 1.06349431e-10, -6.90914308e-15,
-872.927385, 6.54633959]
note: 'Thermo library: primaryThermoLibrary'
note: N#N
- name: He
composition: {He: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 3142.77, 5000.0]
data:
- [2.5, 9.62838494e-15, -1.50167895e-17, 7.73923008e-21, -1.2321044e-24,
-745.375, 0.928724]
- [2.5, 3.32026413e-12, -1.37161245e-15, 2.48094222e-19, -1.65799619e-23,
-745.374998, 0.928724018]
note: 'Thermo library: primaryThermoLibrary'
note: '[He]'
- name: O2
composition: {O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.78246, -2.99673e-03, 9.8473e-06, -9.6813e-09, 3.24373e-12, -1063.94,
3.65768]
- [3.66096, 6.56366e-04, -1.4115e-07, 2.05798e-11, -1.29913e-15, -1215.98,
3.41536]
note: 'Thermo library: FFCM1(-)'
note: '[O][O]'
- name: CO
composition: {C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.57953, -6.10354e-04, 1.01681e-06, 9.07006e-10, -9.04424e-13, -1.43441e+04,
3.50841]
- [3.04849, 1.35173e-03, -4.85794e-07, 7.88536e-11, -4.69807e-15, -1.42661e+04,
6.0171]
note: 'Thermo library: FFCM1(-)'
note: '[C-]#[O+]'
- name: CO2
composition: {C: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.35681, 8.98413e-03, -7.12206e-06, 2.4573e-09, -1.42885e-13, -4.8372e+04,
9.9009]
- [4.63651, 2.74146e-03, -9.95898e-07, 1.60387e-10, -9.16199e-15, -4.90249e+04,
-1.9349]
note: 'Thermo library: FFCM1(-)'
note: O=C=O
- name: CH4
composition: {H: 4, C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [5.14911, -0.0136622, 4.91454e-05, -4.84247e-08, 1.66603e-11, -1.02466e+04,
-4.63849]
- [1.65326, 0.0100263, -3.31661e-06, 5.36483e-10, -3.14697e-14, -1.00096e+04,
9.90506]
note: 'Thermo library: FFCM1(-)'
note: C
- name: C2H2-1
composition: {H: 2, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [0.80868, 0.0233616, -3.55172e-05, 2.80153e-08, -8.50075e-12, 2.6429e+04,
13.9397]
- [4.65878, 4.88397e-03, -1.60829e-06, 2.46975e-10, -1.38606e-14, 2.57594e+04,
-3.99838]
note: 'Thermo library: FFCM1(-)'
note: C#C
- name: O
composition: {O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.16827, -3.27932e-03, 6.64306e-06, -6.12807e-09, 2.11266e-12, 2.91223e+04,
2.05193]
- [2.54364, -2.73162e-05, -4.1903e-09, 4.95482e-12, -4.79554e-16, 2.9226e+04,
4.92229]
note: 'Thermo library: FFCM1(-)'
note: '[O]'
- name: H
composition: {H: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.5, 0.0, 0.0, 0.0, 0.0, 2.54737e+04, -0.446683]
- [2.5, 0.0, 0.0, 0.0, 0.0, 2.54737e+04, -0.446683]
note: 'Thermo library: FFCM1(-)'
note: '[H]'
- name: HO
composition: {H: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.99198, -2.40107e-03, 4.61664e-06, -3.87916e-09, 1.3632e-12, 3368.9,
-0.103998]
- [2.83853, 1.10741e-03, -2.94e-07, 4.20699e-11, -2.4229e-15, 3697.81,
5.84495]
note: 'Thermo library: FFCM1(-)'
note: '[OH]'
- name: HO2
composition: {H: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 5000.0]
data:
- [4.3018, -4.74912e-03, 2.11583e-05, -2.42764e-08, 9.29225e-12, 264.018,
3.71666]
- [4.17229, 1.88118e-03, -3.46277e-07, 1.94658e-11, 1.76257e-16, 31.0207,
2.95768]
note: 'Thermo library: FFCM1(-)'
note: '[O]O'
- name: H2
composition: {H: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.34433, 7.98052e-03, -1.94782e-05, 2.01572e-08, -7.37612e-12, -917.935,
0.68301]
- [2.93287, 8.26608e-04, -1.46402e-07, 1.541e-11, -6.88805e-16, -813.066,
-1.02433]
note: 'Thermo library: FFCM1(-)'
note: '[H][H]'
- name: H2O
composition: {H: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.19864, -2.0364e-03, 6.52034e-06, -5.48793e-09, 1.77197e-12, -3.02937e+04,
-0.849009]
- [2.67704, 2.97318e-03, -7.73769e-07, 9.44335e-11, -4.269e-15, -2.98859e+04,
6.88255]
note: 'Thermo library: FFCM1(-)'
note: O
- name: H2O2
composition: {H: 2, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.31515, -8.47391e-04, 1.76404e-05, -2.26763e-08, 9.0895e-12, -1.77067e+04,
3.27373]
- [4.57977, 4.05326e-03, -1.29845e-06, 1.98211e-10, -1.13969e-14, -1.80072e+04,
0.664971]
note: 'Thermo library: FFCM1(-)'
note: OO
- name: C
composition: {C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.55424, -3.21538e-04, 7.33792e-07, -7.32235e-10, 2.66521e-13, 8.54427e+04,
4.53131]
- [2.60558, -1.95934e-04, 1.06737e-07, -1.64239e-11, 8.18706e-16, 8.54117e+04,
4.19239]
note: 'Thermo library: FFCM1(-)'
note: '[C]'
- name: CH
composition: {H: 1, C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.48976, 3.24322e-04, -1.68998e-06, 3.16284e-09, -1.40618e-12, 7.06126e+04,
2.08428]
- [2.52094, 1.76536e-03, -4.61477e-07, 5.92897e-11, -3.34745e-15, 7.09468e+04,
7.40518]
note: 'Thermo library: FFCM1(-)'
note: '[CH]'
- name: CHO
composition: {H: 1, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.23755, -3.32075e-03, 1.4003e-05, -1.3424e-08, 4.37416e-12, 3872.41,
3.30835]
- [3.92002, 2.52279e-03, -6.71004e-07, 1.05616e-10, -7.43798e-15, 3653.43,
3.58077]
note: 'Thermo library: FFCM1(-)'
note: '[CH]=O'
- name: CHO2-1
composition: {H: 1, C: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.92208, 7.62454e-03, 3.29884e-06, -1.07135e-08, 5.11587e-12, -2.30282e+04,
11.2926]
- [5.39206, 4.11221e-03, -1.48195e-06, 2.39875e-10, -1.43903e-14, -2.38607e+04,
-2.23529]
note: 'Thermo library: FFCM1(-)'
note: O=[C]O
- name: CHO2-2
composition: {H: 1, C: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 1184.07, 5000.0]
data:
- [3.51544794, 0.0112656128, -9.58083872e-06, 4.36318806e-09, -8.44584202e-13,
-1.66722453e+04, 7.37034532]
- [5.09940708, 5.91472062e-03, -2.80224366e-06, 5.46640617e-10, -3.8773729e-14,
-1.70473493e+04, -0.538965358]
note: 'Thermo library: DFT_QCI_thermo'
note: '[O]C=O'
- name: CHO3
composition: {H: 1, C: 1, O: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 968.18, 5000.0]
data:
- [3.28602936, 9.07560641e-03, 1.53520307e-05, -2.86389016e-08, 1.19721073e-11,
-4.58350952e+04, 11.0209016]
- [8.68685988, 3.22550864e-03, -1.09080148e-06, 2.46310283e-10, -2.15831718e-14,
-4.76525022e+04, -18.845186]
note: 'Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H)
+ group(Cds-OdOsOs) + radical(OC=OOJ)'
note: '[O]C(=O)O'
- name: CHO4
composition: {H: 1, C: 1, O: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 929.3, 5000.0]
data:
- [2.55600603, 0.0161654577, 3.39924073e-05, -6.86966038e-08, 3.08173479e-11,
-5.19968524e+04, 16.1542859]
- [16.8555015, -5.29690409e-03, 3.93045236e-06, -7.12810677e-10, 4.1207045e-14,
-5.63855361e+04, -61.0973243]
note: 'Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cds-OdOsOs) + radical(C(=O)OOJ)'
note: '[O]OC(=O)O'
- name: CH2-1
composition: {H: 2, C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.71758, 1.27391e-03, 2.17347e-06, -3.48858e-09, 1.65209e-12, 4.58724e+04,
1.75298]
- [3.14632, 3.03671e-03, -9.96474e-07, 1.50484e-10, -8.57336e-15, 4.60413e+04,
4.72342]
note: 'Thermo library: FFCM1(-)'
note: '[CH2]'
- name: CH2-2
composition: {H: 2, C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.19331, -2.33105e-03, 8.15676e-06, -6.62986e-09, 1.93233e-12, 5.03662e+04,
-0.746734]
- [3.13502, 2.89594e-03, -8.16668e-07, 1.13573e-10, -6.36263e-15, 5.05041e+04,
4.06031]
note: 'Thermo library: FFCM1(-)'
note: '[CH2]'
- name: CH2O
composition: {H: 2, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.79372, -9.90833e-03, 3.7322e-05, -3.79285e-08, 1.31773e-11, -1.43792e+04,
0.602798]
- [3.16953, 6.19321e-03, -2.25056e-06, 3.65976e-10, -2.20149e-14, -1.45487e+04,
6.04208]
note: 'Thermo library: FFCM1(-)'
note: C=O
- name: CH2O2
composition: {H: 2, C: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 997.63, 5000.0]
data:
- [3.76621511, -8.67473271e-04, 3.32880508e-05, -3.95813517e-08, 1.39940252e-11,
-4.68302032e+04, 7.56894918]
- [5.52471335, 7.79112006e-03, -3.35077845e-06, 6.86800501e-10, -5.23895696e-14,
-4.79628102e+04, -4.82861876]
note: 'Thermo library: DFT_QCI_thermo'
note: O=CO
- name: CH3
composition: {H: 3, C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.65718, 2.1266e-03, 5.45839e-06, -6.6181e-09, 2.46571e-12, 1.64227e+04,
1.67354]
- [2.97812, 5.79785e-03, -1.97558e-06, 3.07298e-10, -1.79174e-14, 1.65095e+04,
4.72248]
note: 'Thermo library: FFCM1(-)'
note: '[CH3]'
- name: CH3O-1
composition: {H: 3, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.71181, -2.80463e-03, 3.76551e-05, -4.73072e-08, 1.86588e-11, 1295.7,
6.57241]
- [4.75779, 7.44142e-03, -2.69705e-06, 4.38091e-10, -2.63537e-14, 378.112,
-1.9668]
note: 'Thermo library: FFCM1(-)'
note: C[O]
- name: CH3O-2
composition: {H: 3, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.47834, -1.3507e-03, 2.78485e-05, -3.64869e-08, 1.47907e-11, -3500.73,
3.30913]
- [5.09314, 5.94761e-03, -2.06497e-06, 3.23008e-10, -1.88126e-14, -4034.1,
-1.84691]
note: 'Thermo library: FFCM1(-)'
note: '[CH2]O'
- name: CH3O2-1
composition: {H: 3, C: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.9717, -5.29357e-03, 4.77334e-05, -5.77066e-08, 2.2222e-11, -129.022,
2.81501]
- [5.5553, 9.12236e-03, -3.23852e-06, 5.18714e-10, -3.08834e-14, -1035.69,
-3.99159]
note: 'Thermo library: FFCM1(-)'
note: CO[O]
- name: CH3O2-2
composition: {H: 3, C: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 928.33, 5000.0]
data:
- [2.85644273, 0.0201433161, -7.52660877e-06, -9.66998156e-09, 6.63678884e-12,
6647.27784, 10.9503172]
- [9.91697324, 2.63661506e-03, -1.08458019e-07, -1.03743745e-11, -4.90108351e-16,
4779.83358, -25.5851262]
note: 'Thermo library: FFCM1(-) + radical(CsJOOH)'
note: '[CH2]OO'
- name: CH4O
composition: {H: 4, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [5.65851, -0.0162983, 6.91938e-05, -7.58373e-08, 2.80428e-11, -2.5612e+04,
-0.897331]
- [3.52727, 0.0103179, -3.62893e-06, 5.77448e-10, -3.42183e-14, -2.60029e+04,
5.16759]
note: 'Thermo library: FFCM1(-)'
note: CO
- name: C2H
composition: {H: 1, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.89868, 0.0132988, -2.80733e-05, 2.89485e-08, -1.07502e-11, 6.70616e+04,
6.18548]
- [3.6627, 3.82492e-03, -1.36633e-06, 2.13455e-10, -1.23217e-14, 6.71684e+04,
3.92206]
note: 'Thermo library: FFCM1(-)'
note: '[C]#C'
- name: C2HO
composition: {H: 1, C: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [1.87608, 0.0221205, -3.58869e-05, 3.05403e-08, -1.01281e-11, 2.01634e+04,
13.6968]
- [5.91479, 3.71409e-03, -1.30137e-06, 2.06473e-10, -1.21477e-14, 1.93596e+04,
-5.50567]
note: 'Thermo library: FFCM1(-)'
note: C#C[O]
- name: C2HO2
composition: {H: 1, C: 2, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 1504.29, 5000.0]
data:
- [3.25386352, 0.0154074375, -1.14325586e-05, 4.2910411e-09, -6.5869785e-13,
-9058.53323, 11.1538795]
- [6.43153381, 6.95777662e-03, -3.00695561e-06, 5.56990607e-10, -3.81280335e-14,
-1.00145563e+04, -5.47403762]
note: 'Thermo library: DFT_QCI_thermo'
note: O=[C]C=O
- name: C2H2-2
composition: {H: 2, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.28155, 6.97643e-03, -2.38528e-06, -1.21078e-09, 9.82042e-13, 4.83192e+04,
5.92036]
- [4.27807, 4.75623e-03, -1.63007e-06, 2.54623e-10, -1.4886e-14, 4.8014e+04,
0.639979]
note: 'Thermo library: FFCM1(-)'
note: '[C]=C'
- name: C2H2O-1
composition: {H: 2, C: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.13241, 0.0181319, -1.74093e-05, 9.35336e-09, -2.01725e-12, -7148.09,
13.3808]
- [5.75871, 6.35124e-03, -2.25955e-06, 3.62322e-10, -2.15856e-14, -8085.33,
-4.9649]
note: 'Thermo library: FFCM1(-)'
note: C=C=O
- name: C2H2O-2
composition: {H: 2, C: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.05541, 0.0252003, -3.80822e-05, 3.09891e-08, -9.898e-12, 9768.72,
12.2272]
- [6.3751, 5.49429e-03, -1.88137e-06, 2.93804e-10, -1.71772e-14, 8932.78,
-8.24498]
note: 'Thermo library: FFCM1(-)'
note: C#CO
- name: C2H2O-3
composition: {H: 2, C: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1086.63, 5000.0]
data:
- [2.7570766, 0.0264179596, -3.8008068e-05, 2.57178573e-08, -6.49411659e-12,
2.64228608e+04, 8.22743353]
- [8.65369561, 1.79596154e-03, 5.70754238e-09, -7.38186675e-11, 7.92380698e-15,
2.53135216e+04, -19.9181141]
note: 'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdOsH)
+ group(CdJ2_singlet-Cds)'
note: '[C]=CO'
- name: C2H3
composition: {H: 3, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.36378, 2.65766e-04, 2.79621e-05, -3.72987e-08, 1.5159e-11, 3.4475e+04,
7.9151]
- [4.15027, 7.54021e-03, -2.62998e-06, 4.15974e-10, -2.45408e-14, 3.38566e+04,
1.72812]
note: 'Thermo library: FFCM1(-)'
note: '[CH]=C'
- name: C2H3O-1
composition: {H: 3, C: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.03587, 8.77295e-04, 3.071e-05, -3.92476e-08, 1.52969e-11, -2682.07,
7.86177]
- [5.31372, 9.17378e-03, -3.32204e-06, 5.39475e-10, -3.24524e-14, -3645.04,
-1.67576]
note: 'Thermo library: FFCM1(-)'
note: C[C]=O
- name: C2H3O-2
composition: {H: 3, C: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.66874, 9.6233e-03, 1.60617e-05, -2.87682e-08, 1.2503e-11, 219.438,
12.5694]
- [5.91637, 8.8465e-03, -3.14955e-06, 5.05413e-10, -3.01305e-14, -1047.8,
-6.1065]
note: 'Thermo library: FFCM1(-)'
note: '[CH2]C=O'
- name: C2H3O-3
composition: {H: 3, C: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 919.51, 5000.0]
data:
- [3.08187076, 0.0104652995, 2.52032299e-05, -4.72189303e-08, 2.08829397e-11,
1.43106565e+04, 10.1559008]
- [11.3957549, -4.41331006e-04, 1.78871494e-06, -3.67207848e-10, 2.20245412e-14,
1.17138508e+04, -35.0628335]
note: 'Thermo library: DFT_QCI_thermo'
note: '[CH]=CO'
- name: C2H3O-4
composition: {H: 3, C: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.58349, -6.02276e-03, 6.32427e-05, -8.18541e-08, 3.30445e-11, 1.85681e+04,
9.59726]
- [5.60158, 9.17614e-03, -3.28029e-06, 5.27904e-10, -3.15362e-14, 1.71446e+04,
-5.47229]
note: 'Thermo library: FFCM1(-)'
note: '[CH]1CO1'
- name: C2H4-1
composition: {H: 4, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.9592, -7.57051e-03, 5.7099e-05, -6.91588e-08, 2.69884e-11, 5089.78,
4.0973]
- [3.99183, 0.0104834, -3.71721e-06, 5.94628e-10, -3.5363e-14, 4268.66,
-0.269082]
note: 'Thermo library: FFCM1(-)'
note: C=C
- name: C2H4-2
composition: {H: 4, C: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 990.23, 5000.0]
data:
- [3.734315, 2.34889065e-03, 2.20923229e-05, -2.60627973e-08, 9.04784367e-12,
4.26511888e+04, 6.39832606]
- [3.97024133, 0.0104688241, -3.95151144e-06, 7.2401583e-10, -5.10035297e-14,
4.215964e+04, 3.01636253]
note: 'Thermo library: DFT_QCI_thermo'
note: C=C
- name: C2H4O-1
composition: {H: 4, C: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.72946, -3.19329e-03, 4.75349e-05, -5.74586e-08, 2.19311e-11, -2.15729e+04,
4.10302]
- [5.40411, 0.0117231, -4.22631e-06, 6.83725e-10, -4.09849e-14, -2.25931e+04,
-3.48079]
note: 'Thermo library: FFCM1(-)'
note: CC=O
- name: C2H4O-2
composition: {H: 4, C: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.28758, 0.0197013, 1.96383e-06, -1.9439e-08, 1.02617e-11, -1.65373e+04,
14.1333]
- [7.49818, 0.0103957, -3.66891e-06, 5.85206e-10, -3.47374e-14, -1.81643e+04,
-13.8388]
note: 'Thermo library: FFCM1(-)'
note: C=CO
- name: C2H5
composition: {H: 5, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.24186, -3.56905e-03, 4.82667e-05, -5.85401e-08, 2.25805e-11, 1.2969e+04,
4.44704]
- [4.32196, 0.0123931, -4.39681e-06, 7.0352e-10, -4.18435e-14, 1.21759e+04,
0.171104]
note: 'Thermo library: FFCM1(-)'
note: C[CH2]
- name: C2H6
composition: {H: 6, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.29143, -5.50155e-03, 5.99438e-05, -7.08466e-08, 2.68686e-11, -1.15222e+04,
2.66679]
- [4.04666, 0.0153539, -5.47039e-06, 8.77827e-10, -5.23168e-14, -1.24473e+04,
-0.968698]
note: 'Thermo library: FFCM1(-)'
note: CC
- name: C3H2O-1
composition: {H: 2, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1040.53, 5000.0]
data:
- [3.06053945, 0.0177780606, -8.66400362e-06, -1.08550387e-09, 1.5950572e-12,
1.43666809e+04, 10.6365497]
- [6.91875884, 8.49811557e-03, -3.28960603e-06, 5.98840795e-10, -4.16223903e-14,
1.32632146e+04, -9.57462107]
note: 'Thermo library: DFT_QCI_thermo'
note: C#CC=O
- name: C3H2O-2
composition: {H: 2, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 948.68, 5000.0]
data:
- [3.04199108, 0.0225451973, -2.24551135e-05, 1.29791392e-08, -3.21532691e-12,
3.35333136e+04, 9.91543971]
- [5.58518158, 0.011821775, -5.49927816e-06, 1.06335973e-09, -7.51292271e-14,
3.30507946e+04, -2.21991601]
note: 'Thermo group additivity estimation: group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cd)H)
+ group(CdJ2_singlet-Cds)'
note: '[C]=CC=O'
- name: C3H3-1
composition: {H: 3, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 1285.11, 5000.0]
data:
- [3.02395174, 0.0204689456, -1.75709152e-05, 8.08485473e-09, -1.5054615e-12,
4.06048131e+04, 8.24919301]
- [7.03262642, 7.99165951e-03, -3.00724885e-06, 5.29779555e-10, -3.57295748e-14,
3.95744946e+04, -12.0959018]
note: 'Thermo library: CurranPentane'
note: '[CH]=C=C'
- name: C3H3-2
composition: {H: 3, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 596.31, 5000.0]
data:
- [3.47197767, 0.0124966673, -6.56989119e-07, -1.07196504e-08, 8.00027951e-12,
6.12761307e+04, 7.3484366]
- [4.11419092, 0.0109708417, -3.81714719e-06, 6.37472132e-10, -4.1385672e-14,
6.11500759e+04, 4.16740463]
note: 'Thermo library: DFT_QCI_thermo + radical(Acetyl)'
note: '[C]#CC'
- name: C3H3-3
composition: {H: 3, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 948.32, 5000.0]
data:
- [3.60140613, 1.423358e-03, 3.59448084e-05, -4.70272824e-08, 1.79582498e-11,
6.01170927e+04, 7.94677672]
- [6.85792061, 6.45830811e-03, -1.7101322e-06, 3.16844151e-10, -2.54106286e-14,
5.8655412e+04, -12.0414075]
note: 'Thermo library: DFT_QCI_thermo + radical(cyclopropenyl-vinyl)'
note: '[C]1=CC1'
- name: C3H3-4
composition: {H: 3, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 917.28, 5000.0]
data:
- [3.94563893, -0.0154807202, 9.80918855e-05, -1.20724341e-07, 4.66639146e-11,
5.22468537e+04, 4.11649048]
- [10.2692645, -1.7397497e-04, 2.9376913e-06, -6.03140377e-10, 3.55109219e-14,
4.92826681e+04, -35.6791584]
note: 'Thermo library: DFT_QCI_thermo + radical(cyclopropenyl-allyl)'
note: '[CH]1C=C1'
- name: C3H3O-1
composition: {H: 3, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1002.98, 5000.0]
data:
- [3.08334883, 0.0153203595, 6.54309688e-06, -1.77541592e-08, 7.3939794e-12,
1.00675131e+04, 11.8950248]
- [6.97834544, 0.0111885751, -4.32952793e-06, 8.0676033e-10, -5.75273308e-14,
8712.68839, -9.76665834]
note: 'Thermo library: DFT_QCI_thermo'
note: C=C[C]=O
- name: C3H3O-2
composition: {H: 3, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1153.82, 5000.0]
data:
- [2.94221024, 0.0199512846, -7.73714903e-06, -1.79864693e-09, 1.45937164e-12,
2.10358369e+04, 13.0041624]
- [6.85876837, 0.0121082492, -4.99617093e-06, 9.25160165e-10, -6.41111515e-14,
1.97503051e+04, -8.1055411]
note: 'Thermo library: DFT_QCI_thermo'
note: C=[C]C=O
- name: C3H3O-3
composition: {H: 3, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 915.48, 5000.0]
data:
- [3.11443277, -4.14212435e-03, 9.97549082e-05, -1.41679094e-07, 5.83302752e-11,
1.70820693e+04, 9.24942154]
- [18.2433601, -9.03327517e-03, 7.47499518e-06, -1.4439637e-09, 9.02140802e-14,
1.17469362e+04, -76.4124259]
note: |-
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(methyleneoxirane) +
radical(C=CCJO)
note: C=C1[CH]O1
- name: C3H3O-4
composition: {H: 3, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 871.61, 5000.0]
data:
- [2.32115419, 0.0246466777, 1.2851504e-05, -5.24466741e-08, 2.80321518e-11,
1.55166333e+04, 12.7354376]
- [16.9469383, -7.20318831e-03, 6.96385534e-06, -1.51592619e-09, 1.072849e-13,
1.16272693e+04, -63.5013468]
note: 'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH)
+ group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ)'
note: '[CH]=C=CO'
- name: C3H3O-5
composition: {H: 3, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 955.73, 5000.0]
data:
- [3.42124899, 2.45105515e-03, 4.73635076e-05, -6.28671085e-08, 2.40318064e-11,
3.35568071e+04, 10.7594455]
- [8.39348024, 7.85521559e-03, -2.26075215e-06, 4.46727966e-10, -3.67436501e-14,
3.14091381e+04, -19.267045]
note: 'Thermo library: DFT_QCI_thermo + radical(Cds_S)'
note: '[C]1=COC1'
- name: C3H3O2-1
composition: {H: 3, C: 3, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 1179.23, 5000.0]
data:
- [2.20489971, 0.0363637804, -3.70353472e-05, 1.95555968e-08, -4.0602271e-12,
3.0187644e+04, 17.3230332]
- [9.98299386, 9.98086142e-03, -3.47675315e-06, 5.84075687e-10, -3.83220139e-14,
2.83531617e+04, -21.4842964]
note: 'Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-OsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds)
+ radical(ROOJ)'
note: C=C=CO[O]
- name: C3H3O2-2
composition: {H: 3, C: 3, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 942.23, 5000.0]
data:
- [2.29016955, 0.0394600093, -5.33352853e-05, 4.08827239e-08, -1.22877441e-11,
2.92195333e+04, 16.1946684]
- [6.81696601, 0.0148147935, -5.45994612e-06, 8.95122166e-10, -5.57472376e-14,
2.8607418e+04, -4.09656736]
note: 'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH)
+ group(Cs-CtOsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(ROOJ)'
note: C#CCO[O]
- name: C3H3O2-3
composition: {H: 3, C: 3, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 965.37, 5000.0]
data:
- [2.93791382, 0.0131609614, 3.16356467e-05, -5.09511931e-08, 2.04043793e-11,
2.93328686e+04, 15.7895236]
- [9.78789228, 0.0102780639, -3.50702992e-06, 6.8012732e-10, -5.25114587e-14,
2.68221024e+04, -23.1704431]
note: |-
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) +
ring(12dioxolene) + radical(Cds_S)
note: '[C]1=COOC1'
- name: C3H3O2-4
composition: {H: 3, C: 3, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 904.95, 5000.0]
data:
- [2.59448576, 0.0215577635, 1.48568528e-05, -4.15121448e-08, 1.98465094e-11,
3.35092382e+04, 16.0967323]
- [11.8184671, 5.68263103e-03, -9.57332561e-08, -9.63148132e-11, 6.69266076e-15,
3.08203732e+04, -33.1148341]
note: |-
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(dioxirane) +
radical(Cds_S)
note: C=[C]C1OO1
- name: C3H3O2-5
composition: {H: 3, C: 3, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 1335.24, 5000.0]
data:
- [2.68899864, 0.0301409171, -2.32871032e-05, 9.30139029e-09, -1.56937749e-12,
-8891.39988, 16.5250122]
- [7.34751117, 0.0161853515, -7.60952831e-06, 1.47380498e-09, -1.03802647e-13,
-1.01354477e+04, -7.29645059]
note: 'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + radical(CJCC=O)'
note: '[CH2]C(=O)C=O'
- name: C3H3O3-1
composition: {H: 3, C: 3, O: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 504.42, 5000.0]
data:
- [2.2600872, 0.0451317856, -4.68316999e-05, 5.62164217e-09, 1.95208262e-11,
-1314.89127, 18.2284054]
- [6.49927012, 0.0224468144, -1.18799062e-05, 2.39042531e-09, -1.71012961e-13,
-1881.62431, -0.700624697]
note: |-
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH) + group(Cds-O2d(Cds-Cds)H)
+ radical(ROOJ)
note: C=C(C=O)O[O]
- name: C3H3O3-2
composition: {H: 3, C: 3, O: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 893.32, 5000.0]
data:
- [1.6551374, 0.0248804, 6.4233495e-05, -1.31052938e-07, 6.13404204e-11,
2756.06354, 20.4212187]
- [26.9693663, -0.0165308021, 1.2975152e-05, -2.6542173e-09, 1.79647147e-13,
-4637.06346, -114.915442]
note: |-
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-OdCsH) + ring(dioxirane) +
radical(CJCOOH)
note: '[CH2]C1(C=O)OO1'
- name: C3H4-1
composition: {H: 4, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 969.98, 5000.0]
data:
- [3.30524825, 0.0109262987, 1.31994704e-05, -2.25171697e-08, 8.87453496e-12,
2.07382223e+04, 7.19157768]
- [5.80049688, 0.0113536743, -4.03495991e-06, 7.19075351e-10, -5.02194664e-14,
1.97499833e+04, -7.36937847]
note: 'Thermo library: DFT_QCI_thermo'
note: C#CC
- name: C3H4-2
composition: {H: 4, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 756.53, 5000.0]
data:
- [3.12442526, 0.0207345138, -1.96570978e-05, 1.49091077e-08, -5.38060501e-12,
4.38597693e+04, 8.50628431]
- [3.81496593, 0.0157057157, -6.95465712e-06, 1.30829802e-09, -9.0646511e-14,
4.37947115e+04, 5.62806154]
note: 'Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) +
group(Cds-CdsCsH) + group(CdJ2_singlet-Cds)'
note: '[C]=CC'
- name: C3H4-3
composition: {H: 4, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 949.71, 5000.0]
data:
- [3.37444736, 7.04648759e-03, 2.782955e-05, -3.99430121e-08, 1.55722586e-11,
2.11885618e+04, 7.62056137]
- [6.79963892, 9.59965344e-03, -3.02060402e-06, 5.37808484e-10, -3.92590259e-14,
1.97722392e+04, -12.7586714]
note: 'Thermo library: DFT_QCI_thermo'
note: C=C=C
- name: C3H4-4
composition: {H: 4, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 1486.89, 5000.0]
data:
- [3.27126945, 0.0148568258, -3.12435456e-06, -2.05172067e-09, 7.83050262e-13,
5.50184213e+04, 9.933303]
- [5.74925583, 0.012647408, -5.39154408e-06, 9.80676172e-10, -6.57452132e-14,
5.37888559e+04, -4.6612322]
note: 'Thermo group additivity estimation: group(Cds-CdsCsH) + group(Cds-CdsHH)
+ group(CsJ2_singlet-CsH)'
note: '[CH]C=C'
- name: C3H4-5
composition: {H: 4, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 938.64, 5000.0]
data:
- [3.63520664, -3.23153331e-03, 6.10389949e-05, -7.68405327e-08, 2.92237943e-11,
3.2671583e+04, 7.35708938]
- [7.97922993, 7.07126937e-03, -1.47314556e-06, 2.63804061e-10, -2.31983253e-14,
3.05867319e+04, -20.0869128]
note: 'Thermo library: DFT_QCI_thermo'
note: C1=CC1
- name: C3H4-6
composition: {H: 4, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 956.88, 5000.0]
data:
- [3.59933706, -5.38293278e-04, 5.33059125e-05, -6.53644234e-08, 2.40451106e-11,
5.6639416e+04, 18.3425815]
- [6.27825314, 0.0121798113, -4.12243166e-06, 7.66998589e-10, -5.71652519e-14,
5.50318054e+04, -0.184909544]
note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH)
+ group(CsJ2_singlet-CsH) + ring(Cyclopropane)'
note: '[C]1CC1'
- name: C3H4O-1
composition: {H: 4, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1106.37, 5000.0]
data:
- [3.00496509, 0.0183622137, -5.86273596e-07, -8.19950383e-09, 3.38640683e-12,
-9308.27849, 12.0089218]
- [5.96288513, 0.0150316128, -6.05409922e-06, 1.11097563e-09, -7.67696576e-14,
-1.04134572e+04, -4.59703062]
note: 'Thermo library: DFT_QCI_thermo'
note: CC=C=O
- name: C3H4O-2
composition: {H: 4, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1025.08, 5000.0]
data:
- [2.94493243, 0.017528046, 8.67159044e-06, -2.0929177e-08, 8.38191665e-12,
-9500.47031, 10.6675055]
- [7.26660002, 0.0139912108, -5.65425201e-06, 1.07052655e-09, -7.65801288e-14,
-1.10866673e+04, -13.7043717]
note: 'Thermo library: DFT_QCI_thermo'
note: C=CC=O
- name: C3H4O-3
composition: {H: 4, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 901.96, 5000.0]
data:
- [2.31574978, 0.0236147598, 2.05714244e-05, -5.73676934e-08, 2.79836501e-11,
-3061.58135, 12.1253111]
- [16.297941, -2.39950183e-03, 3.97522673e-06, -8.57348205e-10, 5.73019836e-14,
-7047.965, -62.0041726]
note: 'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH)
+ group(Cds-CdsHH) + group(Cdd-CdsCds)'
note: C=C=CO
- name: C3H4O-4
composition: {H: 4, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1357.61, 5000.0]
data:
- [2.54661734, 0.0279790992, -2.40892926e-05, 1.19725356e-08, -2.37665923e-12,
2333.42764, 13.751607]
- [7.49667943, 0.0111495514, -3.0142449e-06, 4.05432851e-10, -2.23168344e-14,
1196.25683, -10.8810151]
note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtOsHH)
+ group(Ct-CtCs) + group(Ct-CtH)'
note: C#CCO
- name: C3H4O-5
composition: {H: 4, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 891.95, 5000.0]
data:
- [2.17972141, 0.045115592, -7.58233819e-05, 6.73560121e-08, -2.27276136e-11,
2.55235504e+04, 13.7166945]
- [6.07332694, 0.0159515225, -7.09685483e-06, 1.27783015e-09, -8.38513114e-14,
2.52944982e+04, -2.01287328]
note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cd)OsHH)
+ group(Cds-CdsCsH) + group(CdJ2_singlet-Cds)'
note: '[C]=CCO'
- name: C3H4O-6
composition: {H: 4, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1973.97, 5000.0]
data:
- [3.05555115, 0.0223225495, -8.98185765e-06, 9.1798452e-10, 9.46361102e-14,
2.73501242e+04, 22.9672731]
- [9.5959538, 0.0136009737, -5.7980184e-06, 1.00570912e-09, -6.37654843e-14,
2.3885104e+04, -15.2705425]
note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cds-OdCsH)
+ group(CsJ2_singlet-CsH)'
note: C[C]C=O
- name: C3H5-1
composition: {H: 5, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 988.72, 5000.0]
data:
- [3.22800032, 0.0118522723, 1.72178859e-05, -2.7080925e-08, 1.02841788e-11,
3.06406475e+04, 10.1787388]
- [5.81116745, 0.0140189103, -5.21091079e-06, 9.48998627e-10, -6.6771939e-14,
2.95131361e+04, -5.3729574]
note: 'Thermo library: DFT_QCI_thermo'
note: '[CH]=CC'
- name: C3H5-2
composition: {H: 5, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 1030.45, 5000.0]
data:
- [3.26239076, 0.0120171434, 1.3987524e-05, -2.15733813e-08, 7.78278984e-12,
2.88534513e+04, 10.3011772]
- [5.02499624, 0.015486549, -6.07287035e-06, 1.11596881e-09, -7.79095344e-14,
2.79427414e+04, -0.911622536]
note: 'Thermo library: DFT_QCI_thermo'
note: C=[C]C
- name: C3H5-3
composition: {H: 5, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 942.17, 5000.0]
data:
- [3.29617561, 5.79186783e-03, 4.33933973e-05, -5.99908609e-08, 2.3382306e-11,
1.89082134e+04, 9.01983645]
- [8.0685357, 0.0101838214, -2.84804124e-06, 5.00902587e-10, -3.79647233e-14,
1.69147219e+04, -19.5266286]
note: 'Thermo library: DFT_QCI_thermo'
note: '[CH2]C=C'
- name: C3H5O2
composition: {H: 5, C: 3, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 1108.68, 5000.0]
data:
- [2.29532309, 0.0323534091, -1.53570233e-05, -7.99123061e-10, 1.98657259e-12,
8683.78884, 18.504336]
- [8.87091491, 0.0173881272, -6.95986596e-06, 1.27730532e-09, -8.84657211e-14,
6687.44388, -16.3251601]
note: 'Thermo library: DFT_QCI_thermo'
note: C=CCO[O]
- name: C3H6-1
composition: {H: 6, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 983.75, 5000.0]
data:
- [3.31914299, 8.17932173e-03, 3.34745636e-05, -4.36206306e-08, 1.58218849e-11,
749.324388, 9.5401722]
- [5.36746766, 0.0170744454, -6.35115924e-06, 1.16621493e-09, -8.27636591e-14,
-487.103159, -4.54420233]
note: 'Thermo library: DFT_QCI_thermo'
note: C=CC
- name: C3H6-2
composition: {H: 6, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 1330.24, 5000.0]
data:
- [2.92363274, 0.0210869361, -1.82390275e-06, -5.35956358e-09, 1.86097569e-12,
3.71014625e+04, 19.8374352]
- [5.20764852, 0.0205522164, -8.36243061e-06, 1.49634891e-09, -1.00128758e-13,
3.59334571e+04, 6.06042457]
note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH)
+ group(CsJ2_singlet-CsH)'
note: C[C]C
- name: C3H7
composition: {H: 7, C: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 984.48, 5000.0]
data:
- [3.02812495, 0.0147027008, 2.40496632e-05, -3.66720958e-08, 1.38603833e-11,
1.0512056e+04, 12.4699806]
- [6.16554952, 0.0184492613, -6.79017925e-06, 1.23046478e-09, -8.6384368e-14,
9095.01178, -6.676715]
note: 'Thermo library: DFT_QCI_thermo'
note: '[CH2]CC'
- name: C4H2-1
composition: {H: 2, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 925.87, 5000.0]
data:
- [1.95504438, 0.0342336942, -4.58482949e-05, 3.14013331e-08, -8.37632148e-12,
5.23660234e+04, 10.4872948]
- [8.08637885, 7.74459215e-03, -2.93313532e-06, 5.00391822e-10, -3.2520149e-14,
5.12306656e+04, -18.6205738]
note: 'Thermo library: CH'
note: C#CC#C
- name: C4H2-2
composition: {H: 2, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 585.74, 5000.0]
data:
- [2.84034719, 0.0286538966, -3.56280224e-05, 2.03401688e-08, -2.03803741e-12,
7.65966872e+04, 9.88030006]
- [6.00367233, 0.0120590517, -5.95417229e-06, 1.16150098e-09, -8.16658584e-14,
7.61402102e+04, -4.42217703]
note: 'Thermo group additivity estimation: group(Cds-CdsCsH) + group(Ct-Ct(Cds-Cds))
+ group(Ct-CtH) + group(CdJ2_singlet-Cds)'
note: '[C]=CC#C'
- name: C4H2O-1
composition: {H: 2, C: 4, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1423.02, 5000.0]
data:
- [2.61224197, 0.0280572029, -2.31399972e-05, 9.58443126e-09, -1.59505099e-12,
2.37874026e+04, 13.7120798]
- [8.91684031, 0.0103354164, -4.45948207e-06, 8.32826918e-10, -5.75416171e-14,
2.19930932e+04, -18.9280918]
note: 'Thermo group additivity estimation: group(Cds-(Cdd-O2d)CsH) +
group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)'
note: C#CC=C=O
- name: C4H2O-2
composition: {H: 2, C: 4, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 887.64, 5000.0]
data:
- [2.40510427, 0.0386935604, -5.70876884e-05, 4.88789643e-08, -1.63858575e-11,
5.97027946e+04, 24.9604547]
- [5.29397933, 0.0175323002, -7.5670115e-06, 1.35099307e-09, -8.8918465e-14,
5.95107326e+04, 13.1746378]
note: 'Thermo group additivity estimation: group(Cds-OdCsH) + group(CsJ2_singlet-CsH)
+ group(Ct-CtCs) + group(Ct-CtH)'
note: C#C[C]C=O
- name: C4H2O-3
composition: {H: 2, C: 4, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 846.15, 5000.0]
data:
- [2.36997931, 0.0378461282, -5.04780388e-05, 3.62970767e-08, -1.04746415e-11,
4.43599425e+04, 12.995012]
- [7.7022391, 0.0126412531, -5.80051845e-06, 1.0996387e-09, -7.62944698e-14,
4.34574824e+04, -11.8397427]
note: 'Thermo group additivity estimation: group(Cds-(Cdd-O2d)(Cds-Cd)H)
+ group(Cds-CdsCsH) + group(CdJ2_singlet-Cds)'
note: '[C]=CC=C=O'
- name: C4H3-1
composition: {H: 3, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 950.06, 5000.0]
data:
- [2.75146866, 0.0228455959, -8.3052263e-06, -7.91370236e-09, 5.42948729e-12,
6.37615326e+04, 11.8342952]
- [8.93984381, 7.98651619e-03, -2.52107333e-06, 4.3093172e-10, -3.01738281e-14,
6.20804004e+04, -20.3631318]
note: 'Thermo library: DFT_QCI_thermo'
note: '[CH]=CC#C'
- name: C4H3-2
composition: {H: 3, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 936.67, 5000.0]
data:
- [2.93952914, 0.0148142908, 1.88162316e-05, -3.86476754e-08, 1.69270743e-11,
7.87994908e+04, 11.5108606]
- [10.1558135, 5.62505744e-03, -1.10240629e-06, 1.79806727e-10, -1.53535412e-14,
7.64988816e+04, -27.8959044]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) +
ring(methylenecyclopropene) + radical(Cds_P)
note: '[CH]=C1C=C1'
- name: C4H3-3
composition: {H: 3, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 841.11, 5000.0]
data:
- [2.59158123, 0.0324210926, -4.06217248e-05, 2.88907492e-08, -8.35934072e-12,
5.78501985e+04, 12.4990365]
- [6.74047851, 0.012689225, -5.43045266e-06, 9.96208069e-10, -6.78094556e-14,
5.71523082e+04, -6.79882865]
note: 'Thermo library: DFT_QCI_thermo'
note: C#C[C]=C
- name: C4H3-4
composition: {H: 3, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 955.51, 5000.0]
data:
- [3.7364904, -5.33442716e-03, 6.72739637e-05, -8.01327718e-08, 2.92927073e-11,
7.32514673e+04, 9.73923243]
- [6.6037656, 0.0112649459, -3.68608364e-06, 7.04996604e-10, -5.45363016e-14,
7.13978296e+04, -10.7956963]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) +
ring(cyclobutadiene_13) + radical(C=CCJC=C)
note: C1=C[CH]C=1
- name: C4H3O-1
composition: {H: 3, C: 4, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1428.75, 5000.0]
data:
- [2.60271045, 0.030515648, -2.30438022e-05, 8.90989694e-09, -1.42551283e-12,
2.90918208e+04, 14.6156696]
- [8.17469383, 0.0149162792, -6.66675843e-06, 1.26834666e-09, -8.8428785e-14,
2.74996026e+04, -14.2540964]
note: 'Thermo library: CBS_QB3_1dHR + radical(C=COJ)'
note: C#CC=C[O]
- name: C4H3O-2
composition: {H: 3, C: 4, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1734.96, 5000.0]
data:
- [2.69162507, 0.0279077453, -1.8452809e-05, 5.87729227e-09, -7.60038264e-13,
2.39239051e+04, 15.362689]
- [8.87328075, 0.0136556444, -6.13072311e-06, 1.14243322e-09, -7.77606084e-14,
2.17789376e+04, -17.8661714]
note: 'Thermo group additivity estimation: group(Cs-CtHHH) + group(Cds-O2d(Cds-Cds)H)
+ group(Ct-CtCs) + group(Ct-CtCs) + radical(Propargyl)'
note: '[CH2]C#CC=O'
- name: C4H3O-3
composition: {H: 3, C: 4, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1523.17, 5000.0]
data:
- [1.75326935, 0.0398980378, -3.95300129e-05, 1.90722359e-08, -3.46979504e-12,
2.34963063e+04, 15.7033381]
- [12.8231976, 5.84989976e-03, -1.0981754e-06, 1.05898096e-10, -4.70691573e-15,
2.07014207e+04, -40.4654691]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) +
radical(C=C(C)OJ)
note: C#CC(=C)[O]
- name: C4H3O-4
composition: {H: 3, C: 4, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1175.54, 5000.0]
data:
- [2.70242178, 0.0286438508, -2.24621361e-05, 1.01492234e-08, -1.98160823e-12,
2.37142345e+04, 14.9462013]
- [6.32743341, 0.0163092292, -6.72326697e-06, 1.22359706e-09, -8.34380619e-14,
2.28619532e+04, -3.12870027]
note: 'Thermo group additivity estimation: group(Cs-CtHHH) + group(Cds-O2d(Cds-Cds)H)
+ group(Ct-CtCs) + group(Ct-CtCs) + radical(CsCJ=O)'
note: CC#C[C]=O
- name: C4H3O-5
composition: {H: 3, C: 4, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 943.18, 5000.0]
data:
- [3.16675161, 4.73637702e-03, 5.93363464e-05, -8.19370713e-08, 3.21021089e-11,
1.82993891e+04, 12.5796575]
- [10.386767, 8.7338251e-03, -2.07542683e-06, 3.8468116e-10, -3.28078785e-14,
1.53976809e+04, -29.9929644]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-
CdsOsH) + ring(Furan) + radical(C=CJC=C)
note: '[C]1=COC=C1'
- name: C4H3O-6
composition: {H: 3, C: 4, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1085.86, 5000.0]
data:
- [3.16600996, 7.59748769e-03, 4.30958409e-05, -5.51329674e-08, 1.87842197e-11,
3.40764411e+04, 12.9825496]
- [9.02045546, 0.0156677442, -8.99180283e-06, 1.98123249e-09, -1.52158028e-13,
3.1057817e+04, -23.7892525]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) +
ring(Cyclobutene) + radical(C=CJC=O)
note: O=C1[C]=CC1
- name: C4H3O-7
composition: {H: 3, C: 4, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 803.46, 5000.0]
data:
- [2.55955227, 0.0349203368, -4.72456028e-05, 4.13455564e-08, -1.4950673e-11,
3.20719141e+04, 15.9533588]
- [4.54916034, 0.0198003544, -9.28215377e-06, 1.76758579e-09, -1.22325664e-13,
3.19205203e+04, 7.83750112]
note: 'Thermo group additivity estimation: group(Cd-Cd(CCO)H) + group(Cds-(Cdd-O2d)CsH)
+ group(Cds-CdsHH) + radical(Cds_S)'
note: C=C[C]=C=O
- name: C4H3O-8
composition: {H: 3, C: 4, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 976.08, 5000.0]
data:
- [3.13541138, 8.59145346e-03, 4.16692785e-05, -5.83159494e-08, 2.21677134e-11,
2.34313853e+04, 12.0074846]
- [8.60837319, 0.0124495165, -4.65556357e-06, 9.14738442e-10, -6.95421263e-14,
2.11107829e+04, -20.6782893]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cds-(Cdd-O2d)CsCs) + ring(Cyclopropane) +
radical(Allyl_S)
note: O=C=C1[CH]C1
- name: C4H3O-9
composition: {H: 3, C: 4, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1001.93, 5000.0]
data:
- [2.87202785, 3.95615191e-03, 7.58946273e-05, -1.04575825e-07, 3.94631356e-11,
4.38660655e+04, 13.4258075]
- [16.3092521, 3.50415204e-03, -3.06514974e-06, 9.51423568e-10, -8.95601218e-14,
3.85034938e+04, -64.7509364]
note: |-
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + Estimated bicyclic component: polycyclic(s2_3_4_ane) - ring(Oxetane) - ring(Cyclopropane) + ring(Cyclobutene) + ring(Cyclopropane) +
radical(C=CJO)
note: '[C]1OC2CC=12'
- name: C4H3O2-1
composition: {H: 3, C: 4, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 942.82, 5000.0]
data:
- [2.54521854, 0.0172305892, 4.17256371e-05, -7.2200075e-08, 3.03452621e-11,
-1.47620555e+04, 15.9576125]
- [13.839856, 6.74234015e-03, -1.13785182e-06, 2.15982247e-10, -2.18895914e-14,
-1.8555439e+04, -46.6900007]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group
(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=C(C)OJ)
note: '[O]C1C=COC=1'
- name: C4H3O2-2
composition: {H: 3, C: 4, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 922.3, 5000.0]
data:
- [2.10498544, 0.027686762, 2.04501807e-05, -5.69776132e-08, 2.69452501e-11,
-7387.21032, 15.6340889]
- [16.0542406, 3.44357311e-03, 9.15530407e-07, -2.37223505e-10, 1.24708814e-14,
-1.15022661e+04, -58.8941167]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group
(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJC=C)
note: OC1[C]=COC=1
- name: C4H3O2-3
composition: {H: 3, C: 4, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 952.28, 5000.0]
data:
- [2.39590888, 0.0228707594, 2.27315952e-05, -5.10889065e-08, 2.24571698e-11,
-2498.43015, 18.121426]
- [13.4351402, 7.51474705e-03, -1.93159199e-06, 3.76637557e-10, -3.22386124e-14,
-6007.14275, -41.980152]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group
(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJO)
note: OC1=[C]OC=C1
- name: C4H3O2-4
composition: {H: 3, C: 4, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 952.28, 5000.0]
data:
- [2.39590888, 0.0228707594, 2.27315952e-05, -5.10889065e-08, 2.24571698e-11,
-2498.43015, 18.121426]
- [13.4351402, 7.51474705e-03, -1.93159199e-06, 3.76637557e-10, -3.22386124e-14,
-6007.14275, -41.980152]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group
(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJO)
note: OC1C=[C]OC=1
- name: C4H4-1
composition: {H: 4, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 981.46, 5000.0]
data:
- [2.81447079, 0.0213410599, -2.5156285e-07, -1.38145078e-08, 6.5681346e-12,
3.37190909e+04, 11.1879157]
- [7.28018902, 0.0139662425, -5.52537662e-06, 1.0061688e-09, -6.97014197e-14,
3.2321117e+04, -12.9292155]
note: 'Thermo library: Narayanaswamy'
note: C#CC=C
- name: C4H4-2
composition: {H: 4, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 905.88, 5000.0]
data:
- [2.49414899, 0.0348610886, -4.08727102e-05, 3.08537401e-08, -9.59451027e-12,
6.9444497e+04, 21.7303518]
- [5.28330155, 0.0185519825, -7.25495437e-06, 1.24710139e-09, -8.08700617e-14,
6.910302e+04, 9.45437782]
note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(CsJ2_singlet-CsH)
+ group(Ct-CtCs) + group(Ct-CtH)'
note: C#C[C]C
- name: C4H4-3
composition: {H: 4, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 1153.59, 5000.0]
data:
- [2.60827616, 0.0304346816, -2.71747191e-05, 1.34044377e-08, -2.74556497e-12,
5.53457261e+04, 11.7981955]
- [7.33906794, 0.0140310819, -5.84546044e-06, 1.07821987e-09, -7.43109641e-14,
5.42542393e+04, -11.7011047]
note: 'Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H)
+ group(Cds-CdsHH) + group(Cds-CdsCsH) + group(CdJ2_singlet-Cds)'
note: '[C]=CC=C'
- name: C4H4-4
composition: {H: 4, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 1041.85, 5000.0]
data:
- [3.16919759, 0.0123152155, 2.29148931e-05, -3.20229109e-08, 1.12621869e-11,
6.86938425e+04, 20.2468382]
- [5.47592403, 0.0185266347, -7.72159261e-06, 1.46243544e-09, -1.03836656e-13,
6.73954262e+04, 5.09907365]
note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cds-CdsCsH)
+ group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cyclobutene)'
note: '[C]1C=CC1'
- name: C4H4-5
composition: {H: 4, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 939.0, 5000.0]
data:
- [3.16890061, 5.24767252e-03, 5.47719379e-05, -7.72896856e-08, 3.06585226e-11,
5.09800719e+04, 9.74659601]
- [10.5420613, 7.0924256e-03, -1.29535338e-06, 2.30922961e-10, -2.16940303e-14,
4.81293872e+04, -33.1667872]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) +
ring(cyclobutadiene_13)
note: C1=CC=C1
- name: C4H5-1
composition: {H: 5, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 1010.88, 5000.0]
data:
- [2.66700924, 0.0244369423, -3.88218571e-06, -1.0536671e-08, 5.37534407e-12,
4.30009297e+04, 14.30987]
- [7.82292399, 0.0147589197, -5.43381287e-06, 9.80743598e-10, -6.83220741e-14,
4.14106149e+04, -13.3303128]
note: 'Thermo library: DFT_QCI_thermo + radical(RCCJ)'
note: C#CC[CH2]
- name: C4H5-2
composition: {H: 5, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 1024.97, 5000.0]
data:
- [2.6554899, 0.0250205957, -5.87499355e-06, -8.04263921e-09, 4.36819503e-12,
3.68085309e+04, 13.9159013]
- [7.56403645, 0.0154356818, -5.85467274e-06, 1.05459382e-09, -7.28514235e-14,
3.52995679e+04, -12.3385339]
note: 'Thermo library: DFT_QCI_thermo'
note: C#C[CH]C
- name: C4H5-3
composition: {H: 5, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 966.65, 5000.0]
data:
- [2.67736268, 0.0217332756, 1.03870699e-05, -2.87122085e-08, 1.25379879e-11,
3.65470534e+04, 13.0516243]
- [8.97811332, 0.0135586683, -4.70087419e-06, 8.47360951e-10, -6.05066342e-14,
3.44927216e+04, -21.4574121]
note: 'Thermo library: DFT_QCI_thermo'
note: C=[C]C=C
- name: C4H5-4
composition: {H: 5, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 956.53, 5000.0]
data:
- [3.36700483, 1.11980969e-03, 6.6292162e-05, -8.41424393e-08, 3.14823533e-11,
4.77768544e+04, 12.0460407]
- [8.22878375, 0.0134798124, -4.35529481e-06, 8.26079276e-10, -6.35377958e-14,
4.53512421e+04, -19.0106125]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) +
radical(cyclobutene-vinyl)
note: '[C]1=CCC1'
- name: C4H5-5
composition: {H: 5, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 947.65, 5000.0]
data:
- [3.25052301, 2.17474876e-03, 6.94682113e-05, -9.11743435e-08, 3.48825877e-11,
3.94961825e+04, 9.75976938]
- [9.65588866, 0.0116244073, -3.24263277e-06, 6.06643887e-10, -4.86717291e-14,
3.66438616e+04, -29.442093]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) +
ring(Methylene_cyclopropane) + radical(Allyl_S)
note: C=C1[CH]C1
- name: C4H5-6
composition: {H: 5, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 947.35, 5000.0]
data:
- [2.9754539, 0.0109595829, 4.37234622e-05, -6.51279807e-08, 2.59165388e-11,
5.22504567e+04, 12.256757]
- [9.83721245, 0.0113038088, -3.24010706e-06, 5.86339973e-10, -4.51627536e-14,
4.96348036e+04, -27.4194467]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) +
ring(Methylene_cyclopropane) + radical(Cds_P)
note: '[CH]=C1CC1'
- name: C4H5-7
composition: {H: 5, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 937.74, 5000.0]
data:
- [2.64248, 0.0163347, 3.86189e-05, -6.71327e-08, 2.8358e-11, 4.17296e+04,
13.2823]
- [12.9707, 6.69083e-03, -1.00045e-06, 1.67541e-10, -1.71386e-14, 3.82796e+04,
-43.949]
note: 'Thermo library: DFT_QCI_thermo'
note: '[CH]=CC=C'
- name: C4H5O
composition: {H: 5, C: 4, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 920.92, 5000.0]
data:
- [1.98668896, 0.0359124663, -9.09480628e-06, -2.04244016e-08, 1.25942772e-11,
2225.0721, 15.965784]
- [13.0167082, 9.83415808e-03, -2.1755239e-06, 3.06819864e-10, -2.11589111e-14,
-732.198005, -41.365034]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)
+ radical(C=C(C)OJ)
note: C=CC(=C)[O]
- name: C4H6-1
composition: {H: 6, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 1025.61, 5000.0]
data:
- [2.74634065, 0.0218190538, 8.22301728e-06, -2.14761538e-08, 8.55595991e-12,
1.75635646e+04, 12.738112]
- [6.8208369, 0.0192337224, -7.45616201e-06, 1.36534761e-09, -9.53184266e-14,
1.60280061e+04, -10.4336055]
note: 'Thermo library: DFT_QCI_thermo'
note: C=C=CC
- name: C4H6-2
composition: {H: 6, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 984.54, 5000.0]
data:
- [2.63757979, 0.0235737527, 7.08709721e-06, -2.35125985e-08, 1.01361132e-11,
1.83183901e+04, 12.6339153]
- [7.91433111, 0.0172435816, -6.28666468e-06, 1.12952275e-09, -7.88845388e-14,
1.65471139e+04, -16.4598306]
note: 'Thermo library: DFT_QCI_thermo'
note: C#CCC
- name: C4H6-3
composition: {H: 6, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 1542.17, 5000.0]
data:
- [2.51850018, 0.0321411012, -2.04557264e-05, 6.84797342e-09, -9.74226206e-13,
4.1159404e+04, 13.5885612]
- [7.48120463, 0.0192691348, -7.93577483e-06, 1.43572297e-09, -9.6852958e-14,
3.96287328e+04, -12.5034299]
note: 'Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) +
group(Cs-CsHHH) + group(Cds-CdsCsH) + group(CdJ2_singlet-Cds)'
note: '[C]=CCC'
- name: C4H6-4
composition: {H: 6, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 2271.4, 5000.0]
data:
- [2.68371804, 0.0299287411, -1.41069213e-05, 2.85822073e-09, -2.07265315e-13,
4.94791197e+04, 23.4397729]
- [13.3023294, 0.0141309955, -5.59071129e-06, 9.21144028e-10, -5.59704023e-14,
4.39067069e+04, -38.1482201]
note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cds-CdsCsH)
+ group(Cds-CdsHH) + group(CsJ2_singlet-CsH)'
note: C=C[C]C
- name: C4H6-5
composition: {H: 6, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 946.05, 5000.0]
data:
- [2.80596536, 0.0102587881, 6.17247693e-05, -9.01625513e-08, 3.5910925e-11,
1.16584984e+04, 12.062242]
- [12.4694623, 0.0100552338, -2.41197746e-06, 4.57055549e-10, -3.93142404e-14,
8010.74086, -43.6379786]
note: 'Thermo library: DFT_QCI_thermo'
note: C=CC=C
- name: C4H6-6
composition: {H: 6, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 950.26, 5000.0]
data:
- [3.39607995, -3.43561592e-03, 9.09404922e-05, -1.13266327e-07, 4.24074082e-11,
1.74124003e+04, 11.4680208]
- [9.42786074, 0.0139636649, -4.06847453e-06, 7.74927309e-10, -6.20332623e-14,
1.43341343e+04, -27.4893092]
note: 'Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(Cyclobutene)'
note: C1=CCC1
- name: C4H6-7
composition: {H: 6, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 875.92, 5000.0]
data:
- [2.92099526, 0.0186665904, 1.79222994e-05, -3.50238485e-08, 1.53715123e-11,
1.56661374e+04, 11.3853204]
- [6.09719817, 0.0181506651, -5.14960465e-06, 7.68960426e-10, -4.81575711e-14,
1.45730924e+04, -6.58045467]
note: 'Thermo group additivity estimation: group(Cs-CtHHH) + group(Cs-CtHHH)
+ group(Ct-CtCs) + group(Ct-CtCs)'
note: CC#CC
- name: C4H7-1
composition: {H: 7, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 1051.0, 5000.0]
data:
- [2.48600662, 0.0277403298, -7.51009486e-07, -1.39971439e-08, 6.14187949e-12,
2.31155598e+04, 15.6915042]
- [7.36563795, 0.0210618704, -8.19309981e-06, 1.49013819e-09, -1.03098105e-13,
2.14330121e+04, -11.2174909]
note: 'Thermo library: DFT_QCI_thermo'
note: '[CH2]CC=C'
- name: C4H7-2
composition: {H: 7, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 995.0, 5000.0]
data:
- [2.68517357, 0.0207741249, 2.19970136e-05, -3.85586623e-08, 1.49729405e-11,
1.47127809e+04, 14.0722618]
- [7.60259538, 0.0207983975, -7.87790426e-06, 1.45016443e-09, -1.02665366e-13,
1.27544432e+04, -14.5502726]
note: 'Thermo library: DFT_QCI_thermo'
note: C=C[CH]C
- name: C4H7-3
composition: {H: 7, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 1012.53, 5000.0]
data:
- [2.52159359, 0.0259933616, 6.09066857e-06, -2.2310886e-08, 9.36602075e-12,
2.79100793e+04, 15.2844325]
- [7.74073614, 0.0203542631, -7.74613613e-06, 1.41036665e-09, -9.84427386e-14,
2.60853337e+04, -13.7515945]
note: 'Thermo library: DFT_QCI_thermo'
note: '[CH]=CCC'
- name: C4H7-4
composition: {H: 7, C: 4}
thermo:
model: NASA7
temperature-ranges: [100.0, 926.08, 5000.0]
data:
- [3.04727768, 5.45680488e-03, 7.5326746e-05, -1.02220935e-07, 4.01802136e-11,
2.58269425e+04, 14.0794188]
- [10.2349043, 0.0141127078, -2.99898566e-06, 4.56556378e-10, -3.49745945e-14,
2.27932433e+04, -29.2363859]
note: 'Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH)
+ group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(Isobutyl)'
note: '[CH2]C1CC1'
- name: C5H3-1
composition: {H: 3, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 1086.94, 5000.0]
data:
- [2.30347658, 0.036777782, -3.77716641e-05, 2.0804686e-08, -4.62392237e-12,
6.47908089e+04, 14.008882]
- [8.66195686, 0.0133780699, -5.47936503e-06, 9.98315407e-10, -6.83588842e-14,
6.34085604e+04, -17.197153]
note: 'Thermo group additivity estimation: group(Cs-CtHHH) + group(Ct-CtCs)
+ group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-CtH) + radical(Propargyl)'
note: C#CC#C[CH2]
- name: C5H3-2
composition: {H: 3, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 997.57, 5000.0]
data:
- [2.1929397, 0.0418171347, -5.8734792e-05, 4.53511236e-08, -1.33650411e-11,
8.65300069e+04, 14.0882244]
- [6.95965843, 0.014250851, -4.57420603e-06, 6.61776612e-10, -3.67149392e-14,
8.59995729e+04, -6.7887438]
note: 'Thermo group additivity estimation: group(Cs-CtHHH) + group(Ct-CtCs)
+ group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-CtH) + radical(Acetyl)'
note: '[C]#CC#CC'
- name: C5H3-3
composition: {H: 3, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 954.78, 5000.0]
data:
- [2.45180164, 0.0283371354, -1.10487065e-05, -8.93147806e-09, 6.37713331e-12,
8.74985233e+04, 14.0819234]
- [10.2075418, 9.55093956e-03, -3.06776364e-06, 5.31215586e-10, -3.74650126e-14,
8.5392797e+04, -26.2477053]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCtCs) + group(Cds-CdsCsH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) +
ring(Cyclopropene) + radical(cyclopropenyl-vinyl)
note: C#CC1=[C]C1
- name: C5H3-4
composition: {H: 3, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 946.05, 5000.0]
data:
- [2.31321032, 0.0332319384, -2.38660123e-05, 4.55756929e-09, 1.62533569e-12,
8.99402656e+04, 13.1187992]
- [9.64886816, 0.0113814019, -3.75338277e-06, 6.2528264e-10, -4.17511812e-14,
8.81421334e+04, -24.0323964]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group
(Cdd-CdsCds) + ring(methylenecyclopropene) + radical(C=CJC=C)
note: C=C=C1[C]=C1
- name: C5H3-5
composition: {H: 3, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 1004.27, 5000.0]
data:
- [2.39248552, 0.0288505688, -8.99112586e-06, -1.03880737e-08, 6.27798148e-12,
9.2290604e+04, 12.5000325]
- [10.3584243, 0.0114752845, -4.47678128e-06, 8.46117209e-10, -6.12073896e-14,
8.99668159e+04, -29.5685444]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + group(Cdd-
CdsCds) + ring(cyclobutadiene_13) + radical(Allyl_P)
note: '[CH2]C1=C=C=C1'
- name: C5H3-6
composition: {H: 3, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 916.34, 5000.0]
data:
- [2.22156109, 0.0328838564, -1.60640384e-05, -8.96891899e-09, 7.8591857e-12,
6.81153542e+04, 14.0660051]
- [11.8019239, 7.57720415e-03, -1.67030851e-06, 2.25943914e-10, -1.502073e-14,
6.56662858e+04, -35.0996637]
note: 'Thermo group additivity estimation: group(Cds-CdsCtH) + group(Cds-CdsHH)
+ group(Cdd-CdsCds) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(C=C=CJ)'
note: '[CH]=C=CC#C'
- name: C5H3-7
composition: {H: 3, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 890.49, 5000.0]
data:
- [1.93293007, 0.0493779335, -7.80539198e-05, 6.51832005e-08, -2.09995815e-11,
9.01960211e+04, 11.6133993]
- [7.66116785, 0.0153057006, -6.60946496e-06, 1.17697986e-09, -7.69972791e-14,
8.95065639e+04, -13.5006452]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CtH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) +
ring(Cyclopropene) + radical(cyclopropenyl-vinyl)
note: C#CC1[C]=C1
- name: C5H3-8
composition: {H: 3, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 933.05, 5000.0]
data:
- [2.79562179, 0.0161714793, 2.81114785e-05, -5.13564691e-08, 2.19127257e-11,
8.84570983e+04, 12.4395276]
- [10.707813, 8.5508547e-03, -1.91656438e-06, 3.07246878e-10, -2.40199642e-14,
8.58358296e+04, -31.318519]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group
(Cdd-CdsCds) + ring(Cyclopentatriene) + radical(C=CJC=C)
note: '[C]1=CC=C=C1'
- name: C5H4-1
composition: {H: 4, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 869.41, 5000.0]
data:
- [2.22570105, 0.0375587412, -3.33614268e-05, 1.43682747e-08, -1.59651151e-12,
4.59831152e+04, 13.2322648]
- [8.48869893, 0.0149322577, -5.00080878e-06, 8.08479709e-10, -5.16339739e-14,
4.46602094e+04, -17.4517047]
note: 'Thermo group additivity estimation: group(Cs-CtHHH) + group(Ct-CtCs)
+ group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-CtH)'
note: C#CC#CC
- name: C5H4-2
composition: {H: 4, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 1321.41, 5000.0]
data:
- [2.20783615, 0.0374751307, -3.12539703e-05, 1.36555275e-08, -2.43660543e-12,
5.58585817e+04, 12.2924978]
- [9.38091335, 0.0157619193, -6.60641308e-06, 1.22065925e-09, -8.40505531e-14,
5.39628497e+04, -24.3126488]
note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)
+ group(Cdd-CdsCds) + group(Cdd-CdsCds) + group(Cdd-CdsCds)'
note: C=C=C=C=C
- name: C5H4-3
composition: {H: 4, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 826.95, 5000.0]
data:
- [2.36647751, 0.0378020561, -4.03431593e-05, 2.71095104e-08, -7.82067125e-12,
7.15418312e+04, 14.9850853]
- [5.97275051, 0.0203586094, -8.70310112e-06, 1.60249022e-09, -1.09622549e-13,
7.09453801e+04, -1.727924]
note: 'Thermo group additivity estimation: group(Cs-CtHHH) + group(Cds-CdsCsH)
+ group(Ct-CtCs) + group(Ct-Ct(Cds-Cds)) + group(CdJ2_singlet-Cds)'
note: '[C]=CC#CC'
- name: C5H4-4
composition: {H: 4, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 986.62, 5000.0]
data:
- [2.20027193, 0.0319890087, -8.52695234e-06, -1.42171202e-08, 8.2700427e-12,
4.9537829e+04, 14.2087744]
- [11.4364935, 0.0119042644, -4.38635711e-06, 8.2052718e-10, -5.97202599e-14,
4.68703217e+04, -34.5084459]
note: 'Thermo group additivity estimation: group(Cds-CdsCtH) + group(Cds-CdsHH)
+ group(Cdd-CdsCds) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)'
note: C#CC=C=C
- name: C5H4-5
composition: {H: 4, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 878.75, 5000.0]
data:
- [2.05147304, 0.0460548425, -6.12510884e-05, 4.94796884e-08, -1.60960062e-11,
8.18311202e+04, 25.3701893]
- [5.91768303, 0.0220067207, -9.19268171e-06, 1.63341861e-09, -1.07888107e-13,
8.14006478e+04, 8.63455064]
note: 'Thermo group additivity estimation: group(Cds-CdsCsH) + group(Cds-CdsHH)
+ group(CsJ2_singlet-CsH) + group(Ct-CtCs) + group(Ct-CtH)'
note: C#C[C]C=C
- name: C5H4-6
composition: {H: 4, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 889.59, 5000.0]
data:
- [2.06199126, 0.0448478794, -5.35967166e-05, 3.56904681e-08, -9.71029289e-12,
7.22710422e+04, 14.6249438]
- [8.07605849, 0.0178047064, -7.99530546e-06, 1.51484846e-09, -1.05549182e-13,
7.12010789e+04, -13.6855739]
note: 'Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H)
+ group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(CdJ2_singlet-Cds)'
note: '[C]=CC=C=C'
- name: C5H4O-1
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 961.76, 5000.0]
data:
- [3.24604464, -1.61465332e-03, 9.35479702e-05, -1.17670207e-07, 4.38547945e-11,
1690.82646, 14.3525535]
- [10.4360059, 0.015044368, -5.05426964e-06, 1.01635299e-09, -8.14167403e-14,
-1845.65764, -31.2500026]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cd-Cd(CO)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group
(Cd-Cd(CO)H) + ring(Cyclopentane)
note: O=C1C=CC=C1
- name: C5H4O-2
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1481.72, 5000.0]
data:
- [2.40895135, 0.0312963947, -1.37029307e-05, 6.99563367e-10, 5.85157326e-13,
2.46685203e+04, 13.9294996]
- [9.54986599, 0.0190928341, -8.50988244e-06, 1.5850263e-09, -1.0785791e-13,
2.17758274e+04, -25.9494699]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
polycyclic(s2_3_4_ene_1)
note: O=C1C2C=CC12
- name: C5H4O-3
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1057.65, 5000.0]
data:
- [3.01515769, 0.0124563914, 4.22859267e-05, -5.34929666e-08, 1.81781976e-11,
4.1261698e+04, 26.4725397]
- [5.93006162, 0.0258857052, -1.14407684e-05, 2.23271575e-09, -1.61021466e-13,
3.92774007e+04, 5.78065047]
note: |-
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) +
ring(Cyclopentane)
note: O=C1C=C[C]C1
- name: C5H4O-4
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1004.27, 5000.0]
data:
- [2.97053966, 0.0121907451, 4.68740972e-05, -6.18935162e-08, 2.22753936e-11,
4.09104311e+04, 26.7516174]
- [6.82930723, 0.0233570246, -9.43862215e-06, 1.79945271e-09, -1.29901024e-13,
3.8797247e+04, 1.45660956]
note: |-
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-OdCsCs) + group(CsJ2_singlet-CsH) +
ring(Cyclopentane)
note: O=C1[C]CC=C1
- name: C5H4O-5
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 909.52, 5000.0]
data:
- [2.18064999, 0.0430638105, -4.2537503e-05, 2.51755509e-08, -6.4813673e-12,
2.03880476e+04, 17.710625]
- [6.51219135, 0.0240140603, -1.11203107e-05, 2.14719471e-09, -1.51570407e-13,
1.96001212e+04, -2.77577138]
note: 'Thermo group additivity estimation: group(Cd-Cd(CCO)H) + group(Cds-(Cdd-O2d)CsH)
+ group(Cds-CdsHH) + group(Cdd-CdsCds)'
note: C=C=CC=C=O
- name: C5H4O-6
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1013.77, 5000.0]
data:
- [3.09174003, 4.1109924e-03, 7.75196856e-05, -9.57261637e-08, 3.38904837e-11,
4.15373625e+04, 25.7990355]
- [9.09649052, 0.0218146297, -9.92609046e-06, 2.05845098e-09, -1.5663875e-13,
3.81926558e+04, -13.744152]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(CsJ2_singlet-
CsH) + ring(Cyclopentane)
note: O=C1[C]C=CC1
- name: C5H4O-7
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1685.97, 5000.0]
data:
- [1.88596819, 0.0427340112, -3.2142296e-05, 1.1253486e-08, -1.55772602e-12,
1.77853138e+04, 17.5652906]
- [13.6742927, 0.0147659516, -7.25923196e-06, 1.41421639e-09, -9.8733276e-14,
1.38103625e+04, -45.464084]
note: 'Thermo group additivity estimation: group(Cd-Cd(CO)H) + group(Cds-CdsCtH)
+ group(Cds-O2d(Cds-Cds)H) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)'
note: C#CC=CC=O
- name: C5H4O-8
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 968.93, 5000.0]
data:
- [2.34927913, 0.02161709, 3.70092365e-05, -6.62781855e-08, 2.72749826e-11,
1.43752693e+04, 13.5771041]
- [13.6094807, 0.0116233937, -4.01211506e-06, 8.15898713e-10, -6.54468841e-14,
1.04802553e+04, -49.2308375]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-O2d)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Cd-Cd(CO)H)
+ group(Cds-CdsHH) + ring(Cyclobutene)
note: C=C1C=CC1=O
- name: C5H4O-9
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 918.94, 5000.0]
data:
- [2.25538559, 0.0182397169, 6.36446986e-05, -1.07036685e-07, 4.58181059e-11,
4.05131062e+04, 25.4357674]
- [17.4941702, 4.02656744e-03, 1.77017965e-06, -4.28477469e-10, 2.3928598e-14,
3.55118212e+04, -58.7678533]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-
CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cyclopentane)
note: OC1[C]C=CC=1
- name: C5H4O-10
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1199.01, 5000.0]
data:
- [2.50716217, 0.0266049405, 5.97385902e-06, -1.86155306e-08, 6.5110155e-12,
5.07088268e+04, 26.5049578]
- [7.89649796, 0.0246192927, -1.15504475e-05, 2.25312142e-09, -1.59792621e-13,
4.82668027e+04, -5.26776557]
note: |-
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH) +
ring(Cyclobutane)
note: C=C1[C]CC1=O
- name: C5H4O-11
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1103.87, 5000.0]
data:
- [2.55128715, 0.0246376918, 1.24269892e-05, -2.61738958e-08, 9.47825191e-12,
4.98764211e+04, 26.9232535]
- [7.45164935, 0.0242654961, -1.06905503e-05, 2.0544663e-09, -1.4586757e-13,
4.77353446e+04, -2.00009215]
note: |-
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cd-CdCs(CO)) + group(Cds-OdCsCs) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH) +
ring(Cyclobutane)
note: C=C1C[C]C1=O
- name: C5H4O-12
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 912.21, 5000.0]
data:
- [1.16819585, 0.0476814819, -1.27424482e-05, -3.58471572e-08, 2.25067594e-11,
2.44699285e+04, 17.7731813]
- [21.1451183, -9.67112053e-04, 3.20639076e-06, -6.95686608e-10, 4.51151238e-14,
1.9204766e+04, -85.6508131]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsCtH) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + group(Ct-Ct(Cds-Cds)) + group
(Ct-CtH)
note: C#CC=C=CO
- name: C5H4O-13
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 848.2, 5000.0]
data:
- [1.72742203, 0.0538567865, -7.23669168e-05, 5.90538139e-08, -1.95854241e-11,
5.68668217e+04, 29.6379371]
- [6.30932611, 0.0257841491, -1.12887341e-05, 2.06144318e-09, -1.38740392e-13,
5.63221046e+04, 9.65815003]
note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cds-OdCsH)
+ group(CsJ2_singlet-CsH) + group(Ct-CtCs) + group(Ct-CtH)'
note: C#CC[C]C=O
- name: C5H4O-14
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 848.2, 5000.0]
data:
- [1.72742203, 0.0538567865, -7.23669168e-05, 5.90538139e-08, -1.95854241e-11,
5.68668217e+04, 29.6379371]
- [6.30932611, 0.0257841491, -1.12887341e-05, 2.06144318e-09, -1.38740392e-13,
5.63221046e+04, 9.65815003]
note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cds-OdCsH)
+ group(CsJ2_singlet-CsH) + group(Ct-CtCs) + group(Ct-CtH)'
note: C#C[C]CC=O
- name: C5H4O-15
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 720.51, 5000.0]
data:
- [1.64348422, 0.0571544512, -8.46205149e-05, 7.44143023e-08, -2.7223721e-11,
4.05230774e+04, 18.3369617]
- [6.5723978, 0.0265247603, -1.40540446e-05, 2.8296133e-09, -2.02486511e-13,
3.98975919e+04, -3.23818182]
note: |-
Thermo group additivity estimation: group(Cd-Cd(CO)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-O2d(Cds-Cds)H) + group(Cds-CdsCsH) + group(CdJ2_singlet-
Cds)
note: '[C]=CC=CC=O'
- name: C5H4O-16
composition: {H: 4, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 926.81, 5000.0]
data:
- [1.81330042, 0.0325655635, 1.83403002e-05, -5.92592029e-08, 2.84941171e-11,
3.8838345e+04, 16.3049717]
- [17.8802846, 3.23265586e-03, 1.05906958e-06, -2.48998879e-10, 1.19853254e-14,
3.4141754e+04, -69.2581864]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group
(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + ring(Cyclopentatriene)
note: OC1C=C=CC=1
- name: C5H5-1
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 1071.06, 5000.0]
data:
- [2.41060099, 0.0307885579, -1.29643511e-05, -1.51820798e-09, 2.04279575e-12,
3.08956889e+04, 8.0002655]
- [7.3686621, 0.0195182015, -7.32841673e-06, 1.29023222e-09, -8.7071139e-14,
2.94179851e+04, -18.2001371]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + ring(Cyclopentadiene) + radical(1,3-cyclopentadiene-allyl)
note: '[CH]1C=CC=C1'
- name: C5H5-2
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 954.57, 5000.0]
data:
- [1.98894257, 0.0358189961, -9.42141014e-06, -1.77103256e-08, 1.06166602e-11,
5.80026652e+04, 16.4759854]
- [12.5830925, 0.0117990456, -3.69120816e-06, 6.46380807e-10, -4.6589182e-14,
5.50518723e+04, -39.0040746]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) +
radical(Cds_P)
note: '[CH]=CC=C=C'
- name: C5H5-3
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 1020.59, 5000.0]
data:
- [2.17298417, 0.0348443927, -1.79010172e-05, -1.32354608e-09, 2.99850496e-12,
6.08350664e+04, 16.9512042]
- [9.61238434, 0.0162441042, -6.07929101e-06, 1.08940714e-09, -7.51981481e-14,
5.87667369e+04, -21.7848186]
note: 'Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) +
group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH)
+ radical(Cds_P)'
note: '[CH]=CCC#C'
- name: C5H5-4
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 965.72, 5000.0]
data:
- [2.28409551, 0.0306600475, -2.24183508e-06, -1.93346397e-08, 9.85778888e-12,
4.28968555e+04, 14.5041218]
- [9.88972832, 0.015972783, -5.54719262e-06, 9.77553555e-10, -6.81554392e-14,
4.0643775e+04, -25.9830365]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) +
radical(CTCC=CCJ)
note: C#CC=C[CH2]
- name: C5H5-5
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 952.65, 5000.0]
data:
- [2.96712429, 6.72386041e-03, 6.9855779e-05, -9.55928929e-08, 3.6970785e-11,
4.73338164e+04, 13.3280908]
- [11.1867996, 0.0128540632, -3.79089141e-06, 7.28273695e-10, -5.85285507e-14,
4.39234428e+04, -35.6080681]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + ring(Cyclopentadiene) + radical(1,3-cyclopentadiene-vinyl-1)
note: '[C]1=CC=CC1'
- name: C5H5-6
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 1185.99, 5000.0]
data:
- [2.09222074, 0.0399083352, -3.40801241e-05, 1.64907373e-08, -3.30514577e-12,
5.32015928e+04, 16.3586001]
- [8.47583591, 0.0183779008, -6.84871257e-06, 1.18321153e-09, -7.83527473e-14,
5.16874369e+04, -15.5274517]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Cdd-CdsCds) +
radical(C=C=CJ)
note: '[CH]=C=C=CC'
- name: C5H5-7
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 961.72, 5000.0]
data:
- [2.3913673, 0.0291495907, -1.7286988e-06, -1.79018146e-08, 9.02107114e-12,
5.61546244e+04, 15.8639733]
- [8.89152883, 0.016959358, -5.86995898e-06, 1.0196844e-09, -7.001651e-14,
5.42178332e+04, -18.8110924]
note: 'Thermo group additivity estimation: group(Cs-CtHHH) + group(Cds-CdsCtH)
+ group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-Ct(Cds-Cds)) + radical(Cds_S)'
note: C=[C]C#CC
- name: C5H5-8
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 986.3, 5000.0]
data:
- [2.44663403, 0.0243961321, 1.66014632e-05, -3.83256131e-08, 1.60585888e-11,
4.63613908e+04, 16.9423274]
- [10.4186307, 0.0156344642, -5.91868878e-06, 1.12527177e-09, -8.25357792e-14,
4.36424489e+04, -27.2195449]
note: |-
Thermo group additivity estimation: group(Cs-CtHHH) + group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-Ct(Cds-Cds)) +
radical(Propargyl)
note: '[CH2]C#CC=C'
- name: C5H5-9
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 942.27, 5000.0]
data:
- [2.3540636, 0.0280266987, 6.59097927e-06, -3.00876815e-08, 1.42273723e-11,
5.72708696e+04, 16.6207322]
- [10.3091001, 0.0146477695, -4.57087328e-06, 7.74934995e-10, -5.4075212e-14,
5.4866485e+04, -26.0881011]
note: 'Thermo group additivity estimation: group(Cs-CtHHH) + group(Cds-CdsCtH)
+ group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-Ct(Cds-Cds)) + radical(Cds_P)'
note: '[CH]=CC#CC'
- name: C5H5-10
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 948.59, 5000.0]
data:
- [2.82213814, 9.54049835e-03, 6.58898399e-05, -9.40856519e-08, 3.70744348e-11,
4.98050489e+04, 12.7925846]
- [12.1825109, 0.0116245003, -3.11591839e-06, 5.9259178e-10, -4.89599017e-14,
4.61596294e+04, -41.7263526]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Cdd-CdsCds) +
ring(Cyclopropane) + radical(Allyl_S)
note: C=C=C1[CH]C1
- name: C5H5-11
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 922.56, 5000.0]
data:
- [2.56928148, 0.0159419868, 5.26783483e-05, -8.56391498e-08, 3.59534266e-11,
5.04262443e+04, 13.2455664]
- [13.4206111, 8.89370283e-03, -8.98409434e-07, 7.3657453e-11, -8.78368672e-15,
4.67217737e+04, -47.456933]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group
(Cds-CdsHH) + ring(Cyclobutene) + radical(C=CJC=C)
note: C=C1[C]=CC1
- name: C5H5-12
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 892.66, 5000.0]
data:
- [2.59357007, 0.0202097657, 3.18284292e-05, -6.08591226e-08, 2.71723853e-11,
4.99007085e+04, 13.9053378]
- [11.0210655, 0.011216374, -1.40398846e-06, 6.53328402e-11, -2.01948402e-15,
4.72498728e+04, -32.215992]
note: |-
Thermo group additivity estimation: group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclopropane) +
radical(Tert_Propargyl)
note: C#C[C]1CC1
- name: C5H5-13
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 963.75, 5000.0]
data:
- [2.16755354, 0.0325637363, -4.54755905e-06, -1.92273279e-08, 1.03039104e-11,
4.5986933e+04, 14.6271378]
- [11.008358, 0.0143218934, -4.8739118e-06, 8.64122568e-10, -6.11131384e-14,
4.34259677e+04, -32.1438595]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCtCs) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) +
radical(Allyl_P)
note: C#CC([CH2])=C
- name: C5H5-14
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 963.01, 5000.0]
data:
- [2.32787884, 0.0269999612, 1.21769137e-05, -3.65893472e-08, 1.63507256e-11,
6.67831029e+04, 14.4678012]
- [11.23926, 0.0138969162, -4.65886165e-06, 8.49639495e-10, -6.21578007e-14,
6.39579871e+04, -33.9453599]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsHH) + group
(Cds-CdsHH) + ring(12Methylenecyclopropane) + radical(Cds_P)
note: '[CH]=C1CC1=C'
- name: C5H5-15
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 983.17, 5000.0]
data:
- [2.07918088, 0.0379936327, -2.47691626e-05, 4.77764463e-09, 1.25887283e-12,
6.85201206e+04, 14.3925607]
- [9.362926, 0.017030142, -6.01370126e-06, 1.0296926e-09, -6.89337565e-14,
6.66688496e+04, -22.7547393]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) +
group(Cds-CdsHH) + ring(methylenecyclopropene) + radical(C=CJC=C)
note: C=C1[C]=C1C
- name: C5H5-16
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 952.65, 5000.0]
data:
- [2.96712429, 6.72386041e-03, 6.9855779e-05, -9.55928929e-08, 3.6970785e-11,
4.69815631e+04, 13.3280908]
- [11.1867996, 0.0128540632, -3.79089141e-06, 7.28273695e-10, -5.85285507e-14,
4.35711896e+04, -35.6080681]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + ring(Cyclopentadiene) + radical(1,3-cyclopentadiene-vinyl-2)
note: '[C]1=CCC=C1'
- name: C5H5-17
composition: {H: 5, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 964.64, 5000.0]
data:
- [3.02405813, 6.47736874e-03, 6.6958517e-05, -8.96811149e-08, 3.40235438e-11,
6.73009291e+04, 12.8307433]
- [10.2161153, 0.0147203887, -5.05063256e-06, 9.91900354e-10, -7.7260462e-14,
6.41423025e+04, -30.7878266]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
polycyclic(s2_3_4_ene_1) + radical(bicyclo[2.1.0]pent-2-ene-C2)
note: '[C]1=CC2CC12'
- name: C5H5O-1
composition: {H: 5, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 934.37, 5000.0]
data:
- [2.35418413, 0.0170128637, 6.40875567e-05, -1.02359252e-07, 4.24244352e-11,
5546.46411, 15.9196662]
- [15.7953113, 8.47768817e-03, -8.83074641e-07, 1.29840123e-10, -1.66363009e-14,
895.472299, -59.4608973]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentadiene) + radical(C=C(C)OJ)
note: '[O]C1=CC=CC1'
- name: C5H5O-2
composition: {H: 5, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 929.15, 5000.0]
data:
- [1.77541454, 0.024861682, 6.42135543e-05, -1.16230466e-07, 5.04177795e-11,
3059.63235, 13.6955982]
- [21.6436834, 1.13270904e-03, 2.74536185e-06, -5.37330692e-10, 2.68074696e-14,
-3300.31106, -95.0535829]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentadiene) + radical(C=CCJCO)
note: OC1[CH]C=CC=1
- name: C5H5O-3
composition: {H: 5, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 940.18, 5000.0]
data:
- [2.29331871, 0.0212453053, 4.76651819e-05, -8.19345449e-08, 3.43036801e-11,
5625.98825, 16.0167507]
- [14.3277827, 0.0113842166, -2.55656657e-06, 4.4398956e-10, -3.69308965e-14,
1535.98509, -51.0169339]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group
(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentadiene) + radical(C=C(C)OJ)
note: '[O]C1C=CCC=1'
- name: C5H5O-4
composition: {H: 5, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1016.5, 5000.0]
data:
- [2.69501104, 0.0180857607, 3.54801467e-05, -5.30118962e-08, 1.96325527e-11,
2.822013e+04, 16.5447444]
- [8.46857509, 0.0218009074, -9.0102181e-06, 1.75013289e-09, -1.27708943e-13,
2.56806588e+04, -18.1215323]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsCs) +
polycyclic(s2_3_4_ane) + radical(CCJCC=O)
note: O=C1C2[CH]CC12
- name: C5H5O-5
composition: {H: 5, C: 5, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 448.17, 5000.0]
data:
- [2.64175055, 0.0359335971, -4.64078927e-06, -4.84210189e-08, 4.77790964e-11,
2.69765633e+04, 18.6753483]
- [3.80051489, 0.0324993592, -1.6266658e-05, 3.26397445e-09, -2.35879749e-13,
2.6803322e+04, 13.2409932]
note: |-
Thermo group additivity estimation: group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + group(Cds-CdsHH) +
radical(Cds_P)
note: '[CH]=CC(=O)C=C'
- name: C5H5O2-1
composition: {H: 5, C: 5, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 982.59, 5000.0]
data:
- [1.85241987, 0.0328728424, 2.296302e-05, -5.47921758e-08, 2.33414946e-11,
2.02846503e+04, 20.7609418]
- [14.2010447, 0.0174062085, -6.55526806e-06, 1.28229673e-09, -9.68731281e-14,
1.61778263e+04, -47.1464587]
note: |-
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group
(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentadiene) + radical(ROOJ)
note: '[O]OC1C=CC=C1'
- name: C5H5O2-2
composition: {H: 5, C: 5, O: 2}
thermo:
model: NASA7
temperature-ranges: [100.0, 1000.06, 5000.0]
data:
- [1.9820094, 0.0238520858, 6.20994616e-05, -9.65270334e-08, 3.72267208e-11,
2.44213712e+04, 13.8335697]
- [15.7035898, 0.020070258, -8.87557345e-06, 1.88219925e-09, -1.47229307e-13,
1.91215316e+04, -65.1419943]
note: |-
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group
(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(C=CCJCO)
note: '[CH]1C=CC2OOC12'
- name: C5H6-1
composition: {H: 6, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 948.16, 5000.0]
data:
- [2.99624772, 2.16737837e-03, 9.45104686e-05, -1.24729682e-07, 4.79037873e-11,
1.47551969e+04, 12.7499263]
- [12.3878497, 0.0133346735, -3.5022478e-06, 6.76698994e-10, -5.69894498e-14,
1.06913072e+04, -44.0979388]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + ring(Cyclopentadiene)
note: C1C=CCC=1
- name: C5H6-2
composition: {H: 6, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 973.68, 5000.0]
data:
- [3.11254219, 6.3713893e-03, 6.98732361e-05, -8.76420408e-08, 3.189461e-11,
5.43337285e+04, 24.1539822]
- [7.0065487, 0.0239263684, -8.85970431e-06, 1.65612654e-09, -1.20263352e-13,
5.19849744e+04, -2.69571255]
note: |-
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) +
ring(Cyclopentane)
note: '[C]1CC=CC1'
- name: C5H6-3
composition: {H: 6, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 961.05, 5000.0]
data:
- [3.17241668, 2.7131766e-03, 8.39815501e-05, -1.04915987e-07, 3.86915047e-11,
5.44702745e+04, 24.6067814]
- [8.07572874, 0.0218446483, -7.59150629e-06, 1.41596733e-09, -1.04794899e-13,
5.17018248e+04, -8.3539771]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) +
ring(Cyclopentane)
note: '[C]1C=CCC1'
- name: C5H6-4
composition: {H: 6, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 957.2, 5000.0]
data:
- [3.05359196, 1.91782525e-03, 9.16139596e-05, -1.18801118e-07, 4.49399479e-11,
3.8295146e+04, 12.2510042]
- [11.4065908, 0.0152185228, -4.77190752e-06, 9.42636471e-10, -7.59110324e-14,
3.44876085e+04, -39.2178973]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
polycyclic(s2_3_4_ene_1)
note: C1=CC2CC12
- name: C5H6-5
composition: {H: 6, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 976.76, 5000.0]
data:
- [2.87397578, 0.0112639602, 5.78785114e-05, -7.88374443e-08, 2.95872782e-11,
5.24778215e+04, 12.7032003]
- [9.18410381, 0.0195518183, -7.26057066e-06, 1.39425945e-09, -1.03787279e-13,
4.96170763e+04, -25.9250745]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) +
ring(1,2-Cyclopentadiene)
note: C1=CCCC=1
- name: C5H7-1
composition: {H: 7, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 886.39, 5000.0]
data:
- [2.01893552, 0.0389034362, -1.36057245e-05, -1.1050754e-08, 8.25786721e-12,
3.27911641e+04, 17.116288]
- [9.03356842, 0.0209578956, -6.43697423e-06, 1.00641885e-09, -6.41224783e-14,
3.10090645e+04, -18.9172503]
note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CtCsHH)
+ group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl)'
note: C#C[CH]CC
- name: C5H7-2
composition: {H: 7, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 973.44, 5000.0]
data:
- [1.92118766, 0.0394903424, -1.38891478e-05, -9.1599057e-09, 6.40809043e-12,
3.09772544e+04, 16.1655853]
- [9.77402334, 0.0212810155, -7.49408213e-06, 1.29737202e-09, -8.80431147e-14,
2.8782299e+04, -24.9298155]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-
CdsHH) + radical(C=CJC=C)
note: C=[C]C=CC
- name: C5H7-3
composition: {H: 7, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 987.24, 5000.0]
data:
- [3.21215965, 1.83807544e-03, 8.59498941e-05, -1.03830753e-07, 3.70483406e-11,
4.12695199e+04, 13.789472]
- [7.46545421, 0.0246963505, -9.69544016e-06, 1.89197997e-09, -1.40714148e-13,
3.84759934e+04, -16.5705014]
note: |-
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) +
polycyclic(s2_3_4_ane) + radical(bicyclo[2.1.0]pentane-secondary-C4)
note: '[CH]1CC2CC12'
- name: C5H9
composition: {H: 9, C: 5}
thermo:
model: NASA7
temperature-ranges: [100.0, 999.84, 5000.0]
data:
- [1.97339503, 0.0336988572, 1.77501592e-05, -4.25123276e-08, 1.74172113e-11,
1.19836899e+04, 19.4394338]
- [10.228874, 0.0264699949, -1.01084893e-05, 1.86964225e-09, -1.32726796e-13,
9043.35342, -26.8357134]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
radical(Allyl_P)
note: '[CH2]C=CCC'
- name: C6H2-1
composition: {H: 2, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 889.89, 5000.0]
data:
- [1.00966796, 0.0584718265, -8.56182412e-05, 6.18924469e-08, -1.72379653e-11,
8.30536107e+04, 17.526865]
- [11.7892961, 0.0100174238, -3.94233196e-06, 7.03610659e-10, -4.77357022e-14,
8.11350996e+04, -33.2209418]
note: 'Thermo library: CurranPentane'
note: C#CC#CC#C
- name: C6H2-2
composition: {H: 2, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 838.59, 5000.0]
data:
- [1.6076153, 0.0575169726, -9.48755671e-05, 8.13092776e-08, -2.71374749e-11,
1.01861503e+05, 16.3623207]
- [8.51374849, 0.0168717733, -8.39343753e-06, 1.60293778e-09, -1.09790317e-13,
1.00974092e+05, -14.1250328]
note: |-
Thermo group additivity estimation: group(Cds-CdsCsH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-CtH) + group(CdJ2_singlet-
Cds)
note: '[C]=CC#CC#C'
- name: C6H3-1
composition: {H: 3, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1001.76, 5000.0]
data:
- [2.60645771, 0.022997199, 1.10426842e-05, -2.84779892e-08, 1.18232956e-11,
7.75351051e+04, 12.4322133]
- [8.74005829, 0.01660196, -6.47778032e-06, 1.2144222e-09, -8.70127165e-14,
7.53982377e+04, -21.7016206]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCtH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-
Cds)) + group(Ct-Ct(Cds-Cds)) + ring(o_benzyne) + radical(C=CJC=C)
note: '[C]1=CC#CC=C1'
- name: C6H3-2
composition: {H: 3, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1021.71, 5000.0]
data:
- [2.6617708, 0.0209136787, 1.5927857e-05, -3.29773127e-08, 1.30719737e-11,
8.22059394e+04, 12.4186883]
- [9.13890244, 0.0159398111, -6.69634348e-06, 1.31202496e-09, -9.62307031e-14,
7.98184471e+04, -24.1755133]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCtH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-
Cds)) + group(Ct-Ct(Cds-Cds)) + ring(o_benzyne) + radical(Cds_S)
note: '[C]1C#CC=CC=1'
- name: C6H3-3
composition: {H: 3, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1253.63, 5000.0]
data:
- [1.40760508, 0.0505458257, -5.4234688e-05, 2.90122095e-08, -5.96902199e-12,
8.5052104e+04, 18.5394596]
- [13.7633021, 9.26227578e-03, -2.61255842e-06, 3.7672112e-10, -2.25102511e-14,
8.21003511e+04, -43.2796838]
note: |-
Thermo group additivity estimation: group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Cdd-CdsCds) + group(Ct-Ct(Cds-Cds)) + group(Ct-
CtH) + radical(C=C=CJ)
note: '[CH]=C=C=CC#C'
- name: C6H3-4
composition: {H: 3, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1144.18, 5000.0]
data:
- [1.77325277, 0.0470999178, -4.9527515e-05, 2.66025626e-08, -5.65638714e-12,
8.64682402e+04, 16.742597]
- [11.3431852, 0.0136437259, -5.66683021e-06, 1.04662667e-09, -7.24638668e-14,
8.42783052e+04, -30.7157084]
note: |-
Thermo group additivity estimation: group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-CtH) +
radical(Cds_S)
note: C#CC#C[C]=C
- name: C6H3-5
composition: {H: 3, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1255.59, 5000.0]
data:
- [1.53128503, 0.0483697579, -4.94715775e-05, 2.49791565e-08, -4.89135848e-12,
8.75933924e+04, 18.234821]
- [13.5837347, 9.97345442e-03, -3.60094047e-06, 6.23625132e-10, -4.19171031e-14,
8.45668189e+04, -42.6544327]
note: |-
Thermo group additivity estimation: group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-CtH) +
radical(Cds_P)
note: '[CH]=CC#CC#C'
- name: C6H3-6
composition: {H: 3, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 985.03, 5000.0]
data:
- [1.72204992, 0.0415377608, -2.33777779e-05, -5.5291621e-09, 6.51954792e-12,
9.06636903e+04, 18.0102829]
- [14.3618216, 9.32035338e-03, -3.41816136e-06, 6.57810512e-10, -4.94719954e-14,
8.72464774e+04, -47.4846372]
note: |-
Thermo group additivity estimation: group(Cds-CdsCtCt) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + group(Ct-
CtH) + radical(Cds_P)
note: '[CH]=C(C#C)C#C'
- name: C6H3O-1
composition: {H: 3, C: 6, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 879.43, 5000.0]
data:
- [0.570765621, 0.070808643, -8.35509841e-05, 4.12930089e-08, -5.58056215e-12,
5.93557821e+04, 20.7893445]
- [18.6774752, 5.23966147e-03, -3.47017342e-07, -7.4812632e-11, 8.69967492e-15,
5.55218925e+04, -67.9295639]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Ct-Ct(Cds-Cds)) +
group(Cdd-CdsCds) + group(Ct-CtH) + radical(C=C=CJ)
note: '[CH]=C=C=C(O)C#C'
- name: C6H3O-2
composition: {H: 3, C: 6, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 830.78, 5000.0]
data:
- [1.71478772, 0.0528672884, -6.77915668e-05, 5.1175581e-08, -1.58144506e-11,
5.08751137e+04, 21.4751459]
- [7.63025969, 0.0225049839, -9.57569563e-06, 1.73482578e-09, -1.1665925e-13,
4.99571283e+04, -5.57628693]
note: |-
Thermo group additivity estimation: group(Cs-CtHHH) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Ct-CtCs) + group(Ct-CtCs) + group(Ct-CtCs) + group(Ct-
CtH) + radical(Propargyl)
note: C#CC(=O)C#C[CH2]
- name: C6H3O-3
composition: {H: 3, C: 6, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1316.24, 5000.0]
data:
- [0.685352119, 0.0630721828, -6.98824593e-05, 3.68746445e-08, -7.37104028e-12,
5.10241831e+04, 21.0616972]
- [18.0429898, 6.72864659e-03, -1.57659936e-06, 2.03470623e-10, -1.18383876e-14,
4.67661787e+04, -66.2656257]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-Ct(Cds-
Cds)) + group(Ct-CtH) + group(Ct-CtH) + radical(C=C(C)OJ)
note: C#CC=C([O])C#C
- name: C6H3O-4
composition: {H: 3, C: 6, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 925.05, 5000.0]
data:
- [1.58354505, 0.0396870956, 1.13904101e-06, -4.15738624e-08, 2.22053393e-11,
5.52040492e+04, 14.843061]
- [17.502368, 5.63777931e-03, -5.39780483e-08, -6.3993882e-11, 1.16819969e-15,
5.07705934e+04, -68.7603627]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group
(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + group(Cdd-CdsCds) + ring(124cyclohexatriene) + radical(C=C(C)OJ)
note: '[O]C1=C=CC=C=C1'
- name: C6H3O-5
composition: {H: 3, C: 6, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1036.37, 5000.0]
data:
- [1.97598163, 0.0361682479, -8.73338117e-06, -1.42286511e-08, 7.67311304e-12,
4.5212805e+04, 17.769109]
- [11.5080239, 0.0172271139, -7.1524944e-06, 1.37241295e-09, -9.89599479e-14,
4.22785089e+04, -33.1825594]
note: |-
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) +
group(Cds-CdsOsH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + ring(Furan) + radical(C=CJC=C)
note: C#CC1=C[C]=CO1
- name: C6H3O-6
composition: {H: 3, C: 6, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 849.56, 5000.0]
data:
- [1.58466858, 0.0567732735, -7.19218286e-05, 5.02379491e-08, -1.43278459e-11,
5.95961002e+04, 20.9930592]
- [8.97295001, 0.0219861436, -1.04996757e-05, 2.03773661e-09, -1.43669031e-13,
5.83407692e+04, -13.4464097]
note: |-
Thermo group additivity estimation: group(Cd-Cd(CCO)H) + group(Cds-CdsCtH) + group(Cds-(Cdd-O2d)CsH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) +
radical(Cds_S)
note: C#CC=C[C]=C=O
- name: C6H4-1
composition: {H: 4, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 987.99, 5000.0]
data:
- [2.69707472, 0.0163005262, 4.06923727e-05, -6.21043206e-08, 2.39230008e-11,
5.36024747e+04, 12.5105467]
- [10.22322, 0.0166122603, -6.51562358e-06, 1.28548098e-09, -9.67390774e-14,
5.06129585e+04, -31.3109582]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCtH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-
Cds)) + group(Ct-Ct(Cds-Cds)) + ring(o_benzyne)
note: C1#CC=CC=C1
- name: C6H4-2
composition: {H: 4, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 937.87, 5000.0]
data:
- [2.28179438, 0.0206711266, 4.77321256e-05, -8.39825631e-08, 3.56101795e-11,
6.4333456e+04, 11.5926081]
- [15.5592129, 7.59245117e-03, -1.00156696e-06, 1.69075741e-10, -1.89145855e-14,
5.99276575e+04, -61.822494]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group
(Cdd-CdsCds) + group(Cdd-CdsCds) + ring(124cyclohexatriene)
note: C1=CC=C=CC=1
- name: C6H4-3
composition: {H: 4, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1021.41, 5000.0]
data:
- [2.33955878, 0.0269055841, 1.23834554e-05, -3.31456841e-08, 1.36634454e-11,
8.77179279e+04, 12.024138]
- [10.4330854, 0.0178074713, -7.4409105e-06, 1.45336821e-09, -1.06445195e-13,
8.48857936e+04, -32.9642134]
note: |-
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) +
group(CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_5_ring) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) +
ring(Cyclopentane) + ring(Cyclopropene)
note: '[C]1C=CC2=CC12'
- name: C6H4-4
composition: {H: 4, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1036.08, 5000.0]
data:
- [2.15085363, 0.0325630135, -4.31289456e-06, -1.68359796e-08, 8.26983942e-12,
8.6748993e+04, 12.4192689]
- [10.8697773, 0.0166215369, -6.88750564e-06, 1.32790658e-09, -9.61217379e-14,
8.39912252e+04, -34.5432854]
note: |-
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) +
group(CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_6_ring) + Estimated bicyclic component: polycyclic(s2_4_4_ane) - ring(Cyclobutane) - ring(Cyclobutane) +
ring(Cyclobutene) + ring(Cyclobutene)
note: '[C]1C=C2C=CC12'
- name: C6H5-1
composition: {H: 5, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 947.79, 5000.0]
data:
- [2.39761693, 0.0181144967, 5.56985678e-05, -8.89855832e-08, 3.62945558e-11,
5.50809258e+04, 15.8155387]
- [14.1220488, 0.0119457725, -3.08624003e-06, 5.78942809e-10, -4.80024497e-14,
5.09130797e+04, -50.3821353]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H)
+ group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Fulvene) + radical(Cds_P)
note: '[CH]=C1C=CC=C1'
- name: C6H5-2
composition: {H: 5, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 948.61, 5000.0]
data:
- [1.45495953, 0.0445828677, -1.27776136e-05, -2.3608246e-08, 1.45129892e-11,
6.86061079e+04, 19.062424]
- [16.2340673, 0.0102642298, -2.78639937e-06, 4.85896744e-10, -3.71609636e-14,
6.45423535e+04, -58.0989038]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds))
+ group(Ct-CtH) + radical(Cds_P)
note: '[CH]=CC=CC#C'
- name: C6H5-3
composition: {H: 5, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1464.05, 5000.0]
data:
- [0.523378548, 0.0589289545, -9.0150767e-05, 6.40524923e-08, -1.4788441e-11,
5.68928226e+04, 16.2423882]
- [4.82841075, 2.84125236e-03, 1.27285486e-05, -3.47430426e-09, 2.73679591e-13,
6.03827241e+04, 10.0557178]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_diene_0_2) + radical(C=CCJC=C-cyclohexadiene)
note: '[CH]1C2=CC=CC12'
- name: C6H5-4
composition: {H: 5, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 938.82, 5000.0]
data:
- [2.84117356, 6.98484681e-03, 8.17907203e-05, -1.13152935e-07, 4.44838157e-11,
3.89321351e+04, 13.8751605]
- [12.5684133, 0.0127453902, -2.83431984e-06, 4.97085295e-10, -4.18322991e-14,
3.50253999e+04, -43.5183798]
note: 'Thermo group additivity estimation: group(Cb-H) + group(Cb-H)
+ group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)
+ radical(CbJ)'
note: '[c]1ccccc1'
- name: C6H5-5
composition: {H: 5, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 2047.22, 5000.0]
data:
- [2.40628699, 0.0345397367, -1.73227499e-05, 3.64521705e-09, -2.59118446e-13,
7.68275773e+04, 10.2941234]
- [13.7335908, 0.0163733224, -6.91783487e-06, 1.20311277e-09, -7.64434915e-14,
7.13586543e+04, -54.4990321]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_4_ane) - ring(Cyclobutane) - ring(Cyclobutane) + ring(Cyclobutene) +
ring(Cyclobutene) + radical(bicyclo[2.2.0]hexa-2,5-diene-C2)
note: '[C]1=CC2C=CC12'
- name: C6H5-6
composition: {H: 5, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1305.94, 5000.0]
data:
- [1.35962273, 0.0513246072, -4.97807685e-05, 2.61925726e-08, -5.3865969e-12,
7.63073288e+04, 17.7654521]
- [11.7530562, 0.0155159822, -4.08622069e-06, 5.35774728e-10, -2.8949137e-14,
7.39315938e+04, -33.8535547]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CtCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) +
group(Ct-CtH) + ring(Cyclopropene) + radical(Sec_Propargyl)
note: C#C[CH]C1C=C1
- name: C6H5O-1
composition: {H: 5, C: 6, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 962.5, 5000.0]
data:
- [2.2210427, 0.0226150593, 5.07082538e-05, -8.26662758e-08, 3.32545518e-11,
4876.28572, 16.2890211]
- [13.3454506, 0.0176698214, -5.92736539e-06, 1.12846879e-09, -8.61605184e-14,
822.470281, -46.8890451]
note: |-
Thermo group additivity estimation: group(O2s-CbH) + group(Cb-O2s) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
ring(Benzene) + radical(RC=COJ)
note: '[O]c1ccccc1'
- name: C6H5O-2
composition: {H: 5, C: 6, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 934.49, 5000.0]
data:
- [1.94691976, 9.47916968e-03, 1.3177214e-04, -1.95906126e-07, 8.02115494e-11,
2.31268838e+04, 19.6622146]
- [26.2130512, -3.00028654e-03, 5.10825566e-06, -8.90440184e-10, 4.21691206e-14,
1.46012285e+04, -117.114276]
note: |-
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-
CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_6_diene_0_2) + radical(C=CCJC(O)C=C)
note: '[CH]1C=CC=C2OC12'
- name: C6H5O-3
composition: {H: 5, C: 6, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1077.23, 5000.0]
data:
- [2.07999151, 0.0327939788, 9.01635698e-06, -2.8985982e-08, 1.14040994e-11,
1.89401877e+04, 16.220943]
- [9.84195822, 0.0256266638, -1.11567287e-05, 2.15960679e-09, -1.54870983e-13,
1.60114777e+04, -27.6352431]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + radical(CCJC=O)
note: O=C1[CH]C2C=CC12
- name: C6H5O-4
composition: {H: 5, C: 6, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1023.25, 5000.0]
data:
- [2.06465067, 0.0339319613, 5.53866179e-06, -2.68524545e-08, 1.14420347e-11,
2.16019606e+04, 18.381401]
- [9.41329463, 0.0247812936, -9.7442881e-06, 1.80152544e-09, -1.26740258e-13,
1.90732257e+04, -22.2482249]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group
(Cd-Cd(CO)H) + group(Cds-Cds(Cds-Cds)H) + ring(24cyclohexadienone) + radical(C=CJC=C)
note: O=C1C=[C]C=CC1
- name: C6H5O3
composition: {H: 5, C: 6, O: 3}
thermo:
model: NASA7
temperature-ranges: [100.0, 988.32, 5000.0]
data:
- [1.95744429, 0.0118840867, 1.22149846e-04, -1.70724143e-07, 6.51438964e-11,
-644.988653, 23.3271744]
- [22.4869905, 0.0125900919, -6.09987222e-06, 1.57408434e-09, -1.40302792e-13,
-8795.34897, -96.1787462]
note: |-
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds
)(Cds-Cds)OsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s4_6_6_ane)
- ring(12dioxane) - ring(Cyclohexane) + ring(36dihydro12dioxin) + ring(36dihydro12dioxin) + radical(C=C(C)OJ)
note: '[O]C1=CC2C=CC1OO2'
- name: C6H6-1
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 987.88, 5000.0]
data:
- [1.42952406, 0.0478179848, -2.34083602e-05, -6.94027358e-09, 6.93591948e-12,
4.52118283e+04, 18.2473391]
- [13.6930943, 0.0173399954, -6.25060255e-06, 1.13246778e-09, -8.01955055e-14,
4.18530378e+04, -45.5041775]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) +
group(Cdd-CdsCds)
note: C=C=CC=C=C
- name: C6H6-2
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1502.14, 5000.0]
data:
- [1.4699538, 0.0483736275, -3.64637023e-05, 1.4256579e-08, -2.24906387e-12,
4.80506965e+04, 19.9416922]
- [12.507749, 0.0189812482, -7.11300504e-06, 1.23032379e-09, -8.11001485e-14,
4.47346554e+04, -37.8003943]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Ct-CtCs) + group(Ct-
CtH)
note: C#CCC=C=C
- name: C6H6-3
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1299.7, 5000.0]
data:
- [1.28113077, 0.0530770316, -4.94877423e-05, 2.56727928e-08, -5.26339148e-12,
4.77201839e+04, 19.788651]
- [11.4107204, 0.0182241159, -5.01898448e-06, 6.85815331e-10, -3.82979614e-14,
4.53977228e+04, -30.5410782]
note: 'Thermo group additivity estimation: group(Cs-CtCsHH) + group(Cs-CtCsHH)
+ group(Ct-CtCs) + group(Ct-CtCs) + group(Ct-CtH) + group(Ct-CtH)'
note: C#CCCC#C
- name: C6H6-4
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1202.26, 5000.0]
data:
- [1.4704816, 0.0513372331, -4.5318652e-05, 2.23111868e-08, -4.46765094e-12,
4.33073191e+04, 19.0785047]
- [10.6426167, 0.0208202753, -7.24335505e-06, 1.19755987e-09, -7.71542494e-14,
4.11019076e+04, -26.8610867]
note: 'Thermo group additivity estimation: group(Cs-CtCsHH) + group(Cs-CsHHH)
+ group(Ct-CtCs) + group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-CtH)'
note: C#CC#CCC
- name: C6H6-5
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1154.6, 5000.0]
data:
- [1.78707738, 0.0503693633, -4.23881482e-05, 1.98326654e-08, -3.96097837e-12,
5.15378596e+04, 16.9973642]
- [8.54328921, 0.0269627938, -1.19790498e-05, 2.27419e-09, -1.59072761e-13,
4.9977737e+04, -16.5685902]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Cdd-CdsCds) + group(Cdd-
CdsCds)
note: C=C=C=C=CC
- name: C6H6-6
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1047.95, 5000.0]
data:
- [1.85136962, 0.0487150834, -4.21115896e-05, 2.15545454e-08, -4.7782148e-12,
6.88556689e+04, 19.9723013]
- [7.43569302, 0.0273996385, -1.16010766e-05, 2.14469898e-09, -1.47735394e-13,
6.76852625e+04, -7.23032097]
note: |-
Thermo group additivity estimation: group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-Ct(Cds-Cds)) + group
(CdJ2_singlet-Cds)
note: '[C]=CC#CCC'
- name: C6H6-7
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 951.74, 5000.0]
data:
- [1.52703084, 0.0410802952, 3.80949142e-06, -4.09006355e-08, 2.03914358e-11,
3.88864322e+04, 18.4005687]
- [15.99785, 0.0130903619, -3.8165937e-06, 6.83769046e-10, -5.19547753e-14,
3.46451348e+04, -58.5080043]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds))
+ group(Ct-CtH)
note: C#CC=CC=C
- name: C6H6-8
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 957.78, 5000.0]
data:
- [2.45857743, 0.0164133905, 6.44106537e-05, -9.56356535e-08, 3.77010557e-11,
4.67974485e+04, 14.9261318]
- [12.9096258, 0.0168724001, -5.38389747e-06, 1.02579035e-09, -7.96341116e-14,
4.27724835e+04, -45.6042349]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)H) + group(Cdd-CdsCds) + ring(124cyclohexatriene)
note: C1=CC=CCC=1
- name: C6H6-9
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 835.72, 5000.0]
data:
- [1.3846104, 0.0610809048, -7.60050749e-05, 5.89076887e-08, -1.89478067e-11,
7.89946891e+04, 30.0094869]
- [6.89880679, 0.0303192972, -1.29505048e-05, 2.35258683e-09, -1.58445201e-13,
7.82255983e+04, 5.30909171]
note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cds-CdsCsH)
+ group(Cds-CdsHH) + group(CsJ2_singlet-CsH) + group(Ct-CtCs) + group(Ct-CtH)'
note: C#C[C]CC=C
- name: C6H6-10
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 959.8, 5000.0]
data:
- [1.94319761, 0.0321808217, 2.08405968e-05, -5.22438968e-08, 2.28945351e-11,
4.31096272e+04, 15.6542953]
- [13.3310895, 0.0168950192, -5.55258905e-06, 1.01432722e-09, -7.49221207e-14,
3.94416773e+04, -46.5384799]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) +
group(Ct-CtH) + ring(Cyclobutene)
note: C#CC1C=CC1
- name: C6H6-11
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1060.98, 5000.0]
data:
- [2.10741076, 0.0321675191, 9.17647109e-06, -2.95641836e-08, 1.18372268e-11,
3.93585663e+04, 14.761519]
- [9.95162044, 0.0242968068, -1.03790108e-05, 2.00312064e-09, -1.43886533e-13,
3.64725387e+04, -29.3031289]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(34methylenecyclobutene)
note: C=C1C=CC1=C
- name: C6H6-12
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1080.26, 5000.0]
data:
- [2.41853095, 0.0251708988, 2.37142472e-05, -4.05794315e-08, 1.47108899e-11,
2.37472435e+04, 13.2424441]
- [9.49458339, 0.0242409661, -1.00851907e-05, 1.93513179e-09, -1.39775508e-13,
2.07439142e+04, -28.266609]
note: 'Thermo library: CurranPentane'
note: C=C1C=CC=C1
- name: C6H6-13
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 954.75, 5000.0]
data:
- [2.63384157, 0.0109582171, 7.97253633e-05, -1.11332054e-07, 4.32335911e-11,
4.62702874e+04, 14.3023591]
- [12.8606901, 0.0165172606, -5.05674898e-06, 9.69413201e-10, -7.67557661e-14,
4.21112665e+04, -46.1164889]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_diene_0_2)
note: C1=CC2CC2=C1
- name: C6H6-14
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 970.63, 5000.0]
data:
- [2.44665601, 0.020717906, 4.7651975e-05, -7.25766536e-08, 2.81482526e-11,
6.39867036e+04, 25.8029026]
- [9.89736611, 0.0235331129, -8.50028742e-06, 1.57068644e-09, -1.13664964e-13,
6.09613525e+04, -18.0541626]
note: |-
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group
(CsJ2_singlet-CsH) + ring(Cyclopentane)
note: C=C1[C]CC=C1
- name: C6H6-15
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1055.95, 5000.0]
data:
- [2.06611321, 0.0339139153, 2.80483336e-06, -2.32598835e-08, 9.87922491e-12,
4.89969937e+04, 12.2324645]
- [9.83508363, 0.0236296257, -9.78186298e-06, 1.85638338e-09, -1.3211685e-13,
4.62888942e+04, -30.7253381]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-CdsHH) + polycyclic(s2_3_4_ene_1)
note: C=C1C2C=CC12
- name: C6H6-16
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1049.83, 5000.0]
data:
- [1.92088746, 0.0350975185, 6.68673591e-06, -3.04519762e-08, 1.27960341e-11,
4.36330411e+04, 13.284539]
- [11.6268787, 0.0223271781, -9.65948406e-06, 1.89530756e-09, -1.3804227e-13,
4.02609214e+04, -40.3675644]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)Cs) +
group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) +
ring(Cyclopentadiene) + ring(Cyclopropene)
note: C1=CC2CC=2C1
- name: C6H6-17
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 949.24, 5000.0]
data:
- [2.88774081, 3.39721189e-03, 1.0089983e-04, -1.32850346e-07, 5.08460606e-11,
8300.30952, 11.4551829]
- [12.5210381, 0.0165024262, -4.66522459e-06, 8.85733166e-10, -7.16097446e-14,
4052.16824, -47.2613439]
note: 'Thermo group additivity estimation: group(Cb-H) + group(Cb-H)
+ group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)'
note: c1ccccc1
- name: C6H6-18
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1105.61, 5000.0]
data:
- [2.47111435, 0.0227760505, 3.95250551e-05, -5.43308657e-08, 1.82012528e-11,
6.808501e+04, 22.4039785]
- [7.39327541, 0.0343251832, -1.59728627e-05, 3.14973442e-09, -2.26724176e-13,
6.52023354e+04, -9.95116935]
note: |-
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + group(Cdd-
CdsCds) + ring(Cyclohexane)
note: '[C]1CC=C=CC1'
- name: C6H6-19
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1174.09, 5000.0]
data:
- [2.24104088, 0.0324057825, -1.67419327e-06, -1.31757776e-08, 5.20447991e-12,
4.69241099e+04, 10.4034204]
- [7.99214289, 0.026373801, -1.12935966e-05, 2.12406641e-09, -1.4808916e-13,
4.46389312e+04, -22.2459258]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_4_ane) - ring(Cyclobutane) - ring(Cyclobutane) + ring(Cyclobutene) +
ring(Cyclobutene)
note: C1=CC2C=CC12
- name: C6H6-20
composition: {H: 6, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 987.15, 5000.0]
data:
- [2.43782212, 0.0175822669, 5.952667e-05, -8.70947984e-08, 3.32682976e-11,
3.00087346e+04, 12.8534689]
- [12.2536243, 0.0198706607, -7.86539674e-06, 1.58222557e-09, -1.2094807e-13,
2.60213506e+04, -44.7557479]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-
Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) +
ring(Cyclopentadiene) + ring(Cyclopropane)
note: C1CC=C2CC=12
- name: C6H7-1
composition: {H: 7, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1490.71, 5000.0]
data:
- [0.285578426, 0.0619739406, -8.49918661e-05, 5.83191908e-08, -1.31909499e-11,
2.13281654e+04, 16.9725692]
- [4.39762657, 9.20659912e-03, 1.00980681e-05, -2.98663472e-09, 2.39921877e-13,
2.47392253e+04, 11.0456977]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(C=CCJC=C-cyclohexadiene)
note: '[CH]1C=CC=CC1'
- name: C6H7-2
composition: {H: 7, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1013.01, 5000.0]
data:
- [2.70239431, 0.0156163842, 5.63250991e-05, -7.46191436e-08, 2.67300124e-11,
3.57784021e+04, 16.0410972]
- [7.74822395, 0.0286305851, -1.1718468e-05, 2.25840938e-09, -1.63934148e-13,
3.30660618e+04, -16.7090411]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) +
group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + radical(cyclobutane)
note: '[CH]1CC2C=CC12'
- name: C6H7-3
composition: {H: 7, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 1152.09, 5000.0]
data:
- [1.71450087, 0.0436909321, -2.06798469e-05, 2.33348439e-10, 1.89604125e-12,
4.15187885e+04, 21.1484871]
- [9.94435383, 0.0253528232, -1.01305252e-05, 1.84046547e-09, -1.26095427e-13,
3.8943199e+04, -22.6690159]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-CtHHH) + group(Cds-CdsCtCs) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-Ct
(Cds-Cds)) + radical(Propargyl)
note: '[CH2]C#CC(=C)C'
- name: C6H7-4
composition: {H: 7, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 947.39, 5000.0]
data:
- [2.09214047, 0.0280856255, 3.66015568e-05, -6.78963028e-08, 2.83611927e-11,
3.54104157e+04, 16.6698663]
- [12.1467375, 0.0204311355, -6.37386002e-06, 1.11467748e-09, -8.03418842e-14,
3.19436879e+04, -39.5359846]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentadiene) + radical(Isobutyl)
note: '[CH2]C1C=CC=C1'
- name: C6H7-5
composition: {H: 7, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 945.84, 5000.0]
data:
- [2.44368446, 0.0131336504, 8.77079123e-05, -1.24317768e-07, 4.88585767e-11,
2.42777814e+04, 17.0478762]
- [13.9615777, 0.0180037593, -4.98803668e-06, 9.10702541e-10, -7.18853384e-14,
1.97023246e+04, -50.5473893]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentadiene) + radical(C=CC=CCJ)
note: '[CH2]C1=CC=CC1'
- name: C6H7-6
composition: {H: 7, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 950.37, 5000.0]
data:
- [2.16652918, 0.0195034479, 7.31452768e-05, -1.11909244e-07, 4.49255977e-11,
2.84859087e+04, 16.6093132]
- [15.4886175, 0.0160715521, -4.52119448e-06, 8.54193327e-10, -6.89610805e-14,
2.35765532e+04, -59.4905464]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentadiene) + radical(Allyl_P)
note: '[CH2]C1C=CCC=1'
- name: C6H7-7
composition: {H: 7, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 952.76, 5000.0]
data:
- [1.7683077, 0.0405254611, -3.15852043e-06, -2.46510195e-08, 1.27108542e-11,
4.09288628e+04, 19.4807151]
- [10.9566287, 0.0226644056, -7.6511677e-06, 1.31247078e-09, -8.97243447e-14,
3.82378327e+04, -29.3369604]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-CtHHH) + group(Cds-CdsCtCs) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-Ct
(Cds-Cds)) + radical(Allyl_P)
note: '[CH2]C(=C)C#CC'
- name: C6H7-8
composition: {H: 7, C: 6}
thermo:
model: NASA7
temperature-ranges: [100.0, 889.17, 5000.0]
data:
- [2.20344021, 0.0280493129, 3.37223529e-05, -6.70686983e-08, 2.99826627e-11,
4.48422528e+04, 18.7271088]
- [10.9763885, 0.0195494288, -4.17684543e-06, 5.12825195e-10, -3.05711744e-14,
4.20580009e+04, -29.4502673]
note: |-
Thermo group additivity estimation: group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCs) +
ring(Cyclopropane) + radical(Tert_Propargyl)
note: CC#C[C]1CC1
- name: C7H2-1
composition: {H: 2, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 984.82, 5000.0]
data:
- [1.55823235, 0.0424421701, -1.4294684e-05, -1.87754387e-08, 1.16805648e-11,
7.59888507e+04, 1.0817824]
- [16.0453455, 9.52279188e-03, -3.63709102e-06, 7.3731645e-10, -5.76122834e-14,
7.1878342e+04, -74.9707758]
note: |-
Thermo group additivity estimation: group(Cds-CdsCtH) + group(Cds-CdsCtH) + group(Cdd-CdsCds) + group(Ct-Ct(Cds-Cds)) + group(Ct-Ct(Cds-Cds)) + group
(Ct-CtCt) + group(Ct-CtCt) + ring(Ring)
note: C1=CC#CC#CC=1
- name: C7H2-2
composition: {H: 2, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 997.84, 5000.0]
data:
- [1.8280707, 0.0392344558, -1.64252535e-05, -1.02905165e-08, 7.48024001e-12,
1.03711822e+05, 11.3486367]
- [13.1202562, 0.0127849554, -4.95169715e-06, 9.42393693e-10, -6.89118553e-14,
1.00521471e+05, -47.7993108]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + group(Cdd-CdsCds) + group(Cdd-CdsCds) +
group(Cdd-CdsCds) + group(Cdd-CdsCds) + ring(1_2_3_cycloheptatriene)
note: C1=C=C=CC=C=C=1
- name: C7H2-3
composition: {H: 2, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 1145.78, 5000.0]
data:
- [2.61186675, 0.0237880106, 9.63264408e-06, -2.23853726e-08, 7.96456978e-12,
1.19114527e+05, 3.97902177]
- [7.78583209, 0.0224426111, -1.04913466e-05, 2.05746624e-09, -1.47054509e-13,
1.16831542e+05, -26.4750701]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cdd-CdsCds) + group(Cdd-CdsCds) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) -
ring(Cyclobutane) + ring(1,2-Cyclopentadiene) + ring(Cyclobutene)
note: C1=C=C2C=CC2=C=1
- name: C7H2-4
composition: {H: 2, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 999.28, 5000.0]
data:
- [1.55222801, 0.0547706275, -6.06635529e-05, 3.62425673e-08, -8.77111135e-12,
1.08275942e+05, 11.7340751]
- [10.1857308, 0.0202119143, -8.78840352e-06, 1.63439695e-09, -1.12879994e-13,
1.06550475e+05, -29.9114118]
note: |-
Thermo group additivity estimation: group(Cds-CdsCtH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtCs) + group
(Ct-CtCt) + group(Ct-CtCt) + ring(Ring)
note: '[C]1C#CC#CC=C1'
- name: C7H3-1
composition: {H: 3, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 860.25, 5000.0]
data:
- [1.25627914, 0.0629991277, -8.51145552e-05, 6.100222e-08, -1.7381163e-11,
9.00477707e+04, 19.8514378]
- [10.7175875, 0.0190069683, -8.40832653e-06, 1.55884442e-09, -1.06580359e-13,
8.84199105e+04, -24.3699185]
note: |-
Thermo group additivity estimation: group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-
CtH) + radical(Propargyl)
note: C#CC#CC#C[CH2]
- name: C7H3-2
composition: {H: 3, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 965.29, 5000.0]
data:
- [1.09381454, 0.0601344622, -6.73562254e-05, 3.67947023e-08, -7.44513537e-12,
9.33756794e+04, 20.8851631]
- [14.3029136, 0.0124252052, -4.13871116e-06, 6.75857046e-10, -4.39511096e-14,
9.04981759e+04, -44.0702442]
note: |-
Thermo group additivity estimation: group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtCt) + group(Ct-CtCt)
+ group(Ct-CtH) + radical(C=C=CJ)
note: '[CH]=C=CC#CC#C'
- name: C7H3-3
composition: {H: 3, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 1119.44, 5000.0]
data:
- [1.37845405, 0.0549187644, -5.98489471e-05, 3.33304282e-08, -7.29121945e-12,
1.12756494e+05, 20.0143899]
- [12.7235095, 0.014379719, -5.5274566e-06, 9.79457184e-10, -6.62796966e-14,
1.10216518e+05, -35.9987893]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCtCs) + group(Cds-CdsCsH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtCt) +
group(Ct-CtCt) + group(Ct-CtH) + ring(Cyclopropene) + radical(cyclopropenyl-vinyl)
note: C#CC#CC1=[C]C1
- name: C7H3-4
composition: {H: 3, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 964.09, 5000.0]
data:
- [1.26933493, 0.0606638657, -7.46793739e-05, 4.80131405e-08, -1.22048974e-11,
1.15335255e+05, 20.3756707]
- [11.7349272, 0.017239204, -7.11148599e-06, 1.28680487e-09, -8.73599767e-14,
1.13317441e+05, -29.7313005]
note: |-
Thermo group additivity estimation: group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtCt) + group(Ct-CtCt)
+ group(Ct-CtH) + radical(Acetyl)
note: '[C]#CC#CC=C=C'
- name: C7H3-5
composition: {H: 3, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 1017.12, 5000.0]
data:
- [2.26588639, 0.0324693333, -1.30720061e-05, -5.63392661e-09, 4.37298701e-12,
1.00538701e+05, 16.3208105]
- [9.4877467, 0.0158487341, -5.93425732e-06, 1.07508173e-09, -7.4974417e-14,
9.84602302e+04, -21.6386543]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCtH) + group
(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-Ct(Cds-Cds)) + Estimated bicyclic component: polycyclic(s2_3_6_ane) - ring(Cyclohexane) -
ring(Cyclopropane) + ring(o_benzyne) + ring(Cyclopropane) + radical(Cds_S)
note: '[C]1C#CC=C2CC=12'
- name: C7H3-6
composition: {H: 3, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 1562.62, 5000.0]
data:
- [2.73812675, 0.0277825274, -3.4672191e-06, -6.27949077e-09, 2.00609075e-12,
1.17389461e+05, 7.73522926]
- [8.89322115, 0.0241968601, -1.17076887e-05, 2.22029419e-09, -1.5116757e-13,
1.1398e+05, -29.4612937]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s2_4_5_ane) -
ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentadiene) + ring(cyclobutadiene_13) + radical(1,3-cyclopentadiene-vinyl-2)
note: '[C]1=CC2=C=CC2=C1'
- name: C7H3-7
composition: {H: 3, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 1043.87, 5000.0]
data:
- [2.59027958, 0.0207333917, 2.95914178e-05, -4.67181958e-08, 1.71135914e-11,
1.05027565e+05, 7.88107675]
- [8.66380947, 0.0229093609, -1.01048545e-05, 1.98895837e-09, -1.44881867e-13,
1.02373026e+05, -28.3223351]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH)
+ group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) -
ring(Cyclobutane) + ring(Cyclopentene) + ring(cyclobutadiene_13) + radical(C=CCJC=C)
note: C1=C=C2C=C[CH]C=12
- name: C7H4-1
composition: {H: 4, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 902.33, 5000.0]
data:
- [1.11431758, 0.0646203421, -8.4023456e-05, 5.9386365e-08, -1.66282191e-11,
7.12427394e+04, 19.2994359]
- [10.8981702, 0.0199358414, -7.55890742e-06, 1.27957456e-09, -8.23207664e-14,
6.95305383e+04, -26.6002745]
note: |-
Thermo group additivity estimation: group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-
CtH)
note: C#CC#CC#CC
- name: C7H4-2
composition: {H: 4, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 1185.11, 5000.0]
data:
- [1.10868108, 0.0609512169, -6.24147356e-05, 3.22541398e-08, -6.60063475e-12,
8.33880447e+04, 19.1545232]
- [13.9283952, 0.0176813893, -7.64719246e-06, 1.44505242e-09, -1.01348324e-13,
8.03495289e+04, -44.8702683]
note: |-
Thermo group additivity estimation: group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Cdd-CdsCds) + group(Ct-Ct(Cds-Cds)) + group(Cdd-
CdsCds) + group(Ct-CtH)
note: C#CC=C=C=C=C
- name: C7H4-3
composition: {H: 4, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 841.61, 5000.0]
data:
- [1.2241687, 0.0652677969, -9.26181013e-05, 7.45357393e-08, -2.40366339e-11,
9.68027632e+04, 21.1607159]
- [8.46393839, 0.0252147144, -1.11724864e-05, 2.05197898e-09, -1.38475917e-13,
9.5784035e+04, -11.3310672]
note: |-
Thermo group additivity estimation: group(Cs-CtHHH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtCt) + group(Ct-CtCt) +
group(CdJ2_singlet-Cds)
note: '[C]=CC#CC#CC'
- name: C7H4-4
composition: {H: 4, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 1072.42, 5000.0]
data:
- [1.30883063, 0.0581088136, -6.24800186e-05, 3.54790659e-08, -8.0434414e-12,
7.76977117e+04, 19.9242422]
- [11.822782, 0.0188924612, -7.62710542e-06, 1.3794348e-09, -9.41039852e-14,
7.54426693e+04, -31.5344587]
note: |-
Thermo group additivity estimation: group(Cs-CtCtHH) + group(Ct-CtCs) + group(Ct-CtCs) + group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-CtH) + group(Ct-
CtH)
note: C#CC#CCC#C
- name: C7H4-5
composition: {H: 4, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 832.29, 5000.0]
data:
- [0.994962925, 0.0702915507, -1.03294551e-04, 8.23105342e-08, -2.60508298e-11,
9.94653104e+04, 21.0533904]
- [10.0400121, 0.0227434943, -1.02522494e-05, 1.89720521e-09, -1.2852257e-13,
9.81009116e+04, -20.0749103]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtCt) + group(Ct-CtCt) + group(Ct-CtH) +
group(CdJ2_singlet-Cds)
note: '[C]=CCC#CC#C'
- name: C7H4-6
composition: {H: 4, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 1240.74, 5000.0]
data:
- [1.09934012, 0.0588749317, -5.82627246e-05, 2.90195785e-08, -5.6913505e-12,
7.47969773e+04, 20.2412295]
- [14.3951214, 0.0160107295, -6.44159261e-06, 1.17526414e-09, -8.09039668e-14,
7.14976685e+04, -46.7711844]
note: |-
Thermo group additivity estimation: group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtCt) + group(Ct-CtCt)
+ group(Ct-CtH)
note: C#CC#CC=C=C
- name: C7H4-7
composition: {H: 4, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 883.3, 5000.0]
data:
- [0.959033656, 0.0728752218, -1.10980092e-04, 9.3146248e-08, -3.04811449e-11,
1.0708994e+05, 31.3705373]
- [8.28380189, 0.0270872908, -1.17965553e-05, 2.11556763e-09, -1.39506957e-13,
1.06288182e+05, -0.271953676]
note: |-
Thermo group additivity estimation: group(Cds-CdsCsH) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH) + group(Ct-CtCs) + group(Ct-CtCt) + group(Ct-CtCt)
+ group(Ct-CtH)
note: C#CC#C[C]C=C
- name: C7H5-1
composition: {H: 5, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 952.72, 5000.0]
data:
- [1.03419009, 0.0656556757, -7.7159982e-05, 4.94812264e-08, -1.26889319e-11,
8.01939534e+04, 21.4565492]
- [11.4065815, 0.0221079259, -8.59792964e-06, 1.50574051e-09, -1.00077215e-13,
7.82175206e+04, -28.082053]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCtCs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Ct-Ct(Cds-Cds)) + group
(Cdd-CdsCds) + group(Ct-CtH) + radical(C=C=CJ)
note: '[CH]=C=C=C(C)C#C'
- name: C7H5-2
composition: {H: 5, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 1013.19, 5000.0]
data:
- [1.41057661, 0.0459118428, -1.20541859e-05, -1.92196829e-08, 1.08350885e-11,
7.46963556e+04, 23.2034721]
- [14.5117607, 0.0184982507, -7.45816196e-06, 1.43677494e-09, -1.04931314e-13,
7.07938489e+04, -46.3312023]
note: |-
Thermo group additivity estimation: group(Cs-CtHHH) + group(Cds-CdsCtCt) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-Ct(Cds-Cds)) + group(Ct-Ct
(Cds-Cds)) + group(Ct-CtH) + radical(Propargyl)
note: C#CC(=C)C#C[CH2]
- name: C7H5-3
composition: {H: 5, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 1012.16, 5000.0]
data:
- [1.52887618, 0.0439819881, -8.32762117e-06, -2.08046602e-08, 1.09440591e-11,
8.20458736e+04, 16.6192399]
- [13.1499093, 0.0210018747, -8.27656871e-06, 1.55945476e-09, -1.1198815e-13,
7.85180602e+04, -45.3921195]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + group(Cds-Cds(Cds-Cds)Ct) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-
CdsHH) + group(Ct-CtCs) + group(Ct-Ct(Cds-Cds)) + ring(cyclohex_1_yne_4_ene) + radical(C=CJC=C)
note: C=C1[C]=CCC#C1
- name: C7H5-4
composition: {H: 5, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 1137.73, 5000.0]
data:
- [1.71145863, 0.0435308174, -2.09855424e-05, -1.07342302e-10, 2.15632151e-12,
7.30451446e+04, 16.249744]
- [10.3781406, 0.0240355742, -9.75221065e-06, 1.78897505e-09, -1.23436431e-13,
7.03627725e+04, -29.8018838]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCtH) + group(Cds-
CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-Ct(Cds-Cds)) + ring(o_benzyne) + radical(C=CJC=C)
note: CC1[C]=CC#CC=1
- name: C7H5O-1
composition: {H: 5, C: 7, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1077.35, 5000.0]
data:
- [1.66632049, 0.0391206609, 7.66919044e-06, -3.36185788e-08, 1.37469432e-11,
1.09363635e+04, 20.5412225]
- [12.9644986, 0.0250634218, -1.15914338e-05, 2.3296958e-09, -1.71024375e-13,
6883.33057, -42.3197464]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-O2d)) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-O2d(Cds-
Cds)H) + ring(Benzene) + radical(CsCJ=O)
note: O=[C]c1ccccc1
- name: C7H5O-2
composition: {H: 5, C: 7, O: 1}
thermo:
model: NASA7
temperature-ranges: [100.0, 1858.57, 5000.0]
data:
- [1.29987736, 0.0525700328, -3.42153386e-05, 1.06478194e-08, -1.32043869e-12,
3.12155751e+04, 19.8795448]
- [15.756426, 0.0214567561, -9.10467733e-06, 1.64065626e-09, -1.08866839e-13,
2.58418744e+04, -58.8252193]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCd(CCO)H) + group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cds-(Cdd-O2d)CsCs) +
other(ketene_2C-C) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + radical(CCJC(C)=C=O)
note: O=C=C1[CH]C2C=CC12
- name: C7H7-1
composition: {H: 7, C: 7}
thermo:
model: NASA7
temperature-ranges: [10.0, 549.06, 3000.0]
data:
- [4.13967, -0.0141725, 2.61854e-04, -4.75457e-07, 2.76642e-10, 2.33046e+04,
10.5067]
- [-0.662671, 0.0580793, -3.73415e-05, 1.14394e-08, -1.33771e-12, 2.32703e+04,
25.6807]
note: 'Thermo library: Lai_Hexylbenzene'
note: '[CH2]c1ccccc1'
- name: C7H7-2
composition: {H: 7, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 990.21, 5000.0]
data:
- [2.10446775, 0.0274492985, 4.06222432e-05, -6.77912788e-08, 2.64743739e-11,
3.44055748e+04, 17.815471]
- [11.2440748, 0.0255944871, -9.68555253e-06, 1.84056431e-09, -1.34502915e-13,
3.08764532e+04, -34.8683835]
note: 'Thermo library: Lai_Hexylbenzene + radical(CbJ)'
note: Cc1[c]cccc1
- name: C7H7-3
composition: {H: 7, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 990.21, 5000.0]
data:
- [2.10446775, 0.0274492985, 4.06222432e-05, -6.77912788e-08, 2.64743739e-11,
3.44055748e+04, 17.1223238]
- [11.2440748, 0.0255944871, -9.68555253e-06, 1.84056431e-09, -1.34502915e-13,
3.08764532e+04, -35.5615307]
note: 'Thermo library: Lai_Hexylbenzene + radical(CbJ)'
note: Cc1cc[c]cc1
- name: C7H7-4
composition: {H: 7, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 990.21, 5000.0]
data:
- [2.10446775, 0.0274492985, 4.06222432e-05, -6.77912788e-08, 2.64743739e-11,
3.44055748e+04, 17.815471]
- [11.2440748, 0.0255944871, -9.68555253e-06, 1.84056431e-09, -1.34502915e-13,
3.08764532e+04, -34.8683835]
note: 'Thermo library: Lai_Hexylbenzene + radical(CbJ)'
note: Cc1c[c]ccc1
- name: C7H8-1
composition: {H: 8, C: 7}
thermo:
model: NASA7
temperature-ranges: [10.0, 590.57, 3000.0]
data:
- [4.04843, -4.96311e-03, 1.90094e-04, -3.12375e-07, 1.63599e-10, 3720.16,
10.905]
- [-2.46624, 0.0620951, -3.84774e-05, 1.14026e-08, -1.29702e-12, 4089.7,
35.5174]
note: 'Thermo library: Lai_Hexylbenzene'
note: Cc1ccccc1
- name: C7H8-2
composition: {H: 8, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 966.81, 5000.0]
data:
- [1.90142, 0.0267865, 6.30536e-05, -9.95241e-08, 3.94213e-11, 1.54781e+04,
18.053]
- [14.1488, 0.0245166, -8.5198e-06, 1.61192e-09, -1.20792e-13, 1.08479e+04,
-52.3187]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group
(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(13cyclohexadiene5methylene)
note: C=C1C=CC=CC1
- name: C7H8-3
composition: {H: 8, C: 7}
thermo:
model: NASA7
temperature-ranges: [100.0, 966.9, 5000.0]
data:
- [1.9365, 0.025898, 6.5131e-05, -1.01337e-07, 3.99797e-11, 1.90147e+04,
18.0405]
- [14.0134, 0.0246773, -8.58873e-06, 1.62627e-09, -1.21901e-13, 1.44008e+04,
-51.5991]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group
(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(14cyclohexadiene3methylene)
note: C=C1C=CCC=C1
- name: C7H9
composition: {H: 9, C: 7}
thermo:
model: NASA7
temperature-ranges: [10.0, 522.29, 3000.0]
data:
- [3.92063, 4.75061e-03, 1.80439e-04, -3.25908e-07, 1.86072e-10, 1.87968e+04,
11.3844]
- [-2.5955, 0.068928, -4.48671e-05, 1.40017e-08, -1.67289e-12, 1.92828e+04,
36.7249]
note: 'Thermo library: Lai_Hexylbenzene'
note: CC1C=C[CH]C=C1
- name: C8H5
composition: {H: 5, C: 8}
thermo:
model: NASA7
temperature-ranges: [100.0, 952.99, 5000.0]
data:
- [1.50838, 0.038914, 2.1116e-05, -6.06487e-08, 2.74559e-11, 6.55201e+04,
20.8489]
- [16.3648, 0.0159668, -4.79611e-06, 8.71709e-10, -6.63355e-14, 6.08989e+04,
-59.4988]
note: |-
Thermo group additivity estimation: group(Cb-Ct) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Ct-CtCb) + group(Ct-
CtH) + ring(Benzene) + radical(CbJ)
note: C#Cc1[c]cccc1
- name: C8H6
composition: {H: 6, C: 8}
thermo:
model: NASA7
temperature-ranges: [100.0, 987.4, 5000.0]
data:
- [1.51617209, 0.0423302131, 1.43126678e-05, -4.82351241e-08, 2.1044051e-11,
3.47649861e+04, 16.9495623]
- [13.7831067, 0.0254289066, -9.82839434e-06, 1.69909851e-09, -1.14805353e-13,
3.07439408e+04, -50.1706092]
note: 'Thermo library: USC-Mech-ii'
note: C#Cc1ccccc1
- name: C8H7-1
composition: {H: 7, C: 8}
thermo:
model: NASA7
temperature-ranges: [100.0, 1041.22, 5000.0]
data:
- [1.4698, 0.0428262, 1.06999e-05, -3.94307e-08, 1.63786e-11, 4.61812e+04,
20.5612]
- [12.6624, 0.0292575, -1.2149e-05, 2.34437e-09, -1.69438e-13, 4.22552e+04,
-41.549]
note: 'Thermo library: Lai_Hexylbenzene + radical(CbJ)'
note: C=Cc1[c]cccc1
- name: C8H7-2
composition: {H: 7, C: 8}
thermo:
model: NASA7
temperature-ranges: [100.0, 1051.14, 5000.0]
data:
- [1.44542, 0.0427036, 1.34807e-05, -4.23836e-08, 1.72021e-11, 4.52691e+04,
19.8991]
- [12.975, 0.0299879, -1.28382e-05, 2.50951e-09, -1.82338e-13, 4.11238e+04,
-44.4877]
note: 'Thermo library: Lai_Hexylbenzene + radical(Cds_P)'
note: '[CH]=Cc1ccccc1'
- name: C8H8-1
composition: {H: 8, C: 8}
thermo:
model: NASA7
temperature-ranges: [10.0, 539.17, 3000.0]
data:
- [3.91381, 5.07501e-03, 1.82357e-04, -3.25547e-07, 1.82313e-10, 1.54565e+04,
11.7174]
- [-2.77087, 0.0711256, -4.71867e-05, 1.48906e-08, -1.78985e-12, 1.59381e+04,
37.6194]
note: 'Thermo library: Lai_Hexylbenzene'
note: C=Cc1ccccc1
- name: C8H8-2
composition: {H: 8, C: 8}
thermo:
model: NASA7
temperature-ranges: [100.0, 943.83, 5000.0]
data:
- [1.43424, 0.0400234, 3.18175e-05, -7.23938e-08, 3.16521e-11, 3.88154e+04,
15.3798]
- [15.1295, 0.0231764, -6.87671e-06, 1.18076e-09, -8.50763e-14, 3.43954e+04,
-59.6201]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s2_4_6_ane) -
ring(Cyclohexane) - ring(Cyclobutane) + ring(1,3-Cyclohexadiene) + ring(Cyclobutene)
note: C1C=CC2CC=C2C=1
- name: C9H7-1
composition: {H: 7, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 971.96, 5000.0]
data:
- [1.08948, 0.0474571, 1.94087e-05, -6.02984e-08, 2.67239e-11, 6.44802e+04,
25.7305]
- [16.0466, 0.0259426, -9.18158e-06, 1.69557e-09, -1.23385e-13, 5.96813e+04,
-55.733]
note: |-
Thermo group additivity estimation: group(Cs-CbCtHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Ct-
CtCs) + group(Ct-CtH) + ring(Benzene) + radical(CbJ)
note: C#CCc1[c]cccc1
- name: C9H7-2
composition: {H: 7, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 990.41, 5000.0]
data:
- [0.750234, 0.0573932, -8.17614e-06, -3.21354e-08, 1.67434e-11, 6.29387e+04,
25.1901]
- [16.4875, 0.0261166, -9.69838e-06, 1.79888e-09, -1.29324e-13, 5.82381e+04,
-58.5744]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsCbH) +
group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Benzene) + radical(CbJ)
note: C=C=Cc1[c]cccc1
- name: C9H7-3
composition: {H: 7, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 993.91, 5000.0]
data:
- [1.47377, 0.0360438, 5.0324e-05, -8.7648e-08, 3.46372e-11, 4.54382e+04,
20.4091]
- [15.1223, 0.0290186, -1.13688e-05, 2.22458e-09, -1.65856e-13, 4.0359e+04,
-57.2567]
note: 'Thermo library: Lai_Hexylbenzene + radical(Cds_S)'
note: '[C]1=Cc2ccccc2C1'
- name: C9H8-1
composition: {H: 8, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 996.96, 5000.0]
data:
- [0.797115, 0.0537883, 1.10666e-05, -5.21325e-08, 2.32988e-11, 3.23069e+04,
23.8684]
- [16.5032, 0.0297702, -1.14713e-05, 2.17411e-09, -1.58005e-13, 2.72371e+04,
-61.5766]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsCbH) +
group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Benzene)
note: C=C=Cc1ccccc1
- name: C9H8-2
composition: {H: 8, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 980.1, 5000.0]
data:
- [1.13486, 0.0438739, 3.85555e-05, -8.01383e-08, 3.31961e-11, 3.38484e+04,
24.414]
- [16.0507, 0.0296148, -1.09646e-05, 2.0731e-09, -1.52251e-13, 2.86857e+04,
-58.6684]
note: |-
Thermo group additivity estimation: group(Cs-CbCtHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Ct-
CtCs) + group(Ct-CtH) + ring(Benzene)
note: C#CCc1ccccc1
- name: C9H8-3
composition: {H: 8, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 1069.32, 5000.0]
data:
- [1.28455181, 0.0434316674, 3.26912641e-05, -6.4420018e-08, 2.44275963e-11,
1.74884533e+04, 19.2598972]
- [16.0859107, 0.0319840859, -1.28595284e-05, 2.3887085e-09, -1.7188889e-13,
1.18119843e+04, -64.8812054]
note: 'Thermo library: Narayanaswamy'
note: C1=Cc2ccccc2C1
- name: C9H8-4
composition: {H: 8, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 959.53, 5000.0]
data:
- [1.14981, 0.0433554, 4.1393e-05, -8.55133e-08, 3.61334e-11, 2.98305e+04,
24.4024]
- [16.3071, 0.0279966, -9.36429e-06, 1.6993e-09, -1.23947e-13, 2.472e+04,
-59.5695]
note: |-
Thermo group additivity estimation: group(Cs-CtHHH) + group(Cb-Ct) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Ct-
CtCs) + group(Ct-CtCb) + ring(Benzene)
note: CC#Cc1ccccc1
- name: C9H8-5
composition: {H: 8, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 959.0, 5000.0]
data:
- [1.42157, 0.0293861, 9.10831e-05, -1.41808e-07, 5.67089e-11, 3.51706e+04,
21.4073]
- [19.2492, 0.023735, -7.54545e-06, 1.4628e-09, -1.15523e-13, 2.85918e+04,
-80.3272]
note: 'Thermo library: C10H11'
note: C1C=CC2C=CC=C2C=1
- name: C9H9-1
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 983.3, 5000.0]
data:
- [0.760186, 0.0516259, 2.8722e-05, -7.39519e-08, 3.16239e-11, 2.92915e+04,
25.2275]
- [17.5301, 0.0306783, -1.14347e-05, 2.16493e-09, -1.58848e-13, 2.37082e+04,
-67.016]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Allyl_P)
note: '[CH2]C=Cc1ccccc1'
- name: C9H9-2
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 970.69, 5000.0]
data:
- [1.26798, 0.0390195, 5.88203e-05, -1.01514e-07, 4.0793e-11, 4.42416e+04,
24.3604]
- [15.5203, 0.0324252, -1.15563e-05, 2.15353e-09, -1.57748e-13, 3.90184e+04,
-56.6269]
note: |-
Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + polycyclic(s2_4_6_ben) + radical(Isobutyl)
note: '[CH2]C1Cc2ccccc21'
- name: C9H9-3
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 1032.45, 5000.0]
data:
- [1.69282, 0.0338319, 5.5635e-05, -8.33801e-08, 3.03374e-11, 2.76302e+04,
21.5493]
- [10.47, 0.0419824, -1.74527e-05, 3.36113e-09, -2.42512e-13, 2.3571e+04,
-31.9567]
note: 'Thermo library: Lai_Hexylbenzene + radical(RCCJCC)'
note: '[CH]1Cc2ccccc2C1'
- name: C9H9-4
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [10.0, 450.29, 3000.0]
data:
- [3.93261, 4.13367e-03, 2.15054e-04, -3.85136e-07, 2.21506e-10, 2.23044e+04,
12.3971]
- [-5.31695, 0.0861841, -5.78892e-05, 1.83963e-08, -2.21985e-12, 2.31385e+04,
49.6539]
note: 'Thermo library: Lai_Hexylbenzene'
note: '[CH]1CCc2ccccc21'
- name: C9H9-5
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 980.35, 5000.0]
data:
- [1.07769, 0.0434634, 4.8679e-05, -9.19755e-08, 3.73849e-11, 4.36119e+04,
23.5425]
- [16.3419, 0.0321342, -1.19456e-05, 2.26511e-09, -1.66609e-13, 3.81706e+04,
-62.2834]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H)
+ group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) + radical(Cds_P)
note: '[CH]=CCc1ccccc1'
- name: C9H9-6
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 972.51, 5000.0]
data:
- [1.10563, 0.0435285, 4.61783e-05, -8.95119e-08, 3.68304e-11, 4.4524e+04,
24.1928]
- [16.0992, 0.0312925, -1.11954e-05, 2.08608e-09, -1.5259e-13, 3.927e+04,
-59.7435]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H)
+ group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) + radical(CbJ)
note: C=CCc1[c]cccc1
- name: C9H9-7
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 961.73, 5000.0]
data:
- [1.39727, 0.029226, 9.96952e-05, -1.50127e-07, 5.91645e-11, 4.54887e+04,
20.2331]
- [18.4151, 0.0288953, -9.66886e-06, 1.8522e-09, -1.42361e-13, 3.89574e+04,
-78.1422]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-
CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + polycyclic(s1_3_6_diene_1_4) +
radical(C=CCJC=C)
note: C=C1CC12C=C[CH]C=C2
- name: C9H9-8
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 974.37, 5000.0]
data:
- [0.388053, 0.0652601, -1.23786e-05, -3.19011e-08, 1.74683e-11, 2.99791e+04,
24.5136]
- [16.6537, 0.0314673, -1.11293e-05, 1.98355e-09, -1.39011e-13, 2.52437e+04,
-61.5705]
note: |-
Thermo group additivity estimation: group(Cs-CbHHH) + group(Cb-Cs) + group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cds-CdsCbH) + group(Cds-CdsHH) + ring(Benzene) + radical(Benzyl_P) + longDistanceInteraction_cyclic(o_Csj_C=C)
note: '[CH2]c1ccccc1C=C'
- name: C9H9-9
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 1010.85, 5000.0]
data:
- [0.49394, 0.0620069, -6.20624e-06, -3.49958e-08, 1.72601e-11, 4.04855e+04,
25.1011]
- [16.4918, 0.0325319, -1.2668e-05, 2.37304e-09, -1.69781e-13, 3.55228e+04,
-60.8011]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCbCs) + group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) + radical(Cds_P)
note: '[CH]=C(C)c1ccccc1'
- name: C9H9-10
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 1020.82, 5000.0]
data:
- [0.855707, 0.0583655, -1.14052e-05, -2.12584e-08, 1.10518e-11, 5.85149e+04,
21.5423]
- [12.1273, 0.0371822, -1.40505e-05, 2.52485e-09, -1.74193e-13, 5.50161e+04,
-38.9345]
note: |-
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s1_3_6_ane) -
ring(Cyclohexane) - ring(Cyclopropane) + ring(1,4-Cyclohexadiene) + ring(Cyclopropene) + radical(C=CCJC=C)
note: CC1=CC12C=C[CH]C=C2
- name: C9H9-11
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 950.08, 5000.0]
data:
- [1.4377, 0.0227245, 1.29224e-04, -1.88375e-07, 7.46397e-11, 2.60147e+04,
18.9899]
- [21.5269, 0.0233886, -6.40669e-06, 1.23272e-09, -1.02075e-13, 1.83502e+04,
-97.1472]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_5_6_triene_1_3_6) +
radical(Allyl_T)
note: C1C=CC2C=CC[C]2C=1
- name: C9H9-12
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 973.18, 5000.0]
data:
- [1.25136, 0.0354743, 7.71329e-05, -1.23936e-07, 4.90938e-11, 3.24407e+04,
22.5407]
- [17.5947, 0.0304902, -1.10419e-05, 2.13312e-09, -1.61061e-13, 2.63148e+04,
-70.9927]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-
Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_5_6_triene_0_3_7) +
radical(C=CCJC=C)
note: '[CH]1C=CC2CC=CC2=C1'
- name: C9H9-13
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 999.17, 5000.0]
data:
- [0.524454, 0.0620484, -8.66081e-06, -3.25303e-08, 1.66739e-11, 4.13974e+04,
25.7417]
- [16.2009, 0.0317691, -1.1962e-05, 2.20425e-09, -1.56597e-13, 3.66435e+04,
-57.9879]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCbCs) + group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) + radical(CbJ)
note: C=C(C)c1[c]cccc1
- name: C9H9-14
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 991.57, 5000.0]
data:
- [1.11647, 0.0445577, 4.05197e-05, -8.00996e-08, 3.23626e-11, 4.24956e+04,
22.7811]
- [14.9698, 0.034372, -1.32036e-05, 2.50038e-09, -1.8178e-13, 3.75017e+04,
-55.2645]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H)
+ group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) + radical(Cds_S)
note: C=[C]Cc1ccccc1
- name: C9H9-15
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 981.02, 5000.0]
data:
- [0.590911, 0.0557248, 1.98794e-05, -6.68001e-08, 2.96061e-11, 2.89883e+04,
23.9364]
- [18.2608, 0.0297847, -1.09556e-05, 2.06194e-09, -1.51033e-13, 2.33027e+04,
-72.2801]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCbCs) + group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) + radical(Allyl_P)
note: '[CH2]C(=C)c1ccccc1'
- name: C9H9-16
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 1039.47, 5000.0]
data:
- [0.694165, 0.0590765, -5.68727e-06, -3.02154e-08, 1.43085e-11, 3.96728e+04,
25.66]
- [14.5266, 0.0354392, -1.42797e-05, 2.6824e-09, -1.90411e-13, 3.51984e+04,
-49.2991]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Cds_S)
note: CC=[C]c1ccccc1
- name: C9H9-17
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 1039.47, 5000.0]
data:
- [0.694165, 0.0590765, -5.68727e-06, -3.02154e-08, 1.43085e-11, 3.96728e+04,
25.66]
- [14.5266, 0.0354392, -1.42797e-05, 2.6824e-09, -1.90411e-13, 3.51984e+04,
-49.2991]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Cds_S)
note: C[C]=Cc1ccccc1
- name: C9H9-18
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 952.42, 5000.0]
data:
- [1.36203, 0.0228543, 1.32836e-04, -1.94196e-07, 7.69647e-11, 2.54565e+04,
18.5152]
- [22.79, 0.0219395, -6.01806e-06, 1.19991e-09, -1.02029e-13, 1.73346e+04,
-105.028]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_5_6_triene_1_3_6) + radical
(cyclopentene-allyl)
note: '[CH]1C=CC2C=CC=CC12'
- name: C9H9-19
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 956.86, 5000.0]
data:
- [1.12958, 0.032696, 9.90179e-05, -1.56308e-07, 6.29502e-11, 4.112e+04,
21.6229]
- [21.54, 0.0239545, -7.32874e-06, 1.42774e-09, -1.14745e-13, 3.37082e+04,
-94.2648]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_5_6_triene_1_3_6) + radical
(cyclopentene-vinyl)
note: '[C]1=CC2C=CC=CC2C1'
- name: C9H9-20
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 956.86, 5000.0]
data:
- [1.12958, 0.032696, 9.90179e-05, -1.56308e-07, 6.29502e-11, 4.112e+04,
21.6229]
- [21.54, 0.0239545, -7.32874e-06, 1.42774e-09, -1.14745e-13, 3.37082e+04,
-94.2648]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_5_6_triene_1_3_6) + radical
(cyclopentene-vinyl)
note: '[C]1=CCC2C=CC=CC12'
- name: C9H9-21
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 948.8, 5000.0]
data:
- [0.794368, 0.0514527, 3.18439e-05, -8.01186e-08, 3.53027e-11, 4.92396e+04,
24.8343]
- [17.0429, 0.0303329, -9.67402e-06, 1.68619e-09, -1.20196e-13, 4.40236e+04,
-63.9405]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CtCsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + ring(1,4-Cyclohexadiene) + radical(C=CCJC=C)
note: C#CCC1C=C[CH]C=C1
- name: C9H9-22
composition: {H: 9, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 972.96, 5000.0]
data:
- [0.949987, 0.047397, 3.973e-05, -8.38881e-08, 3.50068e-11, 4.9719e+04,
25.5646]
- [16.2218, 0.0326962, -1.17368e-05, 2.17104e-09, -1.57528e-13, 4.44713e+04,
-59.3901]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(1,4-Cyclohexadiene) + radical(C=CCJC=C)
note: C=C=CC1C=C[CH]C=C1
- name: C9H10-1
composition: {H: 10, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 1005.87, 5000.0]
data:
- [0.742889, 0.0543149, 1.95428e-05, -5.98547e-08, 2.53325e-11, 1.10687e+04,
25.01]
- [15.4893, 0.0363118, -1.42117e-05, 2.68201e-09, -1.9306e-13, 6046.27,
-56.4385]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)
note: CC=Cc1ccccc1
- name: C9H10-2
composition: {H: 10, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 979.1, 5000.0]
data:
- [1.152, 0.0399332, 6.53685e-05, -1.09409e-07, 4.33275e-11, 1.38921e+04,
22.8727]
- [16.0992, 0.0349716, -1.29824e-05, 2.46455e-09, -1.81534e-13, 8276.03,
-62.6561]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H)
+ group(Cb-H) + group(Cds-CdsHH) + ring(Benzene)
note: C=CCc1ccccc1
- name: C9H10-3
composition: {H: 10, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 1004.04, 5000.0]
data:
- [0.572393, 0.0584298, 1.06361e-05, -5.26072e-08, 2.32678e-11, 1.07655e+04,
24.4163]
- [16.2178, 0.0354212, -1.37342e-05, 2.57934e-09, -1.8527e-13, 5641.82,
-60.997]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCbCs) + group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene)
note: C=C(C)c1ccccc1
- name: C9H10-4
composition: {H: 10, C: 9}
thermo:
model: NASA7
temperature-ranges: [10.0, 594.81, 3000.0]
data:
- [4.05393, -5.90968e-03, 2.56082e-04, -4.22713e-07, 2.21322e-10, 4179.59,
11.8847]
- [-4.42857, 0.0838269, -5.2664e-05, 1.57377e-08, -1.79928e-12, 4610.35,
43.5396]
note: 'Thermo library: Lai_Hexylbenzene'
note: c1ccc2CCCc2c1
- name: C9H10-5
composition: {H: 10, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 985.11, 5000.0]
data:
- [1.24669, 0.0373601, 7.12884e-05, -1.14037e-07, 4.44355e-11, 1.95784e+04,
21.9629]
- [15.8155, 0.0356574, -1.36023e-05, 2.61645e-09, -1.93586e-13, 1.39202e+04,
-62.2541]
note: |-
Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + polycyclic(s2_4_6_ben)
note: CC1Cc2ccccc21
- name: C9H11-1
composition: {H: 11, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 978.31, 5000.0]
data:
- [0.727752, 0.052013, 3.93677e-05, -8.44152e-08, 3.49798e-11, 2.81222e+04,
26.2594]
- [15.904, 0.0384004, -1.40297e-05, 2.58323e-09, -1.85362e-13, 2.28348e+04,
-58.4713]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-
CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(1,4-Cyclohexadiene) +
radical(C=CCJC=C)
note: C=C(C)C1C=C[CH]C=C1
- name: C9H11-2
composition: {H: 11, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 1439.02, 5000.0]
data:
- [0.389635, 0.0700361, -3.415e-05, 4.75421e-09, 5.90205e-13, 2.83952e+04,
26.6807]
- [15.4744, 0.0409846, -1.72926e-05, 3.16416e-09, -2.14092e-13, 2.27203e+04,
-56.2184]
note: 'Thermo library: Lai_Hexylbenzene + radical(CbJ)'
note: CCCc1[c]cccc1
- name: C9H11-3
composition: {H: 11, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 1002.83, 5000.0]
data:
- [0.546291, 0.0592462, 1.35294e-05, -5.48952e-08, 2.38111e-11, 1.34518e+04,
23.1239]
- [15.1935, 0.039644, -1.52182e-05, 2.81884e-09, -2.00203e-13, 8562.0,
-57.3149]
note: |-
Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Benzyl_T)
note: C[C](C)c1ccccc1
- name: C9H11-4
composition: {H: 11, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 985.06, 5000.0]
data:
- [1.3492, 0.0343696, 8.49465e-05, -1.26522e-07, 4.82497e-11, 3.581e+04,
20.7828]
- [14.492, 0.0406696, -1.55069e-05, 2.95412e-09, -2.16532e-13, 3.03258e+04,
-57.1198]
note: |-
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_6_diene_1_3) + radical(Allyl_T)
note: CC1CC2C=CC=C[C]12
- name: C9H11-5
composition: {H: 11, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 1571.13, 5000.0]
data:
- [0.857464, 0.0639091, -2.43722e-05, -1.06008e-10, 1.27278e-12, 2.1129e+04,
26.5923]
- [14.6549, 0.043384, -1.87176e-05, 3.4103e-09, -2.28053e-13, 1.49913e+04,
-51.9416]
note: 'Thermo library: Lai_Hexylbenzene + radical(RCCJC)'
note: C[CH]Cc1ccccc1
- name: C9H11-6
composition: {H: 11, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 967.71, 5000.0]
data:
- [1.13453, 0.0361125, 9.12476e-05, -1.41022e-07, 5.54303e-11, 3.03589e+04,
20.7269]
- [17.4746, 0.0358494, -1.26293e-05, 2.38335e-09, -1.77508e-13, 2.40463e+04,
-73.8444]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group
(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s1_3_6_diene_1_4) + radical(C=CCJC=C)
note: CC1CC12C=C[CH]C=C2
- name: C9H11-7
composition: {H: 11, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 973.99, 5000.0]
data:
- [0.67526, 0.0532655, 3.45803e-05, -8.09408e-08, 3.42616e-11, 2.22454e+04,
29.3891]
- [16.6703, 0.0358122, -1.28264e-05, 2.35437e-09, -1.69465e-13, 1.68416e+04,
-59.1014]
note: |-
Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Isobutyl)
note: '[CH2]C(C)c1ccccc1'
- name: C9H11-8
composition: {H: 11, C: 9}
thermo:
model: NASA7
temperature-ranges: [10.0, 577.9, 3000.0]
data:
- [4.00206, -2.1151e-03, 2.60755e-04, -4.42515e-07, 2.37477e-10, 1.98721e+04,
13.1337]
- [-4.52455, 0.0883507, -5.56849e-05, 1.6696e-08, -1.91438e-12, 2.03325e+04,
45.0506]
note: 'Thermo library: Lai_Hexylbenzene'
note: '[CH]1C=CC=C2CCCC12'
- name: C9H11-9
composition: {H: 11, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 1324.56, 5000.0]
data:
- [0.517379, 0.0667166, -2.40519e-05, -4.40431e-09, 3.23071e-12, 2.2444e+04,
27.5435]
- [14.0279, 0.044202, -1.92629e-05, 3.60767e-09, -2.48627e-13, 1.72608e+04,
-47.4899]
note: 'Thermo library: Lai_Hexylbenzene + radical(RCCJ)'
note: '[CH2]CCc1ccccc1'
- name: C9H11-10
composition: {H: 11, C: 9}
thermo:
model: NASA7
temperature-ranges: [10.0, 414.99, 3000.0]
data:
- [3.89471, 7.23012e-03, 2.75615e-04, -5.94663e-07, 4.15797e-10, 1.61883e+04,
15.1717]
- [-2.59425, 0.0839895, -5.32106e-05, 1.61177e-08, -1.87171e-12, 1.66045e+04,
39.2955]
note: 'Thermo library: Lai_Hexylbenzene'
note: CC[CH]c1ccccc1
- name: C9H11-11
composition: {H: 11, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 959.21, 5000.0]
data:
- [0.922559, 0.0403541, 8.38562e-05, -1.38052e-07, 5.5719e-11, 2.88943e+04,
29.7834]
- [19.2129, 0.0324567, -1.07181e-05, 1.9926e-09, -1.49533e-13, 2.22398e+04,
-74.0919]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-
CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(1,4-Cyclohexadiene) +
radical(C=CCJC=C)
note: C=CCC1=C[CH]C=CC1
- name: C9H11-12
composition: {H: 11, C: 9}
thermo:
model: NASA7
temperature-ranges: [100.0, 996.37, 5000.0]
data:
- [-0.531536, 0.0835297, -3.64316e-05, -1.6843e-08, 1.3523e-11, 4.68917e+04,
16.2536]
- [21.1076, 0.0319045, -1.17744e-05, 2.1629e-09, -1.54108e-13, 4.083e+04,
-96.8438]
note: |-
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclononane) + radical(Cds_S)
note: '[C]1=CC=CC=CCCC1'
- name: C10H6-1
composition: {H: 6, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1241.25, 5000.0]
data:
- [0.710798, 0.0626153, -3.60152e-05, 6.47446e-09, 6.90113e-13, 7.01992e+04,
20.3586]
- [14.5678, 0.030765, -1.29991e-05, 2.42346e-09, -1.67834e-13, 6.57728e+04,
-53.4616]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-Ct) + group(Cb-H) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cds-CdsCtH) + group(Ct-CtCb) + group(Ct-Ct(Cds-Cds)) + Estimated bicyclic component: polycyclic(s2_6_6_ben) - ring(Benzene) - ring(Cyclohexane)
+ ring(Benzene) + ring(cyclohex_1_yne_3_ene)
note: C1#Cc2ccccc2C=C1
- name: C10H6-2
composition: {H: 6, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1436.94, 5000.0]
data:
- [0.657105, 0.0668501, -4.98699e-05, 1.97757e-08, -3.22009e-12, 7.90757e+04,
19.6382]
- [13.8007, 0.0302623, -1.16764e-05, 2.05579e-09, -1.37162e-13, 7.52984e+04,
-48.5367]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-
CdsCbH) + group(Cds-CdsCbH) + group(Cdd-CdsCds) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s2_6_6_ben) - ring(Benzene) -
ring(Cyclohexane) + ring(Benzene) + ring(123cyclohexatriene)
note: C1=C=Cc2ccccc2C=1
- name: C10H6-3
composition: {H: 6, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 988.2, 5000.0]
data:
- [0.204517, 0.0674485, -2.10355e-05, -2.725e-08, 1.66298e-11, 6.1477e+04,
25.8723]
- [20.2779, 0.0226711, -8.43263e-06, 1.59842e-09, -1.17604e-13, 5.57287e+04,
-79.7428]
note: |-
Thermo group additivity estimation: group(Cb-Ct) + group(Cb-Ct) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Ct-CtCb) + group(Ct-
CtCb) + group(Ct-CtH) + group(Ct-CtH) + ring(Benzene)
note: C#Cc1ccccc1C#C
- name: C10H6-4
composition: {H: 6, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1258.54, 5000.0]
data:
- [1.42145, 0.0487154, -8.95924e-06, -1.16909e-08, 4.86417e-12, 7.88193e+04,
16.2607]
- [10.1562, 0.0380186, -1.65488e-05, 3.10288e-09, -2.14572e-13, 7.52692e+04,
-33.2569]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)Ct) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCtH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-Ct(Cds-
Cds)) + Estimated bicyclic component: polycyclic(s2_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(o_benzyne) + ring(Cyclopentadiene)
note: C=C1C=CC2C=CC#CC=21
- name: C10H6-5
composition: {H: 6, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1371.91, 5000.0]
data:
- [0.813216, 0.0609271, -2.566e-05, -2.30094e-09, 2.59259e-12, 8.03155e+04,
17.2874]
- [16.395, 0.0341453, -1.67681e-05, 3.28662e-09, -2.31214e-13, 7.42851e+04,
-69.2092]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-Ct) + group(Cds-CdsCbCt) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cds-CdsHH) + group(Ct-CtCb) + group(Ct-Ct(Cds-Cds)) + Estimated bicyclic component: polycyclic(s2_5_6_ben) - ring(Benzene) - ring(Cyclopentane)
+ ring(Benzene) + ring(Cyclopentyne)
note: C=C1C#Cc2ccccc21
- name: C10H7-1
composition: {H: 7, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 979.96, 5000.0]
data:
- [0.542312, 0.0539751, 2.77168e-05, -7.88202e-08, 3.45963e-11, 5.4088e+04,
24.9382]
- [20.7711, 0.0247345, -9.15456e-06, 1.79552e-09, -1.36678e-13, 4.75626e+04,
-85.3094]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-(Cds-Cds)) + group(Cds-Cds(Cds-Cds)Cb) + group(Cb-H) + group(Cb-H) + group(Cds-
CdsCbH) + group(Cds-Cds(Cds-Cds)H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + polycyclic(s2_5_6_indene) + radical(Cds_P)
note: '[CH]=C1C=Cc2ccccc21'
- name: C10H7-2
composition: {H: 7, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 981.12, 5000.0]
data:
- [0.529159, 0.0571057, 1.48747e-05, -6.27664e-08, 2.84907e-11, 4.83007e+04,
24.1787]
- [19.0223, 0.0275997, -1.01751e-05, 1.92895e-09, -1.42293e-13, 4.24632e+04,
-75.9436]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-(Cds-Cds)) + group(Cds-Cds(Cds-Cds)Cb) + group(Cb-H) + group(Cb-H) + group(Cds-
CdsCbH) + group(Cds-Cds(Cds-Cds)H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + polycyclic(s2_5_6_indene) + radical(C=CJC=C)
note: C=C1[C]=Cc2ccccc21
- name: C10H7-3
composition: {H: 7, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 972.48, 5000.0]
data:
- [0.57023, 0.0540404, 2.52159e-05, -7.63568e-08, 3.40422e-11, 5.5e+04,
24.2023]
- [20.5287, 0.0238922, -8.40398e-06, 1.61641e-09, -1.22653e-13, 4.86619e+04,
-84.1577]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-(Cds-Cds)) + group(Cds-Cds(Cds-Cds)Cb) + group(Cb-H) + group(Cds-CdsCbH) + group
(Cds-Cds(Cds-Cds)H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + polycyclic(s2_5_6_indene) + radical(CbJ)
note: C=C1C=Cc2ccc[c]c21
- name: C10H7-4
composition: {H: 7, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 978.12, 5000.0]
data:
- [1.15675, 0.040466, 5.36713e-05, -9.83341e-08, 4.00097e-11, 4.58573e+04,
21.8954]
- [17.5717, 0.0276982, -1.0114e-05, 1.961e-09, -1.47913e-13, 4.00457e+04,
-70.2268]
note: 'Thermo library: Lai_Hexylbenzene + radical(CbJ)'
note: '[c]1ccc2ccccc2c1'
- name: C10H7-5
composition: {H: 7, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 978.12, 5000.0]
data:
- [1.15675, 0.040466, 5.36713e-05, -9.83341e-08, 4.00097e-11, 4.58573e+04,
21.8954]
- [17.5717, 0.0276982, -1.0114e-05, 1.961e-09, -1.47913e-13, 4.00457e+04,
-70.2268]
note: 'Thermo library: Lai_Hexylbenzene + radical(CbJ)'
note: '[c]1cccc2ccccc12'
- name: C10H7-6
composition: {H: 7, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1020.3, 5000.0]
data:
- [-0.0127414, 0.074133, -3.69742e-05, -8.82924e-09, 9.38396e-12, 7.16872e+04,
28.5094]
- [19.4583, 0.027002, -1.06182e-05, 2.00286e-09, -1.43978e-13, 6.61939e+04,
-73.2672]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-Ct) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsCbH) +
group(Cds-CdsHH) + group(Ct-CtCb) + group(Ct-CtH) + ring(Benzene) + radical(Cds_P)
note: '[CH]=Cc1ccccc1C#C'
- name: C10H8-1
composition: {H: 8, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1060.19, 5000.0]
data:
- [0.989953217, 0.0486045405, 3.1821666e-05, -6.77312467e-08, 2.62067426e-11,
1.54618657e+04, 19.3261863]
- [17.2279664, 0.0341067268, -1.3834292e-05, 2.58608561e-09, -1.86106771e-13,
9390.51651, -72.3572716]
note: 'Thermo library: Narayanaswamy'
note: c1ccc2ccccc2c1
- name: C10H8-2
composition: {H: 8, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 986.03, 5000.0]
data:
- [0.264537, 0.0625435, 7.69778e-06, -5.79405e-08, 2.71191e-11, 4.29102e+04,
26.4494]
- [20.1085, 0.0283103, -1.06085e-05, 2.02336e-09, -1.49372e-13, 3.67477e+04,
-80.4126]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + ring(Benzene)
note: C#CC=Cc1ccccc1
- name: C10H8-3
composition: {H: 8, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 973.0, 5000.0]
data:
- [0.221388, 0.0669287, -8.63447e-06, -3.96352e-08, 2.08585e-11, 6.2482e+04,
29.2945]
- [18.3869, 0.0302601, -1.07025e-05, 1.93091e-09, -1.37276e-13, 5.71477e+04,
-67.0922]
note: |-
Thermo group additivity estimation: group(Cs-CbHHH) + group(Cs-CtHHH) + group(Cb-Cs) + group(Cb-Ct) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Ct-CtCs) + group(Ct-CtCb) + ring(Benzene) + radical(Benzyl_P) + radical(Propargyl)
note: '[CH2]C#Cc1ccccc1[CH2]'
- name: C10H8-4
composition: {H: 8, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 978.79, 5000.0]
data:
- [0.616653, 0.0504446, 4.44077e-05, -9.62559e-08, 4.05399e-11, 2.43682e+04,
23.5752]
- [20.5283, 0.027572, -1.01914e-05, 1.99497e-09, -1.51604e-13, 1.76681e+04,
-86.375]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-(Cds-Cds)) + group(Cds-Cds(Cds-Cds)Cb) + group(Cb-H) + group(Cb-H) + group(Cds-
CdsCbH) + group(Cds-Cds(Cds-Cds)H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + polycyclic(s2_5_6_indene)
note: C=C1C=Cc2ccccc21
- name: C10H8-5
composition: {H: 8, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1010.5, 5000.0]
data:
- [0.0683715, 0.0705256, -2.00322e-05, -2.65588e-08, 1.54364e-11, 4.19672e+04,
27.815]
- [19.1653, 0.0299227, -1.17022e-05, 2.2133e-09, -1.59806e-13, 3.63212e+04,
-73.3557]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-Ct) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsCbH) +
group(Cds-CdsHH) + group(Ct-CtCb) + group(Ct-CtH) + ring(Benzene)
note: C#Cc1ccccc1C=C
- name: C10H8-6
composition: {H: 8, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 956.02, 5000.0]
data:
- [0.968717, 0.0384146, 8.25263e-05, -1.39015e-07, 5.68973e-11, 3.83511e+04,
18.9205]
- [21.0902, 0.0250894, -7.75147e-06, 1.47197e-09, -1.15377e-13, 3.12655e+04,
-94.1856]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group
(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-CdsHH) + polycyclic(s2_5_6_tetraene_1_3_5_8)
note: C=C1C=C2C=CC=CC2=C1
- name: C10H8-7
composition: {H: 8, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 999.48, 5000.0]
data:
- [0.0850187, 0.0694083, -1.40185e-05, -3.38239e-08, 1.82666e-11, 6.52104e+04,
25.5923]
- [19.3085, 0.0301023, -1.14997e-05, 2.16278e-09, -1.56365e-13, 5.94883e+04,
-76.5417]
note: |-
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Cdd-CdsCds) +
ring(oxylene)
note: C=C=C1C=CC=CC1=C=C
- name: C10H8-8
composition: {H: 8, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 988.0, 5000.0]
data:
- [0.591787, 0.0567506, 1.52452e-05, -6.02172e-08, 2.68141e-11, 4.27061e+04,
24.8948]
- [17.4824, 0.0314795, -1.18411e-05, 2.22521e-09, -1.61602e-13, 3.72643e+04,
-67.0372]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cds-CdsCbCt) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + ring(Benzene)
note: C#CC(=C)c1ccccc1
- name: C10H8-9
composition: {H: 8, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 973.01, 5000.0]
data:
- [0.681065, 0.0488493, 4.82197e-05, -1.0042e-07, 4.22251e-11, 4.17144e+04,
28.1925]
- [20.364, 0.0271917, -9.74599e-06, 1.88738e-09, -1.43395e-13, 3.5079e+04,
-80.6422]
note: |-
Thermo group additivity estimation: group(Cb-Ct) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsCtH) + group
(Cds-CdsHH) + group(Ct-CtCb) + group(Ct-Ct(Cds-Cds)) + ring(Benzene)
note: C=CC#Cc1ccccc1
- name: C10H8-10
composition: {H: 8, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1025.27, 5000.0]
data:
- [0.157284, 0.069369, -1.96806e-05, -2.40197e-08, 1.38054e-11, 4.92361e+04,
27.0259]
- [17.9908, 0.0322537, -1.28708e-05, 2.43231e-09, -1.74367e-13, 4.38731e+04,
-67.7759]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsCbH) +
group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Cdd-CdsCds) + ring(Benzene)
note: C=C=C=Cc1ccccc1
- name: C10H8-11
composition: {H: 8, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1009.67, 2500.0]
data:
- [-4.00108, 0.08764, -5.25609e-05, 4.51992e-09, 4.55615e-12, 4.02821e+04,
41.8201]
- [7.00721, 0.0612525, -3.89469e-05, 1.24261e-08, -1.58478e-12, 3.71812e+04,
-15.7421]
note: 'Thermo library: C10H9'
note: C1C=CC(C=1)=C1C=CC=C1
- name: C10H8-12
composition: {H: 8, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 996.75, 2500.0]
data:
- [-3.4116, 0.0796173, -3.55246e-05, -9.35722e-09, 8.60825e-12, 2.96819e+04,
39.0186]
- [4.29075, 0.066728, -4.32466e-05, 1.3946e-08, -1.78601e-12, 2.72513e+04,
-2.60617]
note: 'Thermo library: C10H9'
note: C1=CC=C2C=CC=C2C=C1
- name: C10H9-1
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 980.27, 5000.0]
data:
- [0.402508, 0.0575206, 2.84695e-05, -7.92621e-08, 3.44289e-11, 5.54273e+04,
27.3412]
- [19.4782, 0.0317267, -1.16987e-05, 2.21618e-09, -1.63316e-13, 4.91869e+04,
-77.0621]
note: 'Thermo library: naphthalene_H'
note: '[CH]=CC=Cc1ccccc1'
- name: C10H9-2
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 963.62, 5000.0]
data:
- [1.20375, 0.0300676, 1.10764e-04, -1.66475e-07, 6.56182e-11, 4.88577e+04,
24.5002]
- [20.6864, 0.0282579, -9.49126e-06, 1.8682e-09, -1.46928e-13, 4.14322e+04,
-87.8171]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + ring(Cyclobutene) + radical(cyclobutene-allyl)
note: '[CH]1C=CC1c1ccccc1'
- name: C10H9-3
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 964.19, 5000.0]
data:
- [0.881163, 0.0398412, 8.41868e-05, -1.40181e-07, 5.6708e-11, 3.85583e+04,
23.9821]
- [20.9797, 0.028266, -9.51237e-06, 1.84122e-09, -1.42538e-13, 3.13448e+04,
-89.5572]
note: 'Thermo library: naphthalene_H'
note: '[CH]1C=CC=C2C=CC=CC12'
- name: C10H9-4
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1044.33, 5000.0]
data:
- [0.574985, 0.0583863, 1.098e-05, -4.9582e-08, 2.08556e-11, 2.62975e+04,
23.8005]
- [15.7639, 0.0387656, -1.62171e-05, 3.1317e-09, -2.26197e-13, 2.10225e+04,
-60.2025]
note: 'Thermo library: Lai_Hexylbenzene + radical(Indenyl)'
note: CC1=C[CH]c2ccccc21
- name: C10H9-5
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1040.89, 5000.0]
data:
- [-0.257127, 0.0793669, -3.96254e-05, -6.4629e-09, 8.19149e-12, 5.30587e+04,
29.2212]
- [19.1547, 0.0328533, -1.3066e-05, 2.44643e-09, -1.73744e-13, 4.74962e+04,
-72.5158]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-
CdsCbH) + group(Cds-CdsCbH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(Benzene) + radical(Cds_P) + longDistanceInteraction_cyclic(o_C=Cj_C=C)
note: '[CH]=Cc1ccccc1C=C'
- name: C10H9-6
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1091.62, 5000.0]
data:
- [0.92699, 0.0517916, 2.15058e-05, -5.26268e-08, 1.98297e-11, 4.07442e+04,
22.5512]
- [13.1337, 0.0443982, -1.96376e-05, 3.83117e-09, -2.75495e-13, 3.58547e+04,
-47.5982]
note: 'Thermo library: Lai_Hexylbenzene + radical(Cds_S)'
note: '[C]1=Cc2ccccc2CC1'
- name: C10H9-7
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 995.7, 5000.0]
data:
- [-0.164078, 0.0776424, -3.29582e-05, -1.45046e-08, 1.16998e-11, 4.61487e+04,
27.1274]
- [18.2626, 0.0338285, -1.24654e-05, 2.24686e-09, -1.5713e-13, 4.09816e+04,
-69.2113]
note: |-
Thermo group additivity estimation: group(Cs-CbHHH) + group(Cb-Cs) + group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cds-CdsCbH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Benzene) + radical(Benzyl_P)
note: '[CH2]c1ccccc1C=C=C'
- name: C10H9-8
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1063.96, 5000.0]
data:
- [1.29087, 0.0415672, 4.83106e-05, -7.84673e-08, 2.83725e-11, 5.04469e+04,
21.6198]
- [12.1983, 0.0453295, -2.01103e-05, 3.95283e-09, -2.86583e-13, 4.5592e+04,
-43.5864]
note: |-
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cb-Cs) + group(Cb-Cs) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + polycyclic(s2_5_6_ben) + polycyclic(s2_3_5_ane) - ring(Cyclopentane) + radical(cyclopropane)
note: '[CH]1C2Cc3ccccc3C12'
- name: C10H9-9
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1146.33, 5000.0]
data:
- [1.20919, 0.0482919, 2.08021e-05, -4.54001e-08, 1.59467e-11, 4.55754e+04,
21.4028]
- [10.6423, 0.0480764, -2.17052e-05, 4.20558e-09, -2.98779e-13, 4.12642e+04,
-34.7662]
note: |-
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cb-Cs) + group(Cb-Cs) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + polycyclic(s2_5_6_ben) + polycyclic(s2_3_5_ane) - ring(Cyclopentane) + radical(Tertalkyl)
note: c1ccc2c(c1)C[C]1CC12
- name: C10H9-10
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1021.1, 5000.0]
data:
- [0.646544, 0.0542684, 2.7856e-05, -6.94432e-08, 2.83224e-11, 2.9657e+04,
23.4942]
- [16.5826, 0.0378363, -1.55721e-05, 3.02469e-09, -2.20876e-13, 2.40047e+04,
-65.4623]
note: 'Thermo library: Lai_Hexylbenzene + radical(Allyl_P)'
note: '[CH2]C1=CCc2ccccc21'
- name: C10H9-11
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1041.37, 5000.0]
data:
- [1.17638, 0.041827, 5.53575e-05, -8.99229e-08, 3.32874e-11, 2.91056e+04,
20.0712]
- [13.828, 0.0432789, -1.88236e-05, 3.7173e-09, -2.72024e-13, 2.37569e+04,
-54.5078]
note: 'Thermo library: Lai_Hexylbenzene + radical(Allyl_S)'
note: '[CH]1C=Cc2ccccc2C1'
- name: C10H9-12
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1030.04, 5000.0]
data:
- [0.890532, 0.0499773, 3.47363e-05, -7.17478e-08, 2.80147e-11, 4.01848e+04,
17.1328]
- [14.2301, 0.0420078, -1.74891e-05, 3.36622e-09, -2.43049e-13, 3.51114e+04,
-58.9052]
note: |-
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cb-Cs) + group(Cb-Cs) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + polycyclic(s2_5_6_ben) + polycyclic(s2_3_5_ane) - ring(Cyclopentane) + radical(Benzyl_S)
note: '[CH]1c2ccccc2C2CC12'
- name: C10H9-13
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [10.0, 545.01, 3000.0]
data:
- [3.89212, 6.31001e-03, 2.27169e-04, -4.02625e-07, 2.23242e-10, 2.61403e+04,
12.7799]
- [-4.70453, 0.0901466, -6.06608e-05, 1.92886e-08, -2.32777e-12, 2.67693e+04,
46.2097]
note: 'Thermo library: Lai_Hexylbenzene'
note: '[CH]1CC=Cc2ccccc21'
- name: C10H9-14
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 988.2, 5000.0]
data:
- [0.56639, 0.0572161, 2.15036e-05, -6.58182e-08, 2.83784e-11, 3.36126e+04,
19.9798]
- [16.2811, 0.037072, -1.38968e-05, 2.57412e-09, -1.84342e-13, 2.83844e+04,
-66.3865]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CbCsHH) + group(Cb-Cs) + group(Cds-CdsCbCs) + group(Cb-(Cds-Cds)) + group(Cb-H)
+ group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + polycyclic(s2_5_6_ben) + radical(Benzyl_S)
note: C=C1C[CH]c2ccccc21
- name: C10H9-15
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1115.22, 5000.0]
data:
- [-0.153756, 0.0787443, -4.52884e-05, 4.63761e-09, 3.06674e-12, 5.1063e+04,
29.1588]
- [17.6218, 0.0354451, -1.45648e-05, 2.71963e-09, -1.90523e-13, 4.58262e+04,
-64.2397]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cds-CdsCbH) + group(Cb-H) +
group(Cb-H) + group(Cds-CdsCbH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(Benzene) + radical(Cds_S)
note: C=[C]c1ccccc1C=C
- name: C10H9-16
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 965.94, 5000.0]
data:
- [1.67579, 0.0363837, 4.76462e-05, -7.90475e-08, 3.10248e-11, 6.30273e+04,
19.009]
- [9.68947, 0.0396105, -1.39083e-05, 2.46097e-09, -1.71187e-13, 5.97805e+04,
-28.1675]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)(Cds-
Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + Estimated bicyclic component: polycyclic(s2_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) +
ring(1,3-Cyclohexadiene) + radical(Cds_S)
note: '[C]1CCC=C2C=CC=CC=12'
- name: C10H9-17
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 996.8, 5000.0]
data:
- [0.918446, 0.0447703, 5.72843e-05, -1.01735e-07, 4.02047e-11, 2.69271e+04,
23.4451]
- [17.0664, 0.0361978, -1.44256e-05, 2.81193e-09, -2.08243e-13, 2.09144e+04,
-68.4191]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cb-Cs) + group(Cb-(Cds-Cds)) + group
(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + polycyclic(s2_5_6_indene) + radical(Indenyl)
note: CC1[CH]c2ccccc2C=1
- name: C10H9-18
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 967.42, 5000.0]
data:
- [0.463677, 0.0578141, 2.39616e-05, -7.39338e-08, 3.28718e-11, 4.98439e+04,
23.8925]
- [18.4579, 0.0319086, -1.1064e-05, 2.01922e-09, -1.46181e-13, 4.40929e+04,
-74.0522]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)(Cds-
Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + polycyclic(s2_5_6_tetraene_1_3_5_8) + radical(Isobutyl)
note: '[CH2]C1C=C2C=CC=CC2=C1'
- name: C10H9-19
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 987.18, 5000.0]
data:
- [0.982608, 0.0407215, 7.40136e-05, -1.21562e-07, 4.77316e-11, 3.02869e+04,
23.8597]
- [18.0264, 0.0350389, -1.36526e-05, 2.67542e-09, -2.00521e-13, 2.38336e+04,
-73.7883]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cb-Cs) + group(Cb-(Cds-Cds)) + group
(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + polycyclic(s2_5_6_indene) + radical(Allyl_P)
note: '[CH2]C1=Cc2ccccc2C1'
- name: C10H9-20
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1022.59, 5000.0]
data:
- [0.677244, 0.0555868, 1.93181e-05, -5.87234e-08, 2.43876e-11, 3.76789e+04,
25.5833]
- [15.4029, 0.0386933, -1.56145e-05, 2.98009e-09, -2.14876e-13, 3.25389e+04,
-56.1955]
note: 'Thermo library: Lai_Hexylbenzene + radical(Isobutyl)'
note: '[CH2]C1C=Cc2ccccc21'
- name: C10H9-21
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 993.33, 5000.0]
data:
- [0.366785, 0.0624191, 7.77593e-06, -5.30369e-08, 2.4195e-11, 4.71673e+04,
25.7284]
- [17.1381, 0.0356561, -1.33792e-05, 2.48284e-09, -1.77863e-13, 4.18238e+04,
-65.1966]
note: 'Thermo library: C10H11 + radical(C=CJC=C)'
note: C=[C]C=Cc1ccccc1
- name: C10H9-22
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 962.3, 5000.0]
data:
- [0.259712, 0.0666646, -6.65371e-06, -4.12998e-08, 2.15582e-11, 6.92768e+04,
25.0469]
- [17.5566, 0.032071, -1.08795e-05, 1.91278e-09, -1.34059e-13, 6.42206e+04,
-66.7103]
note: |-
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component:
polycyclic(s1_3_6_ane) - ring(Cyclohexane) - ring(Cyclopropane) + ring(1,4-Cyclohexadiene) + ring(Cyclopropene) + radical(C=CCJC=C)
note: C=CC1=CC12C=C[CH]C=C2
- name: C10H9-23
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 976.91, 5000.0]
data:
- [0.615167, 0.0536901, 3.48136e-05, -8.26518e-08, 3.50702e-11, 4.86268e+04,
23.4109]
- [17.6852, 0.0341221, -1.2415e-05, 2.31234e-09, -1.68209e-13, 4.28902e+04,
-70.8344]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbCsH) + group(Cs-CbCsHH) + group(Cb-Cs) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + polycyclic(s2_4_6_ben) + radical(Benzyl_S)
note: C=CC1[CH]c2ccccc21
- name: C10H9-24
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 970.3, 5000.0]
data:
- [-4.46221e-03, 0.0742832, -2.53587e-05, -2.23761e-08, 1.48547e-11,
4.76365e+04, 26.6027]
- [17.5451, 0.0337236, -1.17978e-05, 2.07015e-09, -1.43246e-13, 4.27345e+04,
-65.2454]
note: |-
Thermo group additivity estimation: group(Cs-CbCsHH) + group(Cs-CtCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Ct-CtCs) + group(Ct-CtH) + ring(Benzene) + radical(Benzyl_S)
note: C#CC[CH]c1ccccc1
- name: C10H9-25
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 967.79, 5000.0]
data:
- [0.575933, 0.0497947, 5.4217e-05, -1.09364e-07, 4.59496e-11, 6.39125e+04,
27.8322]
- [21.0629, 0.0280664, -9.66913e-06, 1.85213e-09, -1.40924e-13, 5.69993e+04,
-85.5644]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cb-Cs) + group(Cb-H) + group(Cb-H)
+ group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) + ring(Methylene_cyclopropane) + radical(Cds_P)
note: '[CH]=C1CC1c1ccccc1'
- name: C10H9-26
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 950.14, 5000.0]
data:
- [0.295143, 0.063981, 5.53132e-06, -5.67778e-08, 2.78133e-11, 5.43559e+04,
31.1231]
- [18.426, 0.0306948, -9.87136e-06, 1.70778e-09, -1.20276e-13, 4.89676e+04,
-65.6447]
note: |-
Thermo group additivity estimation: group(Cs-CbCtCsH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Ct-CtCs) + group(Ct-CtH) + ring(Benzene) + radical(Isobutyl)
note: C#CC([CH2])c1ccccc1
- name: C10H9-27
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 981.53, 5000.0]
data:
- [0.411397, 0.0593144, 1.82413e-05, -6.67634e-08, 2.97913e-11, 5.38664e+04,
27.8186]
- [18.6143, 0.0319988, -1.16366e-05, 2.17694e-09, -1.58769e-13, 4.80356e+04,
-71.1605]
note: 'Thermo library: C10H11 + radical(CbJ)'
note: C=CC=Cc1[c]cccc1
- name: C10H9-28
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 975.47, 5000.0]
data:
- [0.164507, 0.0691971, -1.42022e-05, -3.30268e-08, 1.83238e-11, 6.13701e+04,
30.7216]
- [17.781, 0.0321598, -1.13781e-05, 2.03648e-09, -1.43327e-13, 5.62585e+04,
-62.4144]
note: |-
Thermo group additivity estimation: group(Cs-CbCsHH) + group(Cs-CtCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Ct-CtCs) + group(Ct-CtH) + ring(Benzene) + radical(CbJ)
note: C#CCCc1[c]cccc1
- name: C10H9-29
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 993.33, 5000.0]
data:
- [0.366785, 0.0624191, 7.77593e-06, -5.30369e-08, 2.4195e-11, 4.71673e+04,
26.4215]
- [17.1381, 0.0356561, -1.33792e-05, 2.48284e-09, -1.77863e-13, 4.18238e+04,
-64.5034]
note: 'Thermo library: C10H11 + radical(C=CJC=C)'
note: C=C[C]=Cc1ccccc1
- name: C10H9-30
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 971.15, 5000.0]
data:
- [-0.119362, 0.070535, -2.31465e-06, -5.38574e-08, 2.72377e-11, 5.12479e+04,
27.9717]
- [21.9715, 0.0273597, -9.47828e-06, 1.75632e-09, -1.29186e-13, 4.47024e+04,
-89.5659]
note: |-
Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cds-Cds(Cds-Cds)Cb) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(Benzene) + radical(Cds_P)
note: '[CH]=C(C=C)c1ccccc1'
- name: C10H9-31
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 960.91, 5000.0]
data:
- [0.257373, 0.0658972, -1.72512e-06, -4.72508e-08, 2.37874e-11, 4.83207e+04,
29.0723]
- [17.8078, 0.0323293, -1.097e-05, 1.93211e-09, -1.35817e-13, 4.31247e+04,
-64.3853]
note: |-
Thermo group additivity estimation: group(Cs-CbCsHH) + group(Cs-CtCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Ct-CtCs) + group(Ct-CtH) + ring(Benzene) + radical(Sec_Propargyl)
note: C#C[CH]Cc1ccccc1
- name: C10H9-32
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1003.55, 5000.0]
data:
- [0.41865, 0.0603802, 1.24856e-05, -5.72787e-08, 2.53199e-11, 5.18382e+04,
27.1133]
- [17.5324, 0.035, -1.36006e-05, 2.581e-09, -1.8712e-13, 4.62465e+04,
-66.2577]
note: 'Thermo library: C10H11 + radical(Cds_S)'
note: C=CC=[C]c1ccccc1
- name: C10H9-33
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 981.77, 5000.0]
data:
- [-0.0125556, 0.0730179, -2.04655e-05, -2.79877e-08, 1.66942e-11, 6.37099e+04,
27.4713]
- [18.4513, 0.0325358, -1.17001e-05, 2.10767e-09, -1.48548e-13, 5.84099e+04,
-69.7945]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCbCs) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + ring(Cyclopropene) + radical(Isobutyl)
note: '[CH2]C1C=C1c1ccccc1'
- name: C10H9-34
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1012.34, 2500.0]
data:
- [-4.58925, 0.0945612, -5.94791e-05, 8.03791e-09, 3.84943e-12, 4.52772e+04,
47.1234]
- [7.77265, 0.0636036, -4.01127e-05, 1.27384e-08, -1.62175e-12, 4.18578e+04,
-17.1942]
note: 'Thermo library: C10H9'
note: '[CH]1C=CC=C1C1C=CC=C1'
- name: C10H9-35
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1007.39, 2500.0]
data:
- [-4.37139, 0.0917084, -5.36712e-05, 3.47151e-09, 5.1474e-12, 3.75065e+04,
45.5482]
- [6.78723, 0.0654522, -4.14531e-05, 1.31725e-08, -1.67405e-12, 3.43424e+04,
-12.9139]
note: 'Thermo library: C10H9'
note: '[CH]1C=CC=C1C1=CC=CC1'
- name: C10H9-36
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1009.13, 2500.0]
data:
- [-4.4499, 0.0930831, -5.68888e-05, 6.29454e-09, 4.28046e-12, 3.9555e+04,
45.919]
- [7.19884, 0.0645212, -4.0612e-05, 1.28361e-08, -1.62468e-12, 3.63073e+04,
-14.8284]
note: 'Thermo library: C10H9'
note: '[CH]1C=CC(=C1)C1C=CCC=1'
- name: C10H9-37
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1010.01, 2500.0]
data:
- [-4.49088, 0.0916896, -5.12915e-05, 4.03909e-11, 6.45657e-12, 4.87265e+04,
44.7368]
- [6.97537, 0.0661607, -4.29046e-05, 1.39943e-08, -1.8215e-12, 4.53962e+04,
-15.7156]
note: 'Thermo library: C10H9'
note: '[CH]1C=CC2C1C21C=CC=C1'
- name: C10H9-38
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1007.57, 2500.0]
data:
- [-4.37218, 0.0914007, -5.27722e-05, 2.51527e-09, 5.48169e-12, 4.18147e+04,
44.9369]
- [6.80289, 0.0654731, -4.16203e-05, 1.32973e-08, -1.69964e-12, 3.86269e+04,
-13.7047]
note: 'Thermo library: C10H9'
note: '[CH]1C=CC=CC12C=CC=C2'
- name: C10H9-39
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1006.06, 2500.0]
data:
- [-4.315, 0.0902259, -4.95525e-05, -5.16978e-10, 6.4463e-12, 4.57604e+04,
43.403]
- [6.38797, 0.0666762, -4.27758e-05, 1.37688e-08, -1.7695e-12, 4.26451e+04,
-13.0772]
note: 'Thermo library: C10H9'
note: '[CH]1C=CC23C=CC=CC2C13'
- name: C10H9-40
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1000.37, 2500.0]
data:
- [-4.05059, 0.0872355, -4.40367e-05, -4.45299e-09, 7.478e-12, 3.79612e+04,
43.2383]
- [5.28443, 0.0685175, -4.38726e-05, 1.40325e-08, -1.7887e-12, 3.51624e+04,
-6.45499]
note: 'Thermo library: C10H9'
note: '[CH]1C=CC=CC2=CC=CC12'
- name: C10H9-41
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 999.06, 2500.0]
data:
- [-4.00579, 0.0872165, -4.48168e-05, -3.28427e-09, 7.02664e-12, 3.5028e+04,
42.8684]
- [5.20723, 0.0682894, -4.33642e-05, 1.37398e-08, -1.73597e-12, 3.22908e+04,
-6.05615]
note: 'Thermo library: C10H9'
note: '[CH]1C=CC2=CCC=C2C=C1'
- name: C10H9-42
composition: {H: 9, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1004.22, 2500.0]
data:
- [-4.22482, 0.0912203, -5.45089e-05, 5.38251e-09, 4.33051e-12, 3.46842e+04,
43.8803]
- [6.41138, 0.0654327, -4.07528e-05, 1.26894e-08, -1.581e-12, 3.1712e+04,
-11.6401]
note: 'Thermo library: C10H9'
note: C1=CC=C2CC=C[C]2C=C1
- name: C10H10-1
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 994.75, 5000.0]
data:
- [0.788078, 0.0484534, 5.21669e-05, -9.68276e-08, 3.85656e-11, 1.67142e+04,
22.0631]
- [16.5165, 0.0391903, -1.52666e-05, 2.91964e-09, -2.13436e-13, 1.09142e+04,
-67.1593]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CbCsHH) + group(Cb-Cs) + group(Cds-CdsCbCs) + group(Cb-(Cds-Cds)) + group(Cb-H)
+ group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + polycyclic(s2_5_6_ben)
note: C=C1CCc2ccccc21
- name: C10H10-2
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 951.41, 5000.0]
data:
- [0.607491, 0.0400665, 1.07838e-04, -1.75527e-07, 7.16497e-11, 3.95693e+04,
23.007]
- [24.6299, 0.0261217, -7.42346e-06, 1.4097e-09, -1.14004e-13, 3.10584e+04,
-112.396]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) +
group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) +
polycyclic(s2_5_6_triene_1_3_6) + radical(Allyl_P) + radical(Allyl_T)
note: '[CH2]C1=CC[C]2C=CC=CC21'
- name: C10H10-3
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 973.1, 5000.0]
data:
- [1.47356, 0.0274127, 1.14085e-04, -1.60272e-07, 6.09165e-11, 1.83008e+04,
14.8938]
- [15.636, 0.0400736, -1.46855e-05, 2.79883e-09, -2.07909e-13, 1.21887e+04,
-70.2882]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbHH) + group(Cs-(Cds-Cds)CbHH) + group(Cds-CdsCsCs) + group(Cb-Cs) + group(Cb-Cs) + group(Cb-H)
+ group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + polycyclic(s2_5_6_ben)
note: C=C1Cc2ccccc2C1
- name: C10H10-4
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1043.04, 5000.0]
data:
- [-0.0288438, 0.074045, -2.27154e-05, -2.00822e-08, 1.19078e-11, 4.16159e+04,
27.9716]
- [16.9077, 0.0390761, -1.55429e-05, 2.89162e-09, -2.03923e-13, 3.64519e+04,
-62.269]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H)
+ group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) +
ring(13cyclohexadiene5methylene)
note: C=C=CC1C=CC=CC1=C
- name: C10H10-5
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 999.94, 5000.0]
data:
- [-0.173884, 0.0780229, -3.05784e-05, -1.59275e-08, 1.18326e-11, 4.11361e+04,
27.2005]
- [17.4376, 0.0371869, -1.3745e-05, 2.46789e-09, -1.7157e-13, 3.61335e+04,
-65.167]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CtCsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) +
ring(13cyclohexadiene5methylene)
note: C#CCC1C=CC=CC1=C
- name: C10H10-6
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 993.06, 5000.0]
data:
- [0.524446, 0.0553806, 3.50238e-05, -8.17095e-08, 3.39552e-11, 3.08208e+04,
25.9854]
- [17.4633, 0.0376586, -1.44965e-05, 2.74938e-09, -2.00077e-13, 2.49661e+04,
-68.1559]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H)
+ group(Cb-H) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Benzene)
note: C=C=CCc1ccccc1
- name: C10H10-7
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 984.45, 5000.0]
data:
- [0.207404, 0.0656429, 4.84515e-06, -5.27425e-08, 2.47459e-11, 3.07385e+04,
29.414]
- [17.7989, 0.0358087, -1.31478e-05, 2.41086e-09, -1.71934e-13, 2.5257e+04,
-65.4281]
note: |-
Thermo group additivity estimation: group(Cs-CbCsHH) + group(Cs-CtCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Ct-CtCs) + group(Ct-CtH) + ring(Benzene)
note: C#CCCc1ccccc1
- name: C10H10-8
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 951.41, 5000.0]
data:
- [0.607537, 0.0400659, 1.0784e-04, -1.75529e-07, 7.1651e-11, 3.95693e+04,
23.0069]
- [24.6297, 0.026122, -7.42362e-06, 1.40974e-09, -1.14007e-13, 3.10584e+04,
-112.395]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) +
group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) +
polycyclic(s2_5_6_triene_1_3_6) + radical(Allyl_T) + radical(Allyl_P)
note: '[CH2]C1=CC2C=CC=C[C]2C1'
- name: C10H10-9
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 997.76, 3000.0]
data:
- [-4.08179, 0.0855613, -3.29154e-05, -1.62487e-08, 1.13967e-11, 3.32225e+04,
44.6327]
- [3.74069, 0.0754937, -4.9791e-05, 1.64156e-08, -2.14693e-12, 3.06016e+04,
1.60009]
note: 'Thermo library: C10H10'
note: C1C=CC(C=1)C1C=CC=C1
- name: C10H10-10
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1000.24, 3000.0]
data:
- [-4.24119, 0.0922905, -5.46851e-05, 5.91723e-09, 4.04811e-12, 3.18712e+04,
45.4716]
- [5.95039, 0.0673048, -4.0866e-05, 1.24698e-08, -1.52945e-12, 2.90435e+04,
-7.643]
note: 'Thermo library: C10H10'
note: C1=CCC(=C1)C1C=CC=C1
- name: C10H10-11
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 999.22, 3000.0]
data:
- [-4.34629, 0.0917916, -4.98392e-05, -2.53899e-11, 6.16425e-12, 2.79984e+04,
44.5976]
- [5.52829, 0.0700007, -4.37558e-05, 1.36821e-08, -1.71035e-12, 2.51395e+04,
-7.46498]
note: 'Thermo library: C10H10'
note: C1=CCC(=C1)C1=CC=CC1
- name: C10H10-12
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1001.84, 3000.0]
data:
- [-4.4248, 0.0930375, -5.31476e-05, 2.93828e-09, 5.25775e-12, 2.84811e+04,
44.9205]
- [6.09811, 0.068479, -4.25133e-05, 1.32535e-08, -1.65623e-12, 2.54967e+04,
-10.2378]
note: 'Thermo library: C10H10'
note: C1=CCC(=C1)C1C=CCC=1
- name: C10H10-13
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1005.81, 3000.0]
data:
- [-4.51417, 0.0948358, -5.81542e-05, 7.66233e-09, 3.75132e-12, 2.88535e+04,
45.1253]
- [6.81038, 0.0664632, -4.06928e-05, 1.25607e-08, -1.56045e-12, 2.57326e+04,
-13.7649]
note: 'Thermo library: C10H10'
note: C1=CC(=CC1)C1C=CCC=1
- name: C10H10-14
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1005.05, 3000.0]
data:
- [-4.3827, 0.094484, -5.95381e-05, 1.00342e-08, 2.80116e-12, 3.15748e+04,
45.6658]
- [6.64197, 0.0659187, -3.97577e-05, 1.20718e-08, -1.47623e-12, 2.85854e+04,
-11.4247]
note: 'Thermo library: C10H10'
note: C1C=CC(C=1)C1C=CCC=1
- name: C10H10-15
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 993.72, 3000.0]
data:
- [-3.73794, 0.0812165, -2.40888e-05, -2.29449e-08, 1.32383e-11, 3.54976e+04,
41.5708]
- [2.24965, 0.0783275, -5.17484e-05, 1.70935e-08, -2.23904e-12, 3.32603e+04,
7.45197]
note: 'Thermo library: C10H10'
note: C1C=CC2(C=1)C1C=CCC12
- name: C10H10-16
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 1198.28, 3000.0]
data:
- [-13.9282, 0.142021, -1.36264e-04, 6.56192e-08, -1.26238e-11, 3.67083e+04,
88.4005]
- [9.37872, 0.0642178, -3.88666e-05, 1.14302e-08, -1.31783e-12, 3.11229e+04,
-28.2569]
note: 'Thermo library: C10H10'
note: C=CC=CC=C1C=CC=C1
- name: C10H10-17
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 984.16, 3000.0]
data:
- [-3.4672, 0.0794521, -2.34986e-05, -2.15661e-08, 1.25007e-11, 2.88459e+04,
40.9777]
- [1.6987, 0.0775492, -4.96992e-05, 1.58948e-08, -2.02271e-12, 2.69044e+04,
11.44]
note: 'Thermo library: C10H10'
note: C1C=CC2=CC=CC2CC=1
- name: C10H10-18
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 985.17, 3000.0]
data:
- [-3.60656, 0.0817788, -2.91021e-05, -1.65462e-08, 1.09432e-11, 2.75081e+04,
41.2218]
- [2.42758, 0.0756854, -4.78496e-05, 1.51047e-08, -1.90109e-12, 2.5426e+04,
7.66738]
note: 'Thermo library: C10H10'
note: C1C=CC2C=CCC=2CC=1
- name: C10H10-19
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 984.3, 3000.0]
data:
- [-3.56649, 0.081314, -2.82869e-05, -1.71405e-08, 1.11083e-11, 2.80603e+04,
40.9255]
- [2.30199, 0.0758373, -4.79377e-05, 1.51311e-08, -1.90432e-12, 2.60151e+04,
8.18551]
note: 'Thermo library: C10H10'
note: C1=CCC=C2C=CCC2=C1
- name: C10H10-20
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 984.75, 3000.0]
data:
- [-3.44396, 0.0790154, -2.24756e-05, -2.24207e-08, 1.2744e-11, 2.75656e+04,
40.8008]
- [1.55219, 0.0779163, -5.00395e-05, 1.60336e-08, -2.04348e-12, 2.56509e+04,
12.0484]
note: 'Thermo library: C10H10'
note: C1=CC=C2C=CCC2C=C1
- name: C10H10-21
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 985.84, 3000.0]
data:
- [-3.63392, 0.0820248, -2.94269e-05, -1.64098e-08, 1.09296e-11, 2.66051e+04,
41.092]
- [2.51908, 0.075602, -4.78677e-05, 1.51396e-08, -1.90924e-12, 2.44909e+04,
6.92497]
note: 'Thermo library: C10H10'
note: C1=CC2C=CCC=2C=CC1
- name: C10H10-22
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 985.03, 3000.0]
data:
- [-3.62207, 0.0821739, -3.02563e-05, -1.54314e-08, 1.05868e-11, 2.84404e+04,
41.5143]
- [2.56998, 0.0752215, -4.73724e-05, 1.49021e-08, -1.87038e-12, 2.6338e+04,
7.25461]
note: 'Thermo library: C10H10'
note: C1C=CC2=CCC=C2CC=1
- name: C10H10-23
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 982.28, 3000.0]
data:
- [-3.5358, 0.0814602, -2.93448e-05, -1.58016e-08, 1.06248e-11, 2.86197e+04,
41.3906]
- [2.29567, 0.0754688, -4.73091e-05, 1.47926e-08, -1.84519e-12, 2.66175e+04,
9.00128]
note: 'Thermo library: C10H10'
note: C1=CC2C=CCC=CC2=C1
- name: C10H10-24
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [290.0, 988.18, 3000.0]
data:
- [-3.67143, 0.082059, -2.89277e-05, -1.71525e-08, 1.12041e-11, 3.13436e+04,
41.6011]
- [2.57289, 0.0757974, -4.82858e-05, 1.53795e-08, -1.95252e-12, 2.91811e+04,
6.85276]
note: 'Thermo library: C10H10'
note: C1=CC2=CCC=C2C=CC1
- name: C10H10-25
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [10.0, 510.06, 3000.0]
data:
- [3.87494, 7.66011e-03, 2.48265e-04, -4.72926e-07, 2.83475e-10, 1.1331e+04,
12.4502]
- [-3.19975, 0.0871573, -5.61498e-05, 1.72662e-08, -2.03269e-12, 1.17403e+04,
38.7562]
note: 'Thermo library: Lai_Hexylbenzene'
note: CC1=CCc2ccccc21
- name: C10H10-26
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [10.0, 543.27, 3000.0]
data:
- [3.87326, 7.47494e-03, 2.40528e-04, -4.37359e-07, 2.48011e-10, 1.28966e+04,
12.2266]
- [-3.86147, 0.0903139, -5.96771e-05, 1.87515e-08, -2.24574e-12, 1.3355e+04,
41.3066]
note: 'Thermo library: Lai_Hexylbenzene'
note: CC1C=Cc2ccccc21
- name: C10H10-27
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1003.06, 5000.0]
data:
- [0.97132, 0.0433379, 6.50958e-05, -1.07813e-07, 4.15924e-11, 1.20638e+04,
23.6207]
- [15.9641, 0.0407091, -1.64508e-05, 3.19752e-09, -2.35151e-13, 6180.62,
-63.09]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cb-Cs) + group(Cb-(Cds-Cds)) + group
(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + polycyclic(s2_5_6_indene)
note: CC1=Cc2ccccc2C1
- name: C10H10-28
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 976.39, 5000.0]
data:
- [0.837656, 0.0434995, 7.318e-05, -1.23912e-07, 4.94935e-11, 2.95048e+04,
23.3533]
- [18.6521, 0.0350051, -1.28392e-05, 2.46355e-09, -1.84033e-13, 2.29522e+04,
-77.9065]
note: 'Thermo library: C10H11'
note: C1=CCC2=CC=CCC2=C1
- name: C10H10-29
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 975.36, 5000.0]
data:
- [1.00968, 0.0386126, 8.58877e-05, -1.36108e-07, 5.35532e-11, 1.5415e+04,
23.5964]
- [18.3159, 0.0352475, -1.29117e-05, 2.4886e-09, -1.86784e-13, 8823.08,
-75.9503]
note: 'Thermo library: C10H11'
note: C1=CCc2ccccc2C1
- name: C10H10-30
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 985.31, 5000.0]
data:
- [0.463399, 0.0556114, 3.78927e-05, -8.73453e-08, 3.66134e-11, 2.32348e+04,
27.1766]
- [18.5211, 0.0358327, -1.34881e-05, 2.55694e-09, -1.87287e-13, 1.7078e+04,
-72.8597]
note: 'Thermo library: C10H11'
note: C=CC=Cc1ccccc1
- name: C10H10-31
composition: {H: 10, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 971.02, 5000.0]
data:
- [0.910914, 0.0401018, 8.50813e-05, -1.37871e-07, 5.48479e-11, 2.92419e+04,
24.1063]
- [19.3195, 0.0336029, -1.19834e-05, 2.3046e-09, -1.74056e-13, 2.23982e+04,
-80.9939]
note: 'Thermo library: C10H11'
note: C1=CCC2C=CC=CC2=C1
- name: C10H11-1
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1108.19, 5000.0]
data:
- [0.739629, 0.0557737, 2.15938e-05, -5.28738e-08, 1.95503e-11, 2.3362e+04,
25.7193]
- [12.7859, 0.050187, -2.21362e-05, 4.28991e-09, -3.06478e-13, 1.83652e+04,
-44.1328]
note: 'Thermo library: Lai_Hexylbenzene + radical(Cs_S)'
note: CC1[CH]Cc2ccccc21
- name: C10H11-2
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 991.94, 5000.0]
data:
- [0.575978, 0.0543325, 4.26875e-05, -8.80006e-08, 3.56821e-11, 1.98634e+04,
21.4325]
- [15.9828, 0.042777, -1.63133e-05, 3.05033e-09, -2.19349e-13, 1.43188e+04,
-65.3128]
note: |-
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CbCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-Cs) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + polycyclic(s2_5_6_ben) + radical(Benzyl_S)
note: CC1[CH]c2ccccc2C1
- name: C10H11-3
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 965.69, 5000.0]
data:
- [0.462563, 0.0484385, 7.79557e-05, -1.37692e-07, 5.62959e-11, 4.61011e+04,
28.3529]
- [21.8286, 0.0329065, -1.12617e-05, 2.14686e-09, -1.62985e-13, 3.85722e+04,
-91.5962]
note: 'Thermo library: C10H11'
note: '[CH]1CC=CC1C1C=CC=C1'
- name: C10H11-4
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 968.45, 5000.0]
data:
- [0.754341, 0.041755, 9.15391e-05, -1.47878e-07, 5.89421e-11, 3.70212e+04,
26.2667]
- [20.323, 0.0348347, -1.22106e-05, 2.34027e-09, -1.77125e-13, 2.97651e+04,
-85.4069]
note: 'Thermo library: C10H11'
note: '[CH]1C=CC=CC2CC=CC12'
- name: C10H11-5
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 987.97, 5000.0]
data:
- [0.169015, 0.0619349, 3.04369e-05, -8.22318e-08, 3.51465e-11, 4.684e+04,
26.7097]
- [19.2821, 0.0379804, -1.43135e-05, 2.70334e-09, -1.97085e-13, 4.04559e+04,
-78.4652]
note: 'Thermo library: C10H11'
note: '[CH]1C=CC=CC=CC=CC1'
- name: C10H11-6
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 957.11, 5000.0]
data:
- [0.916882, 0.0321561, 1.2806e-04, -1.92044e-07, 7.61355e-11, 4.06783e+04,
25.8735]
- [22.9929, 0.0298374, -9.26759e-06, 1.79605e-09, -1.42888e-13, 3.23328e+04,
-101.184]
note: 'Thermo library: C10H11'
note: '[CH]1C=CC2C1C1CC=CC21'
- name: C10H11-7
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 972.01, 5000.0]
data:
- [0.739746, 0.0429829, 8.64685e-05, -1.41289e-07, 5.62391e-11, 2.98985e+04,
26.0456]
- [19.8194, 0.0359132, -1.28784e-05, 2.47095e-09, -1.85871e-13, 2.28143e+04,
-82.8227]
note: 'Thermo library: C10H11'
note: '[CH]1C=CC=C2C=CCC2C1'
- name: C10H11-8
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 978.3, 5000.0]
data:
- [0.640544, 0.0470579, 7.30371e-05, -1.25777e-07, 5.0311e-11, 4.48187e+04,
27.0049]
- [19.1836, 0.0374856, -1.38583e-05, 2.6554e-09, -1.97609e-13, 3.80205e+04,
-78.2495]
note: 'Thermo library: C10H11'
note: C1C=CC2C=CC[C]2CC=1
- name: C10H11-9
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 968.35, 5000.0]
data:
- [0.650615, 0.0444282, 8.52086e-05, -1.42254e-07, 5.71819e-11, 3.92283e+04,
26.4016]
- [20.6861, 0.034438, -1.20407e-05, 2.30346e-09, -1.74182e-13, 3.19362e+04,
-87.2306]
note: 'Thermo library: C10H11'
note: '[CH]1C=CC2C=CC=CCC12'
- name: C10H11-10
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 971.81, 5000.0]
data:
- [0.521978, 0.0488672, 7.18715e-05, -1.27893e-07, 5.1951e-11, 2.91523e+04,
26.2523]
- [20.4278, 0.0352626, -1.25955e-05, 2.40213e-09, -1.79915e-13, 2.20569e+04,
-85.8132]
note: 'Thermo library: C10H11'
note: CC1C=CC=C2C=C[CH]C21
- name: C10H11-11
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 997.06, 5000.0]
data:
- [-2.6778e-03, 0.067711, 1.30809e-05, -6.36829e-08, 2.84437e-11, 3.51099e+04,
29.7369]
- [19.022, 0.0388629, -1.49421e-05, 2.8101e-09, -2.02825e-13, 2.89564e+04,
-73.8238]
note: 'Thermo library: C10H11'
note: CC=CC=CC1[CH]C=CC=1
- name: C10H11-12
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 977.16, 5000.0]
data:
- [0.476509, 0.0514709, 6.20306e-05, -1.15899e-07, 4.72489e-11, 2.87684e+04,
26.725]
- [19.7006, 0.0367128, -1.34598e-05, 2.5637e-09, -1.90201e-13, 2.1959e+04,
-81.1946]
note: 'Thermo library: C10H11'
note: CC1C=CC=C2C=CC[C]21
- name: C10H11-13
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 995.51, 5000.0]
data:
- [0.214664, 0.0620094, 2.69131e-05, -7.62195e-08, 3.24297e-11, 2.4234e+04,
28.6195]
- [18.3445, 0.0395759, -1.52451e-05, 2.88067e-09, -2.08769e-13, 1.81262e+04,
-71.3119]
note: 'Thermo library: C10H11'
note: CC=C[CH]c1ccccc1
- name: C10H11-14
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 963.68, 5000.0]
data:
- [0.719414, 0.0407666, 9.87496e-05, -1.58407e-07, 6.34221e-11, 3.8671e+04,
25.407]
- [21.5735, 0.0327524, -1.10347e-05, 2.11791e-09, -1.62587e-13, 3.10044e+04,
-93.3541]
note: 'Thermo library: C10H11'
note: '[CH]1C=CCC23CC=CC2C13'
- name: C10H11-15
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 969.82, 5000.0]
data:
- [0.129201, 0.0592386, 4.66025e-05, -1.05341e-07, 4.49438e-11, 4.77003e+04,
28.6862]
- [21.7341, 0.033553, -1.1766e-05, 2.21562e-09, -1.64935e-13, 4.05271e+04,
-90.2599]
note: 'Thermo library: C10H11'
note: C=CC=CC1C2[CH]C=CC21
- name: C10H11-16
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 962.68, 5000.0]
data:
- [0.559877, 0.0447833, 8.94721e-05, -1.50494e-07, 6.10583e-11, 3.93372e+04,
28.3693]
- [22.2038, 0.0319473, -1.06553e-05, 2.036e-09, -1.56225e-13, 3.15975e+04,
-93.7818]
note: 'Thermo library: C10H11'
note: '[CH]1C=CCC1C1C=CC=C1'
- name: C10H11-17
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 971.62, 5000.0]
data:
- [0.75194, 0.0426428, 8.73776e-05, -1.42209e-07, 5.65696e-11, 3.00445e+04,
25.1488]
- [19.7935, 0.035908, -1.28493e-05, 2.46408e-09, -1.85384e-13, 2.2962e+04,
-83.5731]
note: 'Thermo library: C10H11'
note: '[CH]1C=CC=C2CC=CCC12'
- name: C10H11-18
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 973.75, 5000.0]
data:
- [0.570874, 0.0480154, 7.28544e-05, -1.27758e-07, 5.15984e-11, 2.86485e+04,
26.2891]
- [19.9882, 0.0360052, -1.30136e-05, 2.48583e-09, -1.85776e-13, 2.16549e+04,
-83.3651]
note: 'Thermo library: C10H11'
note: CC1C=CC2=CC=C[CH]C21
- name: C10H11-19
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 986.51, 5000.0]
data:
- [-5.78196e-03, 0.0660898, 2.15199e-05, -7.51004e-08, 3.31362e-11,
3.79065e+04, 29.6878]
- [20.0782, 0.0370096, -1.38686e-05, 2.61034e-09, -1.90076e-13, 3.13963e+04,
-79.845]
note: 'Thermo library: C10H11'
note: C=CC=CC=C1[CH]CC=C1
- name: C10H11-20
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 982.63, 5000.0]
data:
- [0.026633, 0.0651186, 2.41151e-05, -7.81476e-08, 3.43737e-11, 4.56922e+04,
32.0266]
- [20.1318, 0.0365258, -1.35237e-05, 2.53706e-09, -1.84862e-13, 3.91702e+04,
-77.6981]
note: 'Thermo library: C10H11'
note: C=C[CH]CC=C1C=CC=C1
- name: C10H11-21
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 966.1, 5000.0]
data:
- [0.500995, 0.0476096, 7.94832e-05, -1.38705e-07, 5.65171e-11, 3.7847e+04,
28.1405]
- [21.6023, 0.0331957, -1.1406e-05, 2.17549e-09, -1.6502e-13, 3.03652e+04,
-90.5534]
note: 'Thermo library: C10H11'
note: '[CH]1C=CCC1C1C=CCC=1'
- name: C10H11-22
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 988.01, 5000.0]
data:
- [0.165444, 0.0620268, 3.02647e-05, -8.20876e-08, 3.50954e-11, 3.37445e+04,
28.3395]
- [19.2675, 0.0380636, -1.43847e-05, 2.71615e-09, -1.97892e-13, 2.73649e+04,
-76.7693]
note: 'Thermo library: C10H11'
note: C=CC=CC1=CC=C[CH]C1
- name: C10H11-23
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 974.3, 5000.0]
data:
- [0.659489, 0.0458148, 7.78457e-05, -1.31959e-07, 5.28409e-11, 3.49989e+04,
26.1222]
- [19.6312, 0.0364434, -1.32138e-05, 2.52919e-09, -1.89151e-13, 2.805e+04,
-81.6007]
note: 'Thermo library: C10H11'
note: '[CH]1C=CCC2=CC=CCC12'
- name: C10H11-24
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 985.51, 5000.0]
data:
- [0.0311418, 0.0649886, 2.45211e-05, -7.81297e-08, 3.41905e-11, 3.57142e+04,
29.3145]
- [20.0475, 0.0369632, -1.38231e-05, 2.60359e-09, -1.89842e-13, 2.91847e+04,
-80.0721]
note: 'Thermo library: C10H11'
note: C=CC=CC=C1[CH]C=CC1
- name: C10H11-25
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 967.21, 5000.0]
data:
- [0.507714, 0.0480657, 7.67018e-05, -1.34963e-07, 5.50084e-11, 3.75809e+04,
27.1993]
- [21.2449, 0.0336685, -1.16456e-05, 2.21786e-09, -1.67573e-13, 3.02315e+04,
-89.4101]
note: 'Thermo library: C10H11'
note: '[CH]1C=CCC12C=CC=CC2'
- name: C10H11-26
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 978.94, 5000.0]
data:
- [0.0450945, 0.0635793, 3.06816e-05, -8.6202e-08, 3.74926e-11, 4.25261e+04,
30.05]
- [20.6616, 0.0357422, -1.30891e-05, 2.46169e-09, -1.80485e-13, 3.5787e+04,
-82.778]
note: 'Thermo library: C10H11'
note: C=CC=C[CH]C1C=CC=C1
- name: C10H11-27
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 967.33, 5000.0]
data:
- [0.508022, 0.0476808, 7.86611e-05, -1.37314e-07, 5.58713e-11, 3.82793e+04,
28.764]
- [21.4069, 0.033592, -1.16507e-05, 2.22471e-09, -1.68422e-13, 3.0852e+04,
-88.8588]
note: 'Thermo library: C10H11'
note: '[CH]1C=CCC1C1=CC=CC1'
- name: C10H11-28
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 983.17, 5000.0]
data:
- [0.153681, 0.0616003, 3.31836e-05, -8.64941e-08, 3.70205e-11, 4.31441e+04,
30.0242]
- [19.786, 0.037058, -1.37909e-05, 2.60082e-09, -1.90175e-13, 3.66095e+04,
-77.9571]
note: 'Thermo library: C10H11'
note: C=CC=CC1[CH]C=CC=C1
- name: C10H11-29
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 967.69, 5000.0]
data:
- [0.491416, 0.048613, 7.50947e-05, -1.33235e-07, 5.4372e-11, 3.66416e+04,
28.1576]
- [21.2092, 0.0338078, -1.17527e-05, 2.23787e-09, -1.68828e-13, 2.93154e+04,
-88.2494]
note: 'Thermo library: C10H11'
note: '[CH]1C=CC=C1C1CC=CC1'
- name: C10H11-30
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 970.03, 5000.0]
data:
- [0.682789, 0.0439215, 8.56453e-05, -1.41791e-07, 5.67632e-11, 3.57292e+04,
25.607]
- [20.3409, 0.0350997, -1.24216e-05, 2.38017e-09, -1.79566e-13, 2.85167e+04,
-86.1526]
note: 'Thermo library: C10H11'
note: '[CH]1C=CCC2C=CC=CC12'
- name: C10H11-31
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 974.26, 5000.0]
data:
- [0.263624, 0.060857, 2.86681e-05, -8.04088e-08, 3.50046e-11, 3.43955e+04,
33.6198]
- [18.7688, 0.0364053, -1.30142e-05, 2.39697e-09, -1.73277e-13, 2.83444e+04,
-67.7239]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbCsH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) + radical(Isobutyl)
note: '[CH2]C(C=C)c1ccccc1'
- name: C10H11-32
composition: {H: 11, C: 10}
thermo:
model: NASA7
temperature-ranges: [100.0, 1000.55, 5000.0]
data:
- [0.394359, 0.0573116, 3.6478e-05, -8.41995e-08, 3.46874e-11, 2.77297e+04,
29.7957]
- [18.0171, 0.0394342, -1.55403e-05, 2.97824e-09, -2.17453e-13, 2.15716e+04,
-68.3842]
note: |-
Thermo group additivity estimation: group(Cs-CbCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) + radical(Allyl_S)
note: C=C[CH]Cc1ccccc1
- name: C12H8-1
composition: {H: 8, C: 12}
thermo:
model: NASA7
temperature-ranges: [298.0, 1000.0, 3000.0]
data:
- [-8.23048, 0.126053, -1.17499e-04, 5.36791e-08, -8.85462e-12, 4.23748e+04,
61.0992]
- [7.55691, 0.0671073, -3.92896e-05, 1.0948e-08, -1.17461e-12, 3.91372e+04,
-15.7914]
note: 'Thermo library: Narayanaswamy'
note: C#Cc1cccc2ccccc12
- name: C12H8-2
composition: {H: 8, C: 12}
thermo:
model: NASA7
temperature-ranges: [298.0, 1000.0, 3000.0]
data:
- [-10.5498, 0.125537, -1.03646e-04, 3.52989e-08, -1.64508e-12, 2.94427e+04,
70.2667]
- [3.65433, 0.0752647, -4.54865e-05, 1.29795e-08, -1.41731e-12, 2.65223e+04,
0.723303]
note: 'Thermo library: Narayanaswamy'
note: C1=Cc2cccc3cccc1c23
- name: C12H8-3
composition: {H: 8, C: 12}
thermo:
model: NASA7
temperature-ranges: [100.0, 1012.58, 5000.0]
data:
- [-0.107311515, 0.0721164654, -4.42210599e-06, -4.41320604e-08, 2.1254264e-11,
4.4039839e+04, 20.8525631]
- [18.793087, 0.0383984068, -1.51268282e-05, 2.84906854e-09, -2.04403747e-13,
3.81131615e+04, -80.9320544]
note: |-
Thermo group additivity estimation: group(Cbf-CbCbCbf) + group(Cb-(Cds-Cds)) + group(Cbf-CbCbCbf) + group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cds-CdsCbH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + polycyclic(s2_6_6_naphthalene) + Estimated bicyclic
component: polycyclic(s2_4_6_ben) - ring(Benzene) - ring(Cyclobutane) + ring(Benzene) + ring(Cyclobutene) - ring(Benzene)
note: C1=Cc2c1ccc1ccccc21
- name: C12H8-4
composition: {H: 8, C: 12}
thermo:
model: NASA7
temperature-ranges: [298.0, 1000.0, 3000.0]
data:
- [-8.2258, 0.126248, -1.18141e-04, 5.43987e-08, -9.12585e-12, 4.25495e+04,
61.1604]
- [7.639, 0.0669336, -3.915e-05, 1.09e-08, -1.16866e-12, 3.92947e+04,
-16.1008]
note: 'Thermo library: Narayanaswamy'
note: C#Cc1ccc2ccccc2c1
- name: C12H8-5
composition: {H: 8, C: 12}
thermo:
model: NASA7
temperature-ranges: [100.0, 1012.59, 5000.0]
data:
- [-0.107358033, 0.0721170189, -4.42405497e-06, -4.41295311e-08, 2.12531908e-11,
4.4039841e+04, 20.1595823]
- [18.7932878, 0.0383980676, -1.51266334e-05, 2.8490227e-09, -2.04399955e-13,
3.81130764e+04, -81.6263337]
note: |-
Thermo group additivity estimation: group(Cbf-CbCbCbf) + group(Cb-(Cds-Cds)) + group(Cb-(Cds-Cds)) + group(Cbf-CbCbCbf) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cds-CdsCbH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + polycyclic(s2_6_6_naphthalene) + Estimated bicyclic
component: polycyclic(s2_4_6_ben) - ring(Benzene) - ring(Cyclobutane) + ring(Benzene) + ring(Cyclobutene) - ring(Benzene)
note: C1=Cc2cc3ccccc3cc21
- name: C12H9-1
composition: {H: 9, C: 12}
thermo:
model: NASA7
temperature-ranges: [298.0, 1000.0, 3000.0]
data:
- [-9.26785, 0.135043, -1.29792e-04, 6.2722e-08, -1.16349e-11, 5.64833e+04,
67.1407]
- [8.53385, 0.0687543, -4.0175e-05, 1.11481e-08, -1.19062e-12, 5.27583e+04,
-19.7684]
note: 'Thermo library: Narayanaswamy'
note: '[CH]=Cc1cccc2ccccc12'
- name: C12H9-2
composition: {H: 9, C: 12}
thermo:
model: NASA7
temperature-ranges: [100.0, 1035.54, 5000.0]
data:
- [-4.13958781e-04, 0.0679113014, 1.16649055e-05, -5.81731071e-08, 2.49215722e-11,
4.69357534e+04, 28.66194]
- [18.4092507, 0.0425299689, -1.78100523e-05, 3.44675351e-09, -2.49788106e-13,
4.06710311e+04, -72.6358372]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CbH) + group(Cs-(Cds-Cds)CbHH) + group(Cb-Cs) + group(Cb-Cs) + group(Cb-(Cds-Cds)) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + polycyclic(s2_6_6_ben_ene_2)
+ polycyclic(s2_5_6_indene) + polycyclic(s2_5_6_diene_1_7) - ring(Cyclopentene) - ring(Cyclohexene) - ring(Benzene) + radical(Benzyl_S)
note: '[CH]1C=Cc2cccc3C=CC1c23'
- name: C12H9-3
composition: {H: 9, C: 12}
thermo:
model: NASA7
temperature-ranges: [100.0, 1017.36, 5000.0]
data:
- [-0.704436182, 0.0826992811, -1.53029159e-05, -4.12065551e-08, 2.15403664e-11,
4.07937899e+04, 30.5884825]
- [22.8170352, 0.0362380519, -1.46513983e-05, 2.82887045e-09, -2.06588393e-13,
3.36262942e+04, -94.9983526]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-
Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_6_6_tetraene_1_3_6_8) + polycyclic(s2_5_6_triene_0_2_7) +
polycyclic(s2_5_6_triene_0_2_7) - ring(1,3-Cyclohexadiene) - ring(1,3-Cyclohexadiene) - ring(Cyclopentene) + radical(Tertalkyl)
note: C1=C[C]2C=CC3=CC=CC(=C1)C23
- name: C12H9-4
composition: {H: 9, C: 12}
thermo:
model: NASA7
temperature-ranges: [100.0, 998.31, 5000.0]
data:
- [-0.326799736, 0.0758838606, -5.79250239e-06, -4.71543494e-08, 2.33399998e-11,
5.33861611e+04, 27.9983887]
- [20.2190984, 0.0375554708, -1.43051479e-05, 2.67289437e-09, -1.92106881e-13,
4.70916168e+04, -82.0689896]
note: |-
Thermo group additivity estimation: group(Cbf-CbCbCbf) + group(Cb-(Cds-Cds)) + group(Cbf-CbCbCbf) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + polycyclic(s2_6_6_naphthalene) + radical(CbJ)
note: C=Cc1cccc2ccc[c]c12
- name: C12H9-5
composition: {H: 9, C: 12}
thermo:
model: NASA7
temperature-ranges: [100.0, 1116.95, 5000.0]
data:
- [-0.108244822, 0.076141806, -1.95453216e-05, -1.88539023e-08, 9.7513554e-12,
3.5046862e+04, 15.9869576]
- [15.043666, 0.0494081922, -2.06122548e-05, 3.84812161e-09, -2.68611599e-13,
2.99449018e+04, -66.4749693]
note: |-
Thermo group additivity estimation: group(Cs-CbCsHH) + group(Cs-CbCsHH) + group(Cb-Cs) + group(Cb-Cs) + group(Cbf-CbCbCbf) + group(Cbf-CbCbCbf) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + polycyclic(s2_6_6_naphthalene) + polycyclic(s2_5_6_ben) +
polycyclic(s2_5_6_ben) - ring(Benzene) - ring(Cyclopentane) - ring(Benzene) + radical(Benzyl_S)
note: '[CH]1Cc2cccc3cccc1c23'
- name: C12H9-6
composition: {H: 9, C: 12}
thermo:
model: NASA7
temperature-ranges: [100.0, 998.31, 5000.0]
data:
- [-0.326781242, 0.0758836391, -5.79171487e-06, -4.71553826e-08, 2.33404434e-11,
5.33861603e+04, 27.9983226]
- [20.2190232, 0.0375555985, -1.43052215e-05, 2.67291175e-09, -1.92108321e-13,
4.70916485e+04, -82.0685658]
note: |-
Thermo group additivity estimation: group(Cbf-CbCbCbf) + group(Cbf-CbCbCbf) + group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsCbH) + group(Cb-H) + group(Cds-CdsHH) + polycyclic(s2_6_6_naphthalene) + radical(CbJ)
note: C=Cc1[c]ccc2ccccc12
- name: C12H9-7
composition: {H: 9, C: 12}
thermo:
model: NASA7
temperature-ranges: [100.0, 1049.81, 5000.0]
data:
- [0.270303261, 0.0640352281, 1.46177025e-05, -5.51594851e-08, 2.26043006e-11,
6.02719283e+04, 21.1796638]
- [15.451945, 0.0471148329, -1.96805451e-05, 3.75451395e-09, -2.68248965e-13,
5.48291878e+04, -63.5418007]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cb-Cs) + group(Cb-(Cds-Cds)) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
polycyclic(s2_6_6_ben_ene_1) + polycyclic(s2_4_6_diene_1_6) - ring(Cyclohexene) + radical(Benzyl_T)
note: C1=CC2C=Cc3ccccc3[C]12
- name: C12H9-8
composition: {H: 9, C: 12}
thermo:
model: NASA7
temperature-ranges: [298.0, 1000.0, 3000.0]
data:
- [-9.38519, 0.134826, -1.28962e-04, 6.1448e-08, -1.09467e-11, 5.63724e+04,
67.9545]
- [7.59341, 0.0702777, -4.10738e-05, 1.14009e-08, -1.21861e-12, 5.29379e+04,
-14.4754]
note: 'Thermo library: Narayanaswamy'
note: '[CH]=Cc1ccc2ccccc2c1'
- name: C12H9-9
composition: {H: 9, C: 12}
thermo:
model: NASA7
temperature-ranges: [100.0, 1143.26, 5000.0]
data:
- [0.445151528, 0.0638528066, 2.06849512e-06, -3.4252227e-08, 1.34430891e-11,
6.66925898e+04, 25.9527997]
- [13.3412354, 0.050549599, -2.22225565e-05, 4.25545253e-09, -3.00631931e-13,
6.16645537e+04, -47.0837527]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)CbCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cb-Cs) + group(Cb-(Cds-Cds)) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cb-H) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
polycyclic(s2_6_6_ben_ene_1) + polycyclic(s2_4_6_diene_1_6) - ring(Cyclohexene) + radical(Tertalkyl)
note: C1=Cc2ccccc2C2C=C[C]12
- name: C12H9-10
composition: {H: 9, C: 12}
thermo:
model: NASA7
temperature-ranges: [100.0, 986.9, 5000.0]
data:
- [-0.239129798, 0.0779687862, -2.10877535e-05, -2.80331606e-08, 1.64962856e-11,
5.97777373e+04, 19.4596975]
- [17.8333927, 0.0390575578, -1.4137154e-05, 2.52720835e-09, -1.7605657e-13,
5.45383385e+04, -75.9636405]
note: |-
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CbCsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cb-Cs) + group(Cb-(Cds-
Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cds-Cds(Cds-Cds)H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
polycyclic(s2_6_6_ben_ene_1) + Estimated bicyclic component: polycyclic(s2_4_6_ane) - ring(Cyclohexane) - ring(Cyclobutane) + ring(Cyclohexene) +
ring(Cyclobutene) - ring(Cyclohexene) + radical(Benzyl_S)
note: '[CH]1c2ccccc2C=C2C=CC12'
- name: C12H9-11
composition: {H: 9, C: 12}
thermo:
model: NASA7
temperature-ranges: [100.0, 998.31, 5000.0]
data:
- [-0.326781242, 0.0758836391, -5.79171487e-06, -4.71553826e-08, 2.33404434e-11,
5.33861603e+04, 27.9983226]
- [20.2190232, 0.0375555985, -1.43052215e-05, 2.67291175e-09, -1.92108321e-13,
4.70916485e+04, -82.0685658]
note: |-
Thermo group additivity estimation: group(Cbf-CbCbCbf) + group(Cbf-CbCbCbf) + group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsCbH) + group(Cds-CdsHH) + polycyclic(s2_6_6_naphthalene) + radical(CbJ)
note: C=Cc1[c]c2ccccc2cc1
- name: C12H9-12
composition: {H: 9, C: 12}
thermo:
model: NASA7
temperature-ranges: [100.0, 998.31, 5000.0]
data:
- [-0.326781242, 0.0758836391, -5.79171487e-06, -4.71553826e-08, 2.33404434e-11,
5.33861603e+04, 27.9983226]
- [20.2190232, 0.0375555985, -1.43052215e-05, 2.67291175e-09, -1.92108321e-13,
4.70916485e+04, -82.0685658]
note: |-
Thermo group additivity estimation: group(Cbf-CbCbCbf) + group(Cbf-CbCbCbf) + group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsCbH) + group(Cds-CdsHH) + polycyclic(s2_6_6_naphthalene) + radical(CbJ)
note: C=Cc1[c]cc2ccccc2c1
reactions:
- equation: H + CH3 (+M) <=> CH4 (+M) # Reaction 1
type: falloff
low-P-rate-constant: {A: 7.93e+24, b: -2.17, Ea: 0.0}
high-P-rate-constant: {A: 1.801e+14, b: 0.0, Ea: 0.0}
Troe: {A: 0.124, T3: 1800.0, T1: 33.1, T2: 9.0e+04}
efficiencies: {O2: 0.59, Ar: 0.36, CO: 0.89, CO2: 2.0, CH4: 2.0, H2O: 3.42,
CH2O: 2.5, CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #1; RMG #1
Library reaction: FFCM1(-)
Flux pairs: H, CH4; CH3, CH4;
- equation: H + O2 (+M) <=> HO2 (+M) # Reaction 2
type: falloff
low-P-rate-constant: {A: 6.37e+20, b: -1.72, Ea: 0.525}
high-P-rate-constant: {A: 4.565e+12, b: 0.44, Ea: 0.0}
Troe: {A: 0.5, T3: 30.0, T1: 9.0e+04, T2: 9.0e+04}
efficiencies: {O2: 0.75, Ar: 0.6, CO: 1.9, CO2: 3.45, CH4: 2.0, H2: 1.87,
H2O: 15.81, CH2O: 2.5, CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #2; RMG #2
Library reaction: FFCM1(-)
Flux pairs: H, HO2; O2, HO2;
- equation: HO2 + CH3 <=> O2 + CH4 # Reaction 3
rate-constant: {A: 1.269e+05, b: 2.228, Ea: -3.022}
note: |-
Reaction index: Chemkin #3; RMG #3
Library reaction: FFCM1(-)
Flux pairs: CH3, CH4; HO2, O2;
- equation: CH2-2 + CH4 <=> CH3 + CH3 # Reaction 4
rate-constant: {A: 1.867e+13, b: 0.0, Ea: -0.497}
note: |-
Reaction index: Chemkin #4; RMG #4
Library reaction: FFCM1(-)
Flux pairs: CH4, CH3; CH2-2, CH3;
- equation: CH3 + O2 (+M) <=> HO2 + CH2-2 (+M) # Reaction 5
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-15.33, -6.208e-04, -3.805e-04, -1.794e-04]
- [23.38, 6.668e-04, 4.086e-04, 1.926e-04]
- [3.777e-03, -1.218e-04, -7.453e-05, -3.503e-05]
- [-4.263e-03, 6.457e-05, 3.95e-05, 1.856e-05]
- [-9.111e-03, -1.004e-04, -6.149e-05, -2.895e-05]
- [-6.557e-04, 5.55e-05, 3.397e-05, 1.597e-05]
note: |-
Reaction index: Chemkin #5; RMG #5
PDep reaction: PDepNetwork #4
Flux pairs: CH3, CH2-2; O2, HO2;
- equation: H2 + M <=> H + H + M # Reaction 6
type: three-body
rate-constant: {A: 4.58e+19, b: -1.4, Ea: 104.39}
efficiencies: {Ar: 0.0, CO: 1.95, CO2: 3.83, CH4: 2.0, H2: 2.55, H2O: 12.02,
CH2O: 2.5, CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #6; RMG #6
Library reaction: FFCM1(-)
Flux pairs: H2, H; H2, H;
- equation: H2 + Ar <=> H + H + Ar # Reaction 7
rate-constant: {A: 5.176e+18, b: -1.1, Ea: 104.39}
note: |-
Reaction index: Chemkin #7; RMG #7
Library reaction: FFCM1(-)
Flux pairs: Ar, Ar; H2, H; H2, H;
- equation: H + HO2 <=> H2 + O2 # Reaction 8
rate-constant: {A: 2.945e+06, b: 2.087, Ea: -1.455}
note: |-
Reaction index: Chemkin #8; RMG #8
Library reaction: FFCM1(-)
Flux pairs: HO2, O2; H, H2;
- equation: H2 + CH2-2 <=> H + CH3 # Reaction 9
rate-constant: {A: 8.291e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #9; RMG #9
Library reaction: FFCM1(-)
Flux pairs: CH2-2, CH3; H2, H;
- equation: H + CH4 <=> H2 + CH3 # Reaction 10
rate-constant: {A: 4.781e+05, b: 2.5, Ea: 9.588}
note: |-
Reaction index: Chemkin #10; RMG #10
Library reaction: FFCM1(-)
Flux pairs: CH4, CH3; H, H2;
- equation: H2 + CH2-2 (+M) <=> CH4 (+M) # Reaction 11
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.97, 0.1657, -0.03954, 3.62e-03]
- [-0.0572, 0.2854, -0.06048, 2.339e-03]
- [-0.1364, 0.1925, -0.02774, -3.951e-03]
- [-0.1016, 0.1069, -4.182e-03, -5.584e-03]
- [-0.06186, 0.05065, 5.3e-03, -3.672e-03]
- [-0.03419, 0.02101, 6.08e-03, -1.313e-03]
note: |-
Reaction index: Chemkin #11; RMG #11
PDep reaction: PDepNetwork #48
Flux pairs: H2, CH4; CH2-2, CH4;
- equation: H + CH2-1 (+M) <=> CH3 (+M) # Reaction 12
type: falloff
low-P-rate-constant: {A: 1.39e+34, b: -5.04, Ea: 7.4}
high-P-rate-constant: {A: 2.13e+13, b: 0.32, Ea: 0.0}
Troe: {A: 0.405, T3: 258.0, T1: 2810.0, T2: 9910.0}
efficiencies: {Ar: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #12; RMG #12
Library reaction: FFCM1(-)
Flux pairs: H, CH3; CH2-1, CH3;
- equation: H2 + CH2-1 <=> H + CH3 # Reaction 13
rate-constant: {A: 1.265e+06, b: 2.0, Ea: 7.23}
note: |-
Reaction index: Chemkin #13; RMG #13
Library reaction: FFCM1(-)
Flux pairs: CH2-1, CH3; H2, H;
- equation: CH2-1 + O2 <=> H + H + CO2 # Reaction 14
rate-constant: {A: 1.844e+12, b: 0.0, Ea: 1.0}
note: |-
Reaction index: Chemkin #14; RMG #14
Library reaction: FFCM1(-)
Flux pairs: CH2-1, CO2; O2, H; O2, H;
- equation: CH2-1 + O2 <=> H2 + CO2 # Reaction 15
rate-constant: {A: 1.836e+12, b: 0.0, Ea: 1.0}
note: |-
Reaction index: Chemkin #15; RMG #15
Library reaction: FFCM1(-)
Flux pairs: CH2-1, CO2; O2, H2;
- equation: CH2-1 + CH2-1 <=> H + H + C2H2-1 # Reaction 16
rate-constant: {A: 2.0e+14, b: 0.0, Ea: 10.989}
note: |-
Reaction index: Chemkin #16; RMG #16
Library reaction: FFCM1(-)
Flux pairs: CH2-1, C2H2-1; CH2-1, H; CH2-1, H;
- equation: CH2-2 + Ar <=> CH2-1 + Ar # Reaction 17
rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.6}
note: |-
Reaction index: Chemkin #17; RMG #17
Library reaction: FFCM1(-)
Flux pairs: CH2-2, CH2-1; Ar, Ar;
- equation: CH2-2 + O2 <=> CH2-1 + O2 # Reaction 18
rate-constant: {A: 3.13e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #18; RMG #18
Library reaction: FFCM1(-)
Flux pairs: CH2-2, CH2-1; O2, O2;
- equation: CH2-2 + CO <=> CH2-1 + CO # Reaction 19
rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #19; RMG #19
Library reaction: FFCM1(-)
Flux pairs: CO, CO; CH2-2, CH2-1;
- equation: CH2-2 + CO2 <=> CH2-1 + CO2 # Reaction 20
rate-constant: {A: 1.33e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #20; RMG #20
Library reaction: FFCM1(-)
Flux pairs: CO2, CO2; CH2-2, CH2-1;
- equation: CH2-1 + CH4 <=> CH3 + CH3 # Reaction 21
rate-constant: {A: 2.483e+06, b: 2.0, Ea: 8.27}
note: |-
Reaction index: Chemkin #21; RMG #21
Library reaction: FFCM1(-)
Flux pairs: CH4, CH3; CH2-1, CH3;
- equation: HO2 + CH2-1 <=> CH3 + O2 # Reaction 22
rate-constant: {A: 1.298078e+08, b: 0.805, Ea: 1.37}
note: |-
Reaction index: Chemkin #22; RMG #22
Template reaction: H_Abstraction
Flux pairs: HO2, O2; CH2-1, CH3;
Estimated using average of templates [X_H;CH2_triplet] + [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;CH2_triplet]
Euclidian distance = 2.0
family: H_Abstraction
- equation: O + O + M <=> O2 + M # Reaction 23
type: three-body
rate-constant: {A: 6.16e+15, b: -0.5, Ea: 0.0}
efficiencies: {Ar: 0.0, CO: 1.9, CO2: 3.8, CH4: 2.0, H2: 2.5, H2O: 12.0,
CH2O: 2.5, CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #23; RMG #23
Library reaction: FFCM1(-)
Flux pairs: O, O2; O, O2;
- equation: O + O + Ar <=> O2 + Ar # Reaction 24
rate-constant: {A: 1.89e+13, b: 0.0, Ea: -1.788}
note: |-
Reaction index: Chemkin #24; RMG #24
Library reaction: FFCM1(-)
Flux pairs: O, O2; Ar, Ar; O, Ar;
- equation: O + CO (+M) <=> CO2 (+M) # Reaction 25
type: falloff
low-P-rate-constant: {A: 1.4e+21, b: -2.1, Ea: 5.5}
high-P-rate-constant: {A: 1.88e+11, b: 0.0, Ea: 2.43}
efficiencies: {Ar: 0.87, CO: 1.9, CO2: 3.8, CH4: 2.0, H2O: 12.0, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #25; RMG #25
Library reaction: FFCM1(-)
Flux pairs: O, CO2; CO, CO2;
- equation: O2 + CO <=> O + CO2 # Reaction 26
rate-constant: {A: 1.533e+12, b: 0.0, Ea: 47.7}
note: |-
Reaction index: Chemkin #26; RMG #26
Library reaction: FFCM1(-)
Flux pairs: CO, CO2; O2, O;
- equation: O + CH2-1 <=> H + H + CO # Reaction 27
rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #27; RMG #27
Library reaction: FFCM1(-)
Flux pairs: CH2-1, CO; O, H; O, H;
- equation: O + CH2-2 <=> H + H + CO # Reaction 28
rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #28; RMG #28
Library reaction: FFCM1(-)
Flux pairs: CH2-2, CO; O, H; O, H;
- equation: O + CH3 <=> H + H2 + CO # Reaction 29
rate-constant: {A: 2.384e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #29; RMG #29
Library reaction: FFCM1(-)
Flux pairs: CH3, CO; O, H; O, H2;
- equation: O + C2H2-1 <=> CH2-1 + CO # Reaction 30
rate-constant: {A: 2.304e+08, b: 1.4, Ea: 2.206}
note: |-
Reaction index: Chemkin #30; RMG #30
Library reaction: FFCM1(-)
Flux pairs: C2H2-1, CO; O, CH2-1;
- equation: CH2-1 + CH2-1 <=> H2 + C2H2-2 # Reaction 31
rate-constant: {A: 1.6e+15, b: 0.0, Ea: 11.944}
note: |-
Reaction index: Chemkin #31; RMG #31
Library reaction: FFCM1(-)
Flux pairs: CH2-1, C2H2-2; CH2-1, H2;
- equation: C2H2-1 (+M) <=> C2H2-2 (+M) # Reaction 32
type: falloff
low-P-rate-constant: {A: 2.45e+15, b: -0.64, Ea: 49.7}
high-P-rate-constant: {A: 8.0e+14, b: -0.52, Ea: 50.75}
efficiencies: {Ar: 0.69, CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #32; RMG #32
Library reaction: FFCM1(-)
Flux pairs: C2H2-1, C2H2-2;
- equation: H + C2H2-2 <=> H + C2H2-1 # Reaction 33
rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #33; RMG #33
Library reaction: FFCM1(-)
Flux pairs: C2H2-2, C2H2-1; H, H;
- equation: CHO + M <=> H + CO + M # Reaction 34
type: three-body
rate-constant: {A: 4.8e+17, b: -1.2, Ea: 17.734}
efficiencies: {O2: 1.32, Ar: 1.4, CO: 2.4, CO2: 2.0, CH4: 2.6, H2: 1.31,
H2O: 15.31, CH2O: 3.29, CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #34; RMG #34
Library reaction: FFCM1(-)
Flux pairs: CHO, H; CHO, CO;
- equation: H + CHO <=> H2 + CO # Reaction 35
rate-constant: {A: 8.482e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #35; RMG #35
Library reaction: FFCM1(-)
Flux pairs: CHO, CO; H, H2;
- equation: O + CHO <=> H + CO2 # Reaction 36
rate-constant: {A: 3.001e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #36; RMG #36
Library reaction: FFCM1(-)
Flux pairs: CHO, CO2; O, H;
- equation: CHO + O2 <=> HO2 + CO # Reaction 37
rate-constant: {A: 7.562e+10, b: 0.521, Ea: -0.521}
note: |-
Reaction index: Chemkin #37; RMG #37
Library reaction: FFCM1(-)
Flux pairs: CHO, CO; O2, HO2;
- equation: CHO + CH3 <=> CO + CH4 # Reaction 38
rate-constant: {A: 5.3e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #38; RMG #38
Library reaction: FFCM1(-)
Flux pairs: CHO, CO; CH3, CH4;
- equation: C2H2-2 + O2 <=> CHO + CHO # Reaction 39
rate-constant: {A: 1.124e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #39; RMG #39
Library reaction: FFCM1(-)
Flux pairs: C2H2-2, CHO; O2, CHO;
- equation: CHO + CH2-1 <=> CH3 + CO # Reaction 40
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #40; RMG #40
Template reaction: CO_Disproportionation
Flux pairs: CH2-1, CH3; CHO, CO;
Estimated using template [Y_1centerbirad;HCO] for rate rule [CH2_triplet;HCO]
Euclidian distance = 1.0
family: CO_Disproportionation
- equation: H + O2 <=> O + HO # Reaction 41
rate-constant: {A: 9.841e+13, b: 0.0, Ea: 15.31}
note: |-
Reaction index: Chemkin #41; RMG #41
Library reaction: FFCM1(-)
Flux pairs: O2, HO; H, O;
- equation: O + H2 <=> H + HO # Reaction 42
duplicate: true
rate-constant: {A: 3.848e+12, b: 0.0, Ea: 7.95}
note: |-
Reaction index: Chemkin #42; RMG #42
Library reaction: FFCM1(-)
- equation: O + H2 <=> H + HO # Reaction 43
duplicate: true
rate-constant: {A: 6.687e+14, b: 0.0, Ea: 19.18}
note: |-
Reaction index: Chemkin #43; RMG #42
Library reaction: FFCM1(-)
- equation: H + O + M <=> HO + M # Reaction 44
type: three-body
rate-constant: {A: 4.71e+18, b: -1.0, Ea: 0.0}
efficiencies: {Ar: 0.75, CO: 2.52, CO2: 5.01, CH4: 2.0, H2: 2.5, H2O: 15.8,
CH2O: 2.5, CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #44; RMG #44
Library reaction: FFCM1(-)
Flux pairs: H, HO; O, HO;
- equation: H + HO2 <=> HO + HO # Reaction 45
rate-constant: {A: 5.888e+13, b: 0.0, Ea: 0.3}
note: |-
Reaction index: Chemkin #45; RMG #45
Library reaction: FFCM1(-)
Flux pairs: HO2, HO; H, HO;
- equation: O + HO2 <=> HO + O2 # Reaction 46
rate-constant: {A: 1.609e+13, b: 0.0, Ea: -0.445}
note: |-
Reaction index: Chemkin #46; RMG #46
Library reaction: FFCM1(-)
Flux pairs: HO2, O2; O, HO;
- equation: HO + CO <=> H + CO2 # Reaction 47
duplicate: true
rate-constant: {A: 6.187e+04, b: 2.053, Ea: -0.356}
note: |-
Reaction index: Chemkin #47; RMG #47
Library reaction: FFCM1(-)
- equation: HO + CO <=> H + CO2 # Reaction 48
duplicate: true
rate-constant: {A: 5.017e+12, b: -0.664, Ea: 0.332}
note: |-
Reaction index: Chemkin #48; RMG #47
Library reaction: FFCM1(-)
- equation: HO2 + CO <=> HO + CO2 # Reaction 49
rate-constant: {A: 1.57e+05, b: 2.18, Ea: 17.944}
note: |-
Reaction index: Chemkin #49; RMG #49
Library reaction: FFCM1(-)
Flux pairs: CO, CO2; HO2, HO;
- equation: O + CHO <=> HO + CO # Reaction 50
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #50; RMG #50
Library reaction: FFCM1(-)
Flux pairs: CHO, CO; O, HO;
- equation: CH2-1 + O2 <=> H + HO + CO # Reaction 51
rate-constant: {A: 2.643e+12, b: 0.0, Ea: 1.0}
note: |-
Reaction index: Chemkin #51; RMG #51
Library reaction: FFCM1(-)
Flux pairs: CH2-1, CO; O2, H; O2, HO;
- equation: O + CH4 <=> HO + CH3 # Reaction 52
rate-constant: {A: 6.786e+08, b: 1.56, Ea: 8.485}
note: |-
Reaction index: Chemkin #52; RMG #52
Library reaction: FFCM1(-)
Flux pairs: CH4, CH3; O, HO;
- equation: HO + C2H2-1 <=> CH3 + CO # Reaction 53
rate-constant: {A: 6.14e+05, b: 1.62, Ea: -0.731}
note: |-
Reaction index: Chemkin #53; RMG #53
Library reaction: FFCM1(-)
Flux pairs: C2H2-1, CO; HO, CH3;
- equation: HO + HO <=> H2 + O2 # Reaction 54
rate-constant: {A: 2.0e+11, b: 0.51, Ea: 50.5}
note: |-
Reaction index: Chemkin #54; RMG #54
Library reaction: BurkeH2O2inArHe
Flux pairs: HO, O2; HO, H2;
- equation: O + HO + M <=> HO2 + M # Reaction 55
type: three-body
rate-constant: {A: 1.0e+15, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #55; RMG #55
Library reaction: BurkeH2O2inArHe
Flux pairs: O, HO2; HO, HO2;
- equation: HO + H2 <=> H + H2O # Reaction 56
rate-constant: {A: 2.256e+08, b: 1.51, Ea: 3.437}
note: |-
Reaction index: Chemkin #56; RMG #56
Library reaction: FFCM1(-)
Flux pairs: HO, H2O; H2, H;
- equation: HO + HO <=> O + H2O # Reaction 57
rate-constant: {A: 3.161e+04, b: 2.42, Ea: -1.928}
note: |-
Reaction index: Chemkin #57; RMG #57
Library reaction: FFCM1(-)
Flux pairs: HO, H2O; HO, O;
- equation: H2O + M <=> H + HO + M # Reaction 58
type: three-body
rate-constant: {A: 6.06e+27, b: -3.322, Ea: 120.8}
efficiencies: {O2: 1.5, Ar: 1.23, CO: 2.4, CO2: 4.67, CH4: 2.0, H2: 3.77,
H2O: 0.0, CH2O: 2.5, CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #58; RMG #58
Library reaction: FFCM1(-)
Flux pairs: H2O, H; H2O, HO;
- equation: H2O + H2O <=> H + HO + H2O # Reaction 59
rate-constant: {A: 7.528e+25, b: -2.44, Ea: 120.2}
note: |-
Reaction index: Chemkin #59; RMG #59
Library reaction: FFCM1(-)
Flux pairs: H2O, H2O; H2O, H; H2O, HO;
- equation: H + HO2 <=> O + H2O # Reaction 60
rate-constant: {A: 1.632e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #60; RMG #60
Library reaction: FFCM1(-)
Flux pairs: HO2, H2O; H, O;
- equation: HO + HO2 <=> H2O + O2 # Reaction 61
duplicate: true
rate-constant: {A: 7.347e+12, b: 0.0, Ea: -1.093}
note: |-
Reaction index: Chemkin #61; RMG #61
Library reaction: FFCM1(-)
- equation: HO + HO2 <=> H2O + O2 # Reaction 62
duplicate: true
rate-constant: {A: 4.534e+14, b: 0.0, Ea: 10.93}
note: |-
Reaction index: Chemkin #62; RMG #61
Library reaction: FFCM1(-)
- equation: HO + CHO <=> H2O + CO # Reaction 63
rate-constant: {A: 1.199e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #63; RMG #63
Library reaction: FFCM1(-)
Flux pairs: CHO, CO; HO, H2O;
- equation: CH2-1 + O2 <=> H2O + CO # Reaction 64
rate-constant: {A: 5.2e+11, b: 0.0, Ea: 1.0}
note: |-
Reaction index: Chemkin #64; RMG #64
Library reaction: FFCM1(-)
Flux pairs: CH2-1, CO; O2, H2O;
- equation: H2O + CH2-2 <=> H2O + CH2-1 # Reaction 65
rate-constant: {A: 1.51e+13, b: 0.0, Ea: -0.431}
note: |-
Reaction index: Chemkin #65; RMG #65
Library reaction: FFCM1(-)
Flux pairs: CH2-2, CH2-1; H2O, H2O;
- equation: HO + CH3 <=> H2O + CH2-1 # Reaction 66
rate-constant: {A: 4.464e+04, b: 2.57, Ea: 3.998}
note: |-
Reaction index: Chemkin #66; RMG #66
Library reaction: FFCM1(-)
Flux pairs: CH3, CH2-1; HO, H2O;
- equation: HO + CH3 <=> H2O + CH2-2 # Reaction 67
rate-constant: {A: 7.81e+15, b: -0.91, Ea: 0.546}
note: |-
Reaction index: Chemkin #67; RMG #67
Library reaction: FFCM1(-)
Flux pairs: CH3, CH2-2; HO, H2O;
- equation: HO + CH4 <=> H2O + CH3 # Reaction 68
rate-constant: {A: 9.839e+05, b: 2.182, Ea: 2.446}
note: |-
Reaction index: Chemkin #68; RMG #68
Library reaction: FFCM1(-)
Flux pairs: CH4, CH3; HO, H2O;
- equation: O + H2O <=> H2 + O2 # Reaction 69
rate-constant: {A: 1.07e+10, b: 0.97, Ea: 68.7}
note: |-
Reaction index: Chemkin #69; RMG #69
Library reaction: BurkeH2O2inArHe
Flux pairs: H2O, O2; O, H2;
- equation: HO + CH2-1 <=> H + CH2O # Reaction 70
rate-constant: {A: 2.899e+13, b: 0.12, Ea: -0.162}
note: |-
Reaction index: Chemkin #70; RMG #70
Library reaction: FFCM1(-)
Flux pairs: CH2-1, CH2O; HO, H;
- equation: HO2 + CH2-1 <=> HO + CH2O # Reaction 71
rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #71; RMG #71
Library reaction: FFCM1(-)
Flux pairs: CH2-1, CH2O; HO2, HO;
- equation: CH2-1 + O2 <=> O + CH2O # Reaction 72
rate-constant: {A: 1.6e+12, b: 0.0, Ea: 1.0}
note: |-
Reaction index: Chemkin #72; RMG #72
Library reaction: FFCM1(-)
Flux pairs: CH2-1, CH2O; O2, O;
- equation: HO + CH2-2 <=> H + CH2O # Reaction 73
rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #73; RMG #73
Library reaction: FFCM1(-)
Flux pairs: CH2-2, CH2O; HO, H;
- equation: H2O + CH2-2 <=> H2 + CH2O # Reaction 74
rate-constant: {A: 6.67e+21, b: -3.134, Ea: 3.3}
note: |-
Reaction index: Chemkin #74; RMG #74
Library reaction: FFCM1(-)
Flux pairs: CH2-2, CH2O; H2O, H2;
- equation: CH2-2 + CO2 <=> CH2O + CO # Reaction 75
rate-constant: {A: 6.62e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #75; RMG #75
Library reaction: FFCM1(-)
Flux pairs: CO2, CO; CH2-2, CH2O;
- equation: H + CHO (+M) <=> CH2O (+M) # Reaction 76
type: falloff
low-P-rate-constant: {A: 4.19e+34, b: -5.533, Ea: 6.128}
high-P-rate-constant: {A: 1.913e+14, b: -0.033, Ea: -0.142}
Troe: {A: 0.782, T3: 271.0, T1: 2760.0, T2: 6570.0}
efficiencies: {Ar: 0.79, CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.84,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #76; RMG #76
Library reaction: FFCM1(-)
Flux pairs: H, CH2O; CHO, CH2O;
- equation: CH2O (+M) <=> H2 + CO (+M) # Reaction 77
type: falloff
low-P-rate-constant: {A: 4.4e+38, b: -6.1, Ea: 94.0}
high-P-rate-constant: {A: 3.7e+13, b: 0.0, Ea: 71.976}
Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04}
efficiencies: {Ar: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #77; RMG #77
Library reaction: FFCM1(-)
Flux pairs: CH2O, H2; CH2O, CO;
- equation: H + CH2O <=> H2 + CHO # Reaction 78
rate-constant: {A: 7.149e+07, b: 1.9, Ea: 2.742}
note: |-
Reaction index: Chemkin #78; RMG #78
Library reaction: FFCM1(-)
Flux pairs: CH2O, CHO; H, H2;
- equation: O + CH2O <=> HO + CHO # Reaction 79
rate-constant: {A: 4.244e+11, b: 0.57, Ea: 2.762}
note: |-
Reaction index: Chemkin #79; RMG #79
Library reaction: FFCM1(-)
Flux pairs: CH2O, CHO; O, HO;
- equation: HO + CH2O <=> H2O + CHO # Reaction 80
rate-constant: {A: 8.338e+07, b: 1.63, Ea: -1.055}
note: |-
Reaction index: Chemkin #80; RMG #80
Library reaction: FFCM1(-)
Flux pairs: CH2O, CHO; HO, H2O;
- equation: CH2O + O2 <=> HO2 + CHO # Reaction 81
rate-constant: {A: 3.297e+05, b: 2.5, Ea: 36.46}
note: |-
Reaction index: Chemkin #81; RMG #81
Library reaction: FFCM1(-)
Flux pairs: CH2O, CHO; O2, HO2;
- equation: CH2-1 + CH2O <=> CHO + CH3 # Reaction 82
rate-constant: {A: 0.074, b: 4.21, Ea: 1.12}
note: |-
Reaction index: Chemkin #82; RMG #82
Library reaction: FFCM1(-)
Flux pairs: CH2O, CHO; CH2-1, CH3;
- equation: CH2O + CH2-2 <=> CHO + CH3 # Reaction 83
rate-constant: {A: 1.33e+13, b: 0.0, Ea: -0.55}
note: |-
Reaction index: Chemkin #83; RMG #83
Library reaction: FFCM1(-)
Flux pairs: CH2O, CHO; CH2-2, CH3;
- equation: O + CH3 <=> H + CH2O # Reaction 84
rate-constant: {A: 5.722e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #84; RMG #84
Library reaction: FFCM1(-)
Flux pairs: CH3, CH2O; O, H;
- equation: HO + CH3 <=> H2 + CH2O # Reaction 85
rate-constant: {A: 2.735e+09, b: 0.734, Ea: -2.177}
note: |-
Reaction index: Chemkin #85; RMG #85
Library reaction: FFCM1(-)
Flux pairs: CH3, CH2O; HO, H2;
- equation: CH3 + O2 <=> HO + CH2O # Reaction 86
rate-constant: {A: 99.77, b: 2.86, Ea: 9.768}
note: |-
Reaction index: Chemkin #86; RMG #86
Library reaction: FFCM1(-)
Flux pairs: CH3, CH2O; O2, HO;
- equation: CH3 + CH2O <=> CHO + CH4 # Reaction 87
rate-constant: {A: 32.13, b: 3.36, Ea: 4.31}
note: |-
Reaction index: Chemkin #87; RMG #87
Library reaction: FFCM1(-)
Flux pairs: CH2O, CHO; CH3, CH4;
- equation: CH3 + O2 (+M) <=> CH3O2-2 (+M) # Reaction 88
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.044, -0.09691, -0.05151, -0.01805]
- [4.399, 0.1199, 0.062, 0.02026]
- [0.2867, -0.01776, -6.668e-03, -7.399e-05]
- [0.1321, -1.959e-03, -2.224e-03, -1.657e-03]
- [0.04727, -8.179e-03, -3.966e-03, -1.139e-03]
- [0.0233, 5.454e-03, 2.326e-03, 3.661e-04]
note: |-
Reaction index: Chemkin #88; RMG #88
PDep reaction: PDepNetwork #4
Flux pairs: CH3, CH3O2-2; O2, CH3O2-2;
- equation: CHO + CHO <=> CH2O + CO # Reaction 89
rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #89; RMG #89
Template reaction: CO_Disproportionation
Flux pairs: CHO, CH2O; CHO, CO;
Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training
This reaction matched rate rule [CO_pri_rad;HCO]
family: CO_Disproportionation
- equation: HO + CH2-1 <=> O + CH3 # Reaction 90
rate-constant: {A: 4.806246e+10, b: 0.75, Ea: -0.445}
note: |-
Reaction index: Chemkin #90; RMG #90
Template reaction: H_Abstraction
Flux pairs: HO, O; CH2-1, CH3;
Estimated using template [Xrad_H;Y_1centerbirad] for rate rule [OH_rad_H;CH2_triplet]
Euclidian distance = 1.41421356237
family: H_Abstraction
- equation: CH3O2-2 (+M) <=> HO + CH2O (+M) # Reaction 91
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.11, 1.466, -0.01427, -2.899e-03]
- [-0.3149, 0.05077, 0.02063, 3.882e-03]
- [-0.08352, -0.01864, -6.836e-03, -8.309e-04]
- [-0.02278, 1.321e-03, 1.894e-05, -2.822e-04]
- [-9.008e-03, 8.655e-04, 4.161e-04, 8.951e-05]
- [-4.006e-03, 7.68e-05, 6.838e-05, 3.922e-05]
note: |-
Reaction index: Chemkin #91; RMG #91
PDep reaction: PDepNetwork #34
Flux pairs: CH3O2-2, HO; CH3O2-2, CH2O;
- equation: CH3O2-2 (+M) <=> HO2 + CH2-1 (+M) # Reaction 92
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-20.62, 1.5, -5.955e-05, -2.811e-05]
- [25.32, 8.465e-05, 5.191e-05, 2.451e-05]
- [-0.3394, -7.901e-06, -4.844e-06, -2.285e-06]
- [-0.1503, 3.578e-06, 2.194e-06, 1.035e-06]
- [-0.06164, 5.041e-07, 3.093e-07, 1.461e-07]
- [-0.02517, -4.505e-08, -2.763e-08, -1.304e-08]
note: |-
Reaction index: Chemkin #92; RMG #92
PDep reaction: PDepNetwork #34
Flux pairs: CH3O2-2, HO2; CH3O2-2, CH2-1;
- equation: CH3 + O2 (+M) <=> CH3O2-1 (+M) # Reaction 93
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.56, 0.7872, -0.1145, 6.875e-03]
- [-0.5288, 0.5774, 0.04917, -0.01665]
- [-0.4813, 0.1175, 0.04496, 3.33e-03]
- [-0.1609, 8.03e-04, 9.522e-03, 3.112e-03]
- [-0.018, -0.02435, -7.221e-04, 1.039e-03]
- [0.0158, -6.342e-03, -2.924e-03, -5.731e-04]
note: |-
Reaction index: Chemkin #93; RMG #93
PDep reaction: PDepNetwork #4
Flux pairs: CH3, CH3O2-1; O2, CH3O2-1;
- equation: CH3O2-2 (+M) <=> CH3O2-1 (+M) # Reaction 94
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-4.725, 1.5, -1.209e-04, -5.709e-05]
- [9.374, 1.887e-04, 1.157e-04, 5.462e-05]
- [-0.08118, -1.828e-05, -1.12e-05, -5.28e-06]
- [-0.04859, 6.065e-06, 3.717e-06, 1.753e-06]
- [-0.02332, 9.42e-08, 5.826e-08, 2.796e-08]
- [-8.943e-03, -4.789e-07, -2.937e-07, -1.387e-07]
note: |-
Reaction index: Chemkin #94; RMG #94
PDep reaction: PDepNetwork #34
Flux pairs: CH3O2-2, CH3O2-1;
- equation: CH3O2-1 (+M) <=> HO2 + CH2-2 (+M) # Reaction 95
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-29.74, 1.499, -3.84e-04, -1.811e-04]
- [33.05, 6.639e-04, 4.068e-04, 1.917e-04]
- [-0.2332, -1.232e-04, -7.537e-05, -3.542e-05]
- [-0.1163, 6.405e-05, 3.918e-05, 1.841e-05]
- [0.02952, -1.015e-04, -6.218e-05, -2.928e-05]
- [1.187e-03, 5.494e-05, 3.362e-05, 1.581e-05]
note: |-
Reaction index: Chemkin #95; RMG #95
PDep reaction: PDepNetwork #53
Flux pairs: CH3O2-1, HO2; CH3O2-1, CH2-2;
- equation: HO2 + CH3 <=> CH3O-1 + HO # Reaction 96
rate-constant: {A: 8.821e+12, b: 0.0, Ea: -0.59}
note: |-
Reaction index: Chemkin #96; RMG #96
Library reaction: FFCM1(-)
Flux pairs: CH3, CH3O-1; HO2, HO;
- equation: CH3 + O2 <=> CH3O-1 + O # Reaction 97
rate-constant: {A: 8.104e+12, b: 0.0, Ea: 28.297}
note: |-
Reaction index: Chemkin #97; RMG #97
Library reaction: FFCM1(-)
Flux pairs: CH3, CH3O-1; O2, O;
- equation: CH3O-1 (+M) <=> H + CH2O (+M) # Reaction 98
type: falloff
low-P-rate-constant: {A: 6.02e+16, b: -0.547, Ea: 18.024}
high-P-rate-constant: {A: 1.13e+10, b: 1.21, Ea: 24.075}
Troe: {A: 0.341, T3: 28.0, T1: 1000.0, T2: 2340.0}
efficiencies: {Ar: 0.85, CO: 1.5, CO2: 2.0, CH4: 2.0, H2: 2.0, H2O: 6.0,
CH2O: 2.5, CH4O: 3.0}
note: |-
Reaction index: Chemkin #98; RMG #98
Library reaction: FFCM1(-)
Flux pairs: CH3O-1, H; CH3O-1, CH2O;
- equation: CH3O-1 + H <=> H2 + CH2O # Reaction 99
rate-constant: {A: 3.79e+13, b: 0.0, Ea: 0.596}
note: |-
Reaction index: Chemkin #99; RMG #99
Library reaction: FFCM1(-)
Flux pairs: CH3O-1, CH2O; H, H2;
- equation: CH3O-1 + H <=> HO + CH3 # Reaction 100
rate-constant: {A: 3.88e+14, b: -0.264, Ea: -0.026}
note: |-
Reaction index: Chemkin #100; RMG #100
Library reaction: FFCM1(-)
Flux pairs: CH3O-1, CH3; H, HO;
- equation: CH3O-1 + H <=> H2O + CH2-2 # Reaction 101
rate-constant: {A: 1.97e+11, b: 0.414, Ea: 0.243}
note: |-
Reaction index: Chemkin #101; RMG #101
Library reaction: FFCM1(-)
Flux pairs: CH3O-1, CH2-2; H, H2O;
- equation: CH3O-1 + O <=> HO + CH2O # Reaction 102
rate-constant: {A: 3.78e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #102; RMG #102
Library reaction: FFCM1(-)
Flux pairs: CH3O-1, CH2O; O, HO;
- equation: CH3O-1 + HO <=> H2O + CH2O # Reaction 103
rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #103; RMG #103
Library reaction: FFCM1(-)
Flux pairs: CH3O-1, CH2O; HO, H2O;
- equation: CH3O-1 + O2 <=> HO2 + CH2O # Reaction 104
rate-constant: {A: 6.32e+10, b: 0.0, Ea: 2.603}
note: |-
Reaction index: Chemkin #104; RMG #104
Library reaction: FFCM1(-)
Flux pairs: CH3O-1, CH2O; O2, HO2;
- equation: CH3O-1 + CH3 <=> CH2O + CH4 # Reaction 105
rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #105; RMG #105
Library reaction: FFCM1(-)
Flux pairs: CH3O-1, CH2O; CH3, CH4;
- equation: CH3O-1 + CO <=> CH3 + CO2 # Reaction 106
rate-constant: {A: 6.0e+12, b: 0.0, Ea: 11.0}
note: |-
Reaction index: Chemkin #106; RMG #106
Library reaction: FFCM1(-)
Flux pairs: CO, CO2; CH3O-1, CH3;
- equation: CH3O-1 + CH2-1 <=> CH3 + CH2O # Reaction 107
rate-constant: {A: 9.03e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #107; RMG #107
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; CH3O-1, CH2O;
Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: CH3O-1 + CHO <=> CH2O + CH2O # Reaction 108
rate-constant: {A: 1.717117e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #108; RMG #108
Template reaction: Disproportionation
Flux pairs: CHO, CH2O; CH3O-1, CH2O;
Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: CH3O2-1 (+M) <=> CH3O-1 + O (+M) # Reaction 109
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-12.03, 1.492, -5.103e-03, -2.364e-03]
- [19.39, 9.531e-03, 5.77e-03, 2.656e-03]
- [-0.2752, -1.528e-03, -9.039e-04, -3.966e-04]
- [-0.1018, 6.91e-04, 4.073e-04, 1.773e-04]
- [0.03345, -1.224e-03, -7.358e-04, -3.336e-04]
- [7.343e-03, 7.115e-04, 4.242e-04, 1.893e-04]
note: |-
Reaction index: Chemkin #109; RMG #109
PDep reaction: PDepNetwork #53
Flux pairs: CH3O2-1, CH3O-1; CH3O2-1, O;
- equation: O + CH3 (+M) <=> CH3O-1 (+M) # Reaction 110
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-2.636, 0.2087, -0.04184, 4.187e-03]
- [13.0, 0.3276, -0.04905, -6.962e-04]
- [-0.1994, 0.1925, -0.01101, -5.357e-03]
- [-0.1329, 0.09353, 5.152e-03, -3.549e-03]
- [-0.07745, 0.0393, 6.892e-03, -8.55e-04]
- [-0.04186, 0.01442, 4.286e-03, 3.97e-04]
note: |-
Reaction index: Chemkin #110; RMG #110
PDep reaction: PDepNetwork #43
Flux pairs: O, CH3O-1; CH3, CH3O-1;
- equation: CH3O-1 + H <=> CH3O-2 + H # Reaction 111
rate-constant: {A: 1.29e+07, b: 1.82, Ea: -0.703}
note: |-
Reaction index: Chemkin #111; RMG #111
Library reaction: FFCM1(-)
Flux pairs: CH3O-1, CH3O-2; H, H;
- equation: CH3O-2 (+M) <=> H + CH2O (+M) # Reaction 112
type: falloff
low-P-rate-constant: {A: 3.01e+13, b: 0.184, Ea: 17.23}
high-P-rate-constant: {A: 7.37e+10, b: 0.811, Ea: 39.58}
Troe: {A: 1.0e-03, T3: 50.0, T1: 600.0, T2: 2780.0}
efficiencies: {Ar: 0.85, CO: 1.5, CO2: 2.0, CH4: 2.0, H2: 2.0, H2O: 5.97,
CH2O: 2.5, CH4O: 3.0}
note: |-
Reaction index: Chemkin #112; RMG #112
Library reaction: FFCM1(-)
Flux pairs: CH3O-2, H; CH3O-2, CH2O;
- equation: CH3O-2 + H <=> H2 + CH2O # Reaction 113
rate-constant: {A: 2.44e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #113; RMG #113
Library reaction: FFCM1(-)
Flux pairs: CH3O-2, CH2O; H, H2;
- equation: CH3O-2 + H <=> HO + CH3 # Reaction 114
rate-constant: {A: 2.006e+13, b: 0.198, Ea: -0.241}
note: |-
Reaction index: Chemkin #114; RMG #114
Library reaction: FFCM1(-)
Flux pairs: CH3O-2, CH3; H, HO;
- equation: CH3O-2 + H <=> H2O + CH2-2 # Reaction 115
rate-constant: {A: 1.28e+11, b: 0.516, Ea: 0.215}
note: |-
Reaction index: Chemkin #115; RMG #115
Library reaction: FFCM1(-)
Flux pairs: CH3O-2, CH2-2; H, H2O;
- equation: CH3O-2 + O <=> HO + CH2O # Reaction 116
rate-constant: {A: 9.03e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #116; RMG #116
Library reaction: FFCM1(-)
Flux pairs: CH3O-2, CH2O; O, HO;
- equation: CH3O-2 + HO <=> H2O + CH2O # Reaction 117
rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #117; RMG #117
Library reaction: FFCM1(-)
Flux pairs: CH3O-2, CH2O; HO, H2O;
- equation: CH3O-2 + O2 <=> HO2 + CH2O # Reaction 118
rate-constant: {A: 7.298e+13, b: 0.0, Ea: 3.736}
note: |-
Reaction index: Chemkin #118; RMG #118
Library reaction: FFCM1(-)
Flux pairs: CH3O-2, CH2O; O2, HO2;
- equation: CH3O-2 + CH3 <=> CH2O + CH4 # Reaction 119
rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #119; RMG #119
Library reaction: FFCM1(-)
Flux pairs: CH3O-2, CH2O; CH3, CH4;
- equation: CH3O-2 + CH2-1 <=> CH3 + CH2O # Reaction 120
rate-constant: {A: 1.21e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #120; RMG #120
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; CH3O-2, CH2O;
Exact match found for rate rule [CH2_triplet;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: CH3O-2 + CHO <=> CH2O + CH2O # Reaction 121
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #121; RMG #121
Template reaction: Disproportionation
Flux pairs: CHO, CH2O; CH3O-2, CH2O;
Exact match found for rate rule [CO_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: CH3O-1 (+M) <=> CH3O-2 (+M) # Reaction 122
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [1.363, 0.4761, -0.07266, 7.19e-03]
- [8.115, 0.6019, -0.02735, -0.01206]
- [-0.251, 0.2369, 0.02896, -7.781e-03]
- [-0.1377, 0.05061, 0.02279, 1.302e-03]
- [-0.04307, -7.758e-03, 6.524e-03, 2.761e-03]
- [-1.113e-03, -0.01302, -1.155e-03, 9.524e-04]
note: |-
Reaction index: Chemkin #122; RMG #122
PDep reaction: PDepNetwork #54
Flux pairs: CH3O-1, CH3O-2;
- equation: HO + CH2-1 (+M) <=> CH3O-2 (+M) # Reaction 123
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [13.14, 0.3098, -0.05713, 4.611e-03]
- [-0.4574, 0.4839, -0.06422, -2.936e-03]
- [-0.3402, 0.2599, -2.012e-03, -0.01008]
- [-0.197, 0.102, 0.02062, -5.466e-03]
- [-0.104, 0.02877, 0.01618, 3.745e-04]
- [-0.05266, 4.217e-03, 6.975e-03, 2.215e-03]
note: |-
Reaction index: Chemkin #123; RMG #123
PDep reaction: PDepNetwork #1106
Flux pairs: HO, CH3O-2; CH2-1, CH3O-2;
- equation: CHO4 (+M) <=> HO2 + CO2 (+M) # Reaction 124
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.425, 0.7379, -0.1071, 1.483e-04]
- [2.905, 0.621, 0.01712, -0.02318]
- [-0.2764, 0.09708, 0.03999, 1.795e-03]
- [-0.07494, -0.01292, 0.01249, 5.411e-03]
- [-0.05205, 8.68e-04, 4.275e-03, 2.161e-03]
- [-0.05288, 9.542e-03, 5.465e-03, 1.066e-03]
note: |-
Reaction index: Chemkin #124; RMG #124
PDep reaction: PDepNetwork #68
Flux pairs: CHO4, HO2; CHO4, CO2;
- equation: CH3 + CH3 <=> C2H5 + H # Reaction 125
rate-constant: {A: 7.621e+12, b: 0.1, Ea: 10.6}
note: |-
Reaction index: Chemkin #125; RMG #125
Library reaction: FFCM1(-)
Flux pairs: CH3, C2H5; CH3, H;
- equation: C2H5 + O <=> CH3 + CH2O # Reaction 126
rate-constant: {A: 4.42e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #126; RMG #126
Library reaction: FFCM1(-)
Flux pairs: C2H5, CH2O; O, CH3;
- equation: CH2-1 + CH3 (+M) <=> C2H5 (+M) # Reaction 127
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [9.478, 0.2026, -0.03072, 1.445e-03]
- [2.961, 0.3618, -0.04831, 3.758e-04]
- [-0.3147, 0.2604, -0.02116, -3.507e-03]
- [-0.2267, 0.1521, 1.314e-03, -4.551e-03]
- [-0.1427, 0.07105, 0.01093, -2.642e-03]
- [-0.08122, 0.02474, 0.01051, -1.317e-04]
note: |-
Reaction index: Chemkin #127; RMG #127
PDep reaction: PDepNetwork #42
Flux pairs: CH2-1, C2H5; CH3, C2H5;
- equation: H + C2H2-1 (+M) <=> C2H3 (+M) # Reaction 128
type: falloff
low-P-rate-constant: {A: 3.63e+27, b: -3.38, Ea: 0.847}
high-P-rate-constant: {A: 5.54e+08, b: 1.64, Ea: 2.096}
Troe: {A: 0.215, T3: 10.7, T1: 1040.0, T2: 2340.0}
efficiencies: {Ar: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #128; RMG #128
Library reaction: FFCM1(-)
Flux pairs: H, C2H3; C2H2-1, C2H3;
- equation: C2H3 + H <=> H2 + C2H2-1 # Reaction 129
rate-constant: {A: 1.21e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #129; RMG #129
Library reaction: FFCM1(-)
Flux pairs: C2H3, C2H2-1; H, H2;
- equation: C2H3 + H <=> H2 + C2H2-2 # Reaction 130
rate-constant: {A: 4.893e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #130; RMG #130
Library reaction: FFCM1(-)
Flux pairs: C2H3, C2H2-2; H, H2;
- equation: C2H3 + HO <=> H2O + C2H2-1 # Reaction 131
rate-constant: {A: 2.1e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #131; RMG #131
Library reaction: FFCM1(-)
Flux pairs: C2H3, C2H2-1; HO, H2O;
- equation: C2H3 + HO <=> CHO + CH3 # Reaction 132
rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #132; RMG #132
Library reaction: FFCM1(-)
Flux pairs: C2H3, CHO; HO, CH3;
- equation: C2H3 + O2 <=> CHO + CH2O # Reaction 133
rate-constant: {A: 3.936e+15, b: -0.959, Ea: 0.58}
note: |-
Reaction index: Chemkin #133; RMG #133
Library reaction: FFCM1(-)
Flux pairs: C2H3, CH2O; O2, CHO;
- equation: C2H3 + O2 <=> HO2 + C2H2-1 # Reaction 134
rate-constant: {A: 44.0, b: 2.95, Ea: 0.186}
note: |-
Reaction index: Chemkin #134; RMG #134
Library reaction: FFCM1(-)
Flux pairs: C2H3, C2H2-1; O2, HO2;
- equation: C2H3 + CH3 <=> CH4 + C2H2-1 # Reaction 135
rate-constant: {A: 9.0e+12, b: 0.0, Ea: -0.765}
note: |-
Reaction index: Chemkin #135; RMG #135
Library reaction: FFCM1(-)
Flux pairs: C2H3, C2H2-1; CH3, CH4;
- equation: C2H3 + CH2-1 <=> CH3 + C2H2-1 # Reaction 136
rate-constant: {A: 3.4e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #136; RMG #136
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C2H3, C2H2-1;
Estimated using template [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [CH2_triplet;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C2H3 + O <=> HO + C2H2-1 # Reaction 137
rate-constant: {A: 3.4e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #137; RMG #137
Template reaction: Disproportionation
Flux pairs: O, HO; C2H3, C2H2-1;
Estimated using template [O_atom_triplet;Cds/H2_d_Rrad] for rate rule [O_atom_triplet;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: CH3 + C2H2-1 (+M) <=> C2H3 + CH2-2 (+M) # Reaction 138
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-20.31, -4.707e-03, -2.868e-03, -1.337e-03]
- [27.92, 5.536e-03, 3.367e-03, 1.565e-03]
- [-0.03828, -8.462e-04, -5.088e-04, -2.311e-04]
- [-6.043e-03, -3.373e-04, -2.074e-04, -9.844e-05]
- [1.955e-04, -2.953e-05, -1.883e-05, -9.543e-06]
- [-6.639e-04, -2.029e-05, -1.228e-05, -5.66e-06]
note: |-
Reaction index: Chemkin #138; RMG #138
PDep reaction: PDepNetwork #29
Flux pairs: C2H2-1, C2H3; CH3, CH2-2;
- equation: C2H3 + CHO <=> CH2O + C2H2-1 # Reaction 139
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #139; RMG #139
Template reaction: Disproportionation
Flux pairs: CHO, CH2O; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [CO_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: H + C2HO <=> CH2-2 + CO # Reaction 140
rate-constant: {A: 1.32e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #140; RMG #140
Library reaction: FFCM1(-)
Flux pairs: C2HO, CO; H, CH2-2;
- equation: O + C2HO <=> H + CO + CO # Reaction 141
rate-constant: {A: 1.73e+14, b: -0.112, Ea: 0.0}
note: |-
Reaction index: Chemkin #141; RMG #141
Library reaction: FFCM1(-)
Flux pairs: C2HO, CO; O, H; O, CO;
- equation: C2HO + O2 <=> HO + CO + CO # Reaction 142
rate-constant: {A: 1.567e+12, b: 0.0, Ea: 0.854}
note: |-
Reaction index: Chemkin #142; RMG #142
Library reaction: FFCM1(-)
Flux pairs: C2HO, CO; O2, HO; O2, CO;
- equation: CH2-1 + C2HO <=> C2H3 + CO # Reaction 143
rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #143; RMG #143
Library reaction: FFCM1(-)
Flux pairs: C2HO, C2H3; CH2-1, CO;
- equation: C2HO + C2HO <=> CO + CO + C2H2-1 # Reaction 144
rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #144; RMG #144
Library reaction: FFCM1(-)
Flux pairs: C2HO, C2H2-1; C2HO, CO; C2HO, CO;
- equation: O + C2H2-1 <=> H + C2HO # Reaction 145
rate-constant: {A: 8.679e+08, b: 1.4, Ea: 2.206}
note: |-
Reaction index: Chemkin #145; RMG #145
Library reaction: FFCM1(-)
Flux pairs: C2H2-1, C2HO; O, H;
- equation: C2H5 + O2 (+M) <=> CH3O2-1 + CH2-2 (+M) # Reaction 146
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-18.32, -1.62e-03, -9.912e-04, -4.662e-04]
- [25.27, -1.051e-03, -6.419e-04, -3.004e-04]
- [-0.1331, -4.06e-04, -2.47e-04, -1.148e-04]
- [-0.1088, -3.715e-04, -2.262e-04, -1.053e-04]
- [-0.06706, -2.957e-04, -1.801e-04, -8.387e-05]
- [-0.03673, -1.414e-04, -8.591e-05, -3.983e-05]
note: |-
Reaction index: Chemkin #146; RMG #146
PDep reaction: PDepNetwork #91
Flux pairs: C2H5, CH3O2-1; O2, CH2-2;
- equation: C2H3 + CH2O <=> C2H4-1 + CHO # Reaction 147
rate-constant: {A: 5400.0, b: 2.81, Ea: 5.862}
note: |-
Reaction index: Chemkin #147; RMG #147
Library reaction: FFCM1(-)
Flux pairs: C2H3, C2H4-1; CH2O, CHO;
- equation: CH2-1 + CH3 <=> C2H4-1 + H # Reaction 148
rate-constant: {A: 9.824e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #148; RMG #148
Library reaction: FFCM1(-)
Flux pairs: CH3, C2H4-1; CH2-1, H;
- equation: CH3 + CH2-2 <=> C2H4-1 + H # Reaction 149
rate-constant: {A: 1.4e+13, b: 0.0, Ea: -0.497}
note: |-
Reaction index: Chemkin #149; RMG #149
Library reaction: FFCM1(-)
Flux pairs: CH2-2, C2H4-1; CH3, H;
- equation: C2H3 + H (+M) <=> C2H4-1 (+M) # Reaction 150
type: falloff
low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3.32}
high-P-rate-constant: {A: 3.88e+13, b: 0.2, Ea: 0.0}
Troe: {A: 0.782, T3: 208.0, T1: 2660.0, T2: 6100.0}
efficiencies: {Ar: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #150; RMG #150
Library reaction: FFCM1(-)
Flux pairs: C2H3, C2H4-1; H, C2H4-1;
- equation: C2H4-1 (+M) <=> H2 + C2H2-2 (+M) # Reaction 151
type: falloff
low-P-rate-constant: {A: 3.71e+16, b: 0.0, Ea: 67.816}
high-P-rate-constant: {A: 3.985e+15, b: 0.0, Ea: 87.06}
efficiencies: {Ar: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.01, H2O: 6.0, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #151; RMG #151
Library reaction: FFCM1(-)
Flux pairs: C2H4-1, H2; C2H4-1, C2H2-2;
- equation: C2H4-1 + H (+M) <=> C2H5 (+M) # Reaction 152
type: falloff
low-P-rate-constant: {A: 2.9e+39, b: -6.642, Ea: 5.769}
high-P-rate-constant: {A: 1.232e+09, b: 1.463, Ea: 1.355}
Troe: {A: 1.569, T3: -9150.0, T1: 299.0, T2: 152.0}
efficiencies: {Ar: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 4.92, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #152; RMG #152
Library reaction: FFCM1(-)
Flux pairs: C2H4-1, C2H5; H, C2H5;
- equation: C2H4-1 + H <=> C2H3 + H2 # Reaction 153
rate-constant: {A: 220.1, b: 3.62, Ea: 11.27}
note: |-
Reaction index: Chemkin #153; RMG #153
Library reaction: FFCM1(-)
Flux pairs: C2H4-1, C2H3; H, H2;
- equation: C2H4-1 + O <=> CHO + CH3 # Reaction 154
rate-constant: {A: 8.355e+06, b: 1.88, Ea: 0.183}
note: |-
Reaction index: Chemkin #154; RMG #154
Library reaction: FFCM1(-)
Flux pairs: C2H4-1, CHO; O, CH3;
- equation: C2H4-1 + O <=> CH2-1 + CH2O # Reaction 155
rate-constant: {A: 1.4e+04, b: 2.62, Ea: 0.459}
note: |-
Reaction index: Chemkin #155; RMG #155
Library reaction: FFCM1(-)
Flux pairs: C2H4-1, CH2O; O, CH2-1;
- equation: C2H4-1 + HO <=> C2H3 + H2O # Reaction 156
rate-constant: {A: 2.144e+04, b: 2.745, Ea: 2.216}
note: |-
Reaction index: Chemkin #156; RMG #156
Library reaction: FFCM1(-)
Flux pairs: C2H4-1, C2H3; HO, H2O;
- equation: C2H4-1 + HO <=> CH3 + CH2O # Reaction 157
rate-constant: {A: 1.78e+05, b: 1.68, Ea: 2.06}
note: |-
Reaction index: Chemkin #157; RMG #157
Library reaction: FFCM1(-)
Flux pairs: C2H4-1, CH2O; HO, CH3;
- equation: C2H4-1 + CH3 <=> C2H3 + CH4 # Reaction 158
rate-constant: {A: 6.02e+07, b: 1.56, Ea: 16.63}
note: |-
Reaction index: Chemkin #158; RMG #158
Library reaction: FFCM1(-)
Flux pairs: C2H4-1, C2H3; CH3, CH4;
- equation: C2H4-1 + O2 <=> C2H3 + HO2 # Reaction 159
rate-constant: {A: 7.1e+13, b: 0.0, Ea: 60.01}
note: |-
Reaction index: Chemkin #159; RMG #159
Library reaction: FFCM1(-)
Flux pairs: C2H4-1, C2H3; O2, HO2;
- equation: C2H5 + H <=> C2H4-1 + H2 # Reaction 160
rate-constant: {A: 1.81e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #160; RMG #160
Library reaction: FFCM1(-)
Flux pairs: C2H5, C2H4-1; H, H2;
- equation: C2H5 + O <=> C2H4-1 + HO # Reaction 161
rate-constant: {A: 2.94e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #161; RMG #161
Library reaction: FFCM1(-)
Flux pairs: C2H5, C2H4-1; O, HO;
- equation: C2H5 + O2 <=> C2H4-1 + HO2 # Reaction 162
rate-constant: {A: 1.355e+07, b: 1.09, Ea: -1.975}
note: |-
Reaction index: Chemkin #162; RMG #162
Library reaction: FFCM1(-)
Flux pairs: C2H5, C2H4-1; O2, HO2;
- equation: C2H5 + CH3 <=> C2H4-1 + CH4 # Reaction 163
rate-constant: {A: 9.0e+11, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #163; RMG #163
Library reaction: FFCM1(-)
Flux pairs: C2H5, C2H4-1; CH3, CH4;
- equation: C2H3 + C2H3 <=> C2H4-1 + C2H2-1 # Reaction 164
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #164; RMG #164
Template reaction: Disproportionation
Flux pairs: C2H3, C2H4-1; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: CH3 + C2H2-1 (+M) <=> C3H5-1 (+M) # Reaction 165
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.519, 0.4605, -0.0395, 8.899e-04]
- [2.12, 0.7029, -0.03217, -4.7e-03]
- [-0.4418, 0.3052, 0.02492, -5.713e-03]
- [-0.2135, 0.04365, 0.02863, 1.153e-03]
- [-0.04476, -0.03429, 7.35e-03, 3.791e-03]
- [0.01763, -0.02576, -4.038e-03, 1.236e-03]
note: |-
Reaction index: Chemkin #165; RMG #165
PDep reaction: PDepNetwork #29
Flux pairs: CH3, C3H5-1; C2H2-1, C3H5-1;
- equation: C3H5-1 (+M) <=> C2H3 + CH2-2 (+M) # Reaction 166
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-31.66, 1.492, -4.671e-03, -2.163e-03]
- [34.93, 9.877e-03, 5.984e-03, 2.759e-03]
- [-0.2736, -2.442e-03, -1.462e-03, -6.587e-04]
- [-0.03781, -2.054e-04, -1.345e-04, -7.12e-05]
- [0.02824, 2.969e-05, 1.83e-05, 8.688e-06]
- [0.0289, -2.798e-05, -1.675e-05, -7.531e-06]
note: |-
Reaction index: Chemkin #166; RMG #166
PDep reaction: PDepNetwork #113
Flux pairs: C3H5-1, C2H3; C3H5-1, CH2-2;
- equation: CH3 + C2H2-1 (+M) <=> C3H4-1 + H (+M) # Reaction 167
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.37, -0.7533, -0.07393, 5.344e-03]
- [5.192, 0.805, 0.02122, -0.01539]
- [0.1405, 0.07745, 0.07033, 1.894e-03]
- [0.01415, -0.104, 5.147e-03, 0.01092]
- [0.02993, -0.04681, -0.02143, 9.856e-04]
- [0.02351, 2.297e-03, -8.807e-03, -3.815e-03]
note: |-
Reaction index: Chemkin #167; RMG #167
PDep reaction: PDepNetwork #29
Flux pairs: C2H2-1, C3H4-1; CH3, H;
- equation: C3H5-1 + O2 <=> C3H4-1 + HO2 # Reaction 168
rate-constant: {A: 5.2e+15, b: -1.26, Ea: 3.31}
note: |-
Reaction index: Chemkin #168; RMG #168
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H4-1; O2, HO2;
Estimated using template [O2b;CH_d_Rrad] for rate rule [O2b;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H4-1 + H (+M) <=> C3H5-1 (+M) # Reaction 169
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.26, 0.3472, -0.03817, 3.402e-04]
- [0.8897, 0.5673, -0.04554, -3.919e-03]
- [-0.341, 0.3133, 1.042e-03, -6.405e-03]
- [-0.1977, 0.1065, 0.01929, -2.472e-03]
- [-0.06926, 6.278e-03, 0.01304, 1.39e-03]
- [-5.895e-03, -0.01724, 2.261e-03, 1.796e-03]
note: |-
Reaction index: Chemkin #169; RMG #169
PDep reaction: PDepNetwork #318
Flux pairs: C3H4-1, C3H5-1; H, C3H5-1;
- equation: C3H5-1 + CH3 <=> C3H4-1 + CH4 # Reaction 170
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #170; RMG #170
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C3H5-1, C3H4-1;
Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CH2-2 + C2H2-1 (+M) <=> C3H4-1 (+M) # Reaction 171
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.89, 0.1169, -0.02062, 7.725e-04]
- [0.4397, 0.2195, -0.037, 8.839e-04]
- [-0.02205, 0.1818, -0.02623, -6.304e-04]
- [-0.09252, 0.1325, -0.01336, -2.02e-03]
- [-0.08489, 0.08442, -2.71e-03, -2.572e-03]
- [-0.06, 0.04651, 3.412e-03, -2.24e-03]
note: |-
Reaction index: Chemkin #171; RMG #171
PDep reaction: PDepNetwork #1101
Flux pairs: CH2-2, C3H4-1; C2H2-1, C3H4-1;
- equation: C3H4-2 (+M) <=> C3H4-1 (+M) # Reaction 172
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.003, 1.011, -0.1604, -0.01323]
- [1.989, 0.3791, 0.06647, -0.01775]
- [-0.2146, 0.07208, 0.0209, 4.212e-03]
- [-0.1038, 0.03445, 3.05e-03, 1.998e-03]
- [-0.09264, 0.03709, 4.188e-03, 8.004e-04]
- [-0.07915, 0.02956, 5.531e-03, 1.281e-03]
note: |-
Reaction index: Chemkin #172; RMG #172
PDep reaction: PDepNetwork #116
Flux pairs: C3H4-2, C3H4-1;
- equation: C2H5 + CH2-1 <=> C2H4-1 + CH3 # Reaction 173
rate-constant: {A: 9.03e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #173; RMG #173
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C2H5, C2H4-1;
Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-1 + CH2-1 <=> C3H4-1 + CH3 # Reaction 174
rate-constant: {A: 1.7e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #174; RMG #174
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C3H5-1, C3H4-1;
Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C3H5-1 + H <=> C3H4-1 + H2 # Reaction 175
rate-constant: {A: 3.394113e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #175; RMG #175
Template reaction: Disproportionation
Flux pairs: H, H2; C3H5-1, C3H4-1;
Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C2H5 + HO <=> C2H4-1 + H2O # Reaction 176
rate-constant: {A: 7.23e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #176; RMG #176
Template reaction: Disproportionation
Flux pairs: HO, H2O; C2H5, C2H4-1;
Exact match found for rate rule [O_pri_rad;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H4-2 (+M) <=> C2H2-2 + CH2-2 (+M) # Reaction 177
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-31.11, 1.463, -0.0223, -9.91e-03]
- [35.98, -6.857e-03, -3.989e-03, -1.691e-03]
- [-0.06047, -0.01103, -6.399e-03, -2.699e-03]
- [-0.081, -1.305e-03, -7.696e-04, -3.352e-04]
- [-0.09935, 4.767e-03, 2.75e-03, 1.145e-03]
- [-0.07912, 6.158e-03, 3.531e-03, 1.45e-03]
note: |-
Reaction index: Chemkin #177; RMG #177
PDep reaction: PDepNetwork #116
Flux pairs: C3H4-2, C2H2-2; C3H4-2, CH2-2;
- equation: C3H4-2 (+M) <=> CH2-2 + C2H2-1 (+M) # Reaction 178
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-15.13, 0.8272, -0.1829, -6.345e-03]
- [22.06, 0.5055, 0.07527, -0.02909]
- [-0.119, 0.1076, 0.05059, 3.65e-03]
- [-0.1816, -1.46e-03, 0.01456, 8.975e-03]
- [-0.1591, -0.01295, 2.937e-04, 4.337e-03]
- [-0.1066, -4.293e-03, -1.239e-03, 9.381e-04]
note: |-
Reaction index: Chemkin #178; RMG #178
PDep reaction: PDepNetwork #116
Flux pairs: C3H4-2, CH2-2; C3H4-2, C2H2-1;
- equation: HO2 + HO2 <=> H2O2 + O2 # Reaction 179
duplicate: true
rate-constant: {A: 1.958e+11, b: 0.0, Ea: -1.409}
note: |-
Reaction index: Chemkin #179; RMG #179
Library reaction: FFCM1(-)
- equation: HO2 + HO2 <=> H2O2 + O2 # Reaction 180
duplicate: true
rate-constant: {A: 1.111e+14, b: 0.0, Ea: 11.04}
note: |-
Reaction index: Chemkin #180; RMG #179
Library reaction: FFCM1(-)
- equation: H2O2 (+M) <=> HO + HO (+M) # Reaction 181
type: falloff
low-P-rate-constant: {A: 2.49e+24, b: -2.3, Ea: 48.75}
high-P-rate-constant: {A: 2.187e+12, b: 0.9, Ea: 48.75}
Troe: {A: 0.58, T3: 30.0, T1: 9.0e+04, T2: 9.0e+04}
efficiencies: {O2: 1.2, Ar: 0.85, CO: 2.8, CO2: 1.6, CH4: 2.0, H2: 3.27,
H2O: 6.63, H2O2: 6.61, CH2O: 2.33, CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #181; RMG #181
Library reaction: FFCM1(-)
Flux pairs: H2O2, HO; H2O2, HO;
- equation: H + H2O2 <=> HO + H2O # Reaction 182
rate-constant: {A: 2.045e+13, b: 0.0, Ea: 3.97}
note: |-
Reaction index: Chemkin #182; RMG #182
Library reaction: FFCM1(-)
Flux pairs: H2O2, H2O; H, HO;
- equation: H + H2O2 <=> H2 + HO2 # Reaction 183
rate-constant: {A: 5.856e+13, b: 0.0, Ea: 7.95}
note: |-
Reaction index: Chemkin #183; RMG #183
Library reaction: FFCM1(-)
Flux pairs: H2O2, HO2; H, H2;
- equation: O + H2O2 <=> HO + HO2 # Reaction 184
rate-constant: {A: 8.513e+06, b: 2.0, Ea: 3.97}
note: |-
Reaction index: Chemkin #184; RMG #184
Library reaction: FFCM1(-)
Flux pairs: H2O2, HO2; O, HO;
- equation: HO + H2O2 <=> H2O + HO2 # Reaction 185
duplicate: true
rate-constant: {A: 1.565e+12, b: 0.0, Ea: 0.318}
note: |-
Reaction index: Chemkin #185; RMG #185
Library reaction: FFCM1(-)
- equation: HO + H2O2 <=> H2O + HO2 # Reaction 186
duplicate: true
rate-constant: {A: 7.34e+13, b: 0.0, Ea: 7.27}
note: |-
Reaction index: Chemkin #186; RMG #185
Library reaction: FFCM1(-)
- equation: H2O2 + CH2-2 <=> CH3O-1 + HO # Reaction 187
rate-constant: {A: 1.29e+14, b: -0.138, Ea: 0.0}
note: |-
Reaction index: Chemkin #187; RMG #187
Library reaction: FFCM1(-)
Flux pairs: CH2-2, CH3O-1; H2O2, HO;
- equation: HO2 + CH2O <=> H2O2 + CHO # Reaction 188
rate-constant: {A: 7.111e+04, b: 2.5, Ea: 10.21}
note: |-
Reaction index: Chemkin #188; RMG #188
Library reaction: FFCM1(-)
Flux pairs: CH2O, CHO; HO2, H2O2;
- equation: HO2 + CH4 <=> H2O2 + CH3 # Reaction 189
rate-constant: {A: 4.778e+04, b: 2.5, Ea: 21.0}
note: |-
Reaction index: Chemkin #189; RMG #189
Library reaction: FFCM1(-)
Flux pairs: CH4, CH3; HO2, H2O2;
- equation: H + HO2 + M <=> H2O2 + M # Reaction 190
type: three-body
rate-constant: {A: 6.0e+14, b: 1.25, Ea: -0.27}
note: |-
Reaction index: Chemkin #190; RMG #190
Library reaction: BurkeH2O2inArHe
Flux pairs: H, H2O2; HO2, H2O2;
- equation: O + H2O2 <=> H2O + O2 # Reaction 191
rate-constant: {A: 8.43e+11, b: 0.0, Ea: 3.97}
note: |-
Reaction index: Chemkin #191; RMG #191
Library reaction: BurkeH2O2inArHe
Flux pairs: H2O2, O2; O, H2O;
- equation: H2O2 + CH2-1 <=> HO2 + CH3 # Reaction 192
rate-constant: {A: 1.74e+13, b: 0.0, Ea: 4.75}
note: |-
Reaction index: Chemkin #192; RMG #192
Template reaction: H_Abstraction
Flux pairs: H2O2, HO2; CH2-1, CH3;
Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [H2O2;CH2_triplet]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: CH3 + CH3 (+M) <=> C2H6 (+M) # Reaction 193
type: falloff
low-P-rate-constant: {A: 1.77e+50, b: -9.67, Ea: 6.22}
high-P-rate-constant: {A: 1.844e+16, b: -0.97, Ea: 0.62}
Troe: {A: 0.5325, T3: 151.0, T1: 1040.0, T2: 4970.0}
efficiencies: {O2: 1.0, Ar: 0.69, CO: 1.5, CO2: 2.0, CH4: 1.99, H2O: 6.0,
CH2O: 2.5, CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #193; RMG #193
Library reaction: FFCM1(-)
Flux pairs: CH3, C2H6; CH3, C2H6;
- equation: C2H5 + H (+M) <=> C2H6 (+M) # Reaction 194
type: falloff
low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6.685}
high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1.58}
Troe: {A: 0.842, T3: 125.0, T1: 2220.0, T2: 6880.0}
efficiencies: {Ar: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #194; RMG #194
Library reaction: FFCM1(-)
Flux pairs: C2H5, C2H6; H, C2H6;
- equation: C2H5 + CH2O <=> C2H6 + CHO # Reaction 195
rate-constant: {A: 5500.0, b: 2.81, Ea: 5.86}
note: |-
Reaction index: Chemkin #195; RMG #195
Library reaction: FFCM1(-)
Flux pairs: C2H5, C2H6; CH2O, CHO;
- equation: C2H6 + H <=> C2H5 + H2 # Reaction 196
rate-constant: {A: 1.133e+08, b: 1.9, Ea: 7.53}
note: |-
Reaction index: Chemkin #196; RMG #196
Library reaction: FFCM1(-)
Flux pairs: C2H6, C2H5; H, H2;
- equation: C2H6 + O <=> C2H5 + HO # Reaction 197
rate-constant: {A: 1.763e+05, b: 2.8, Ea: 5.803}
note: |-
Reaction index: Chemkin #197; RMG #197
Library reaction: FFCM1(-)
Flux pairs: C2H6, C2H5; O, HO;
- equation: C2H6 + HO <=> C2H5 + H2O # Reaction 198
rate-constant: {A: 9.463e+06, b: 2.0, Ea: 0.994}
note: |-
Reaction index: Chemkin #198; RMG #198
Library reaction: FFCM1(-)
Flux pairs: C2H6, C2H5; HO, H2O;
- equation: C2H6 + CH2-2 <=> C2H5 + CH3 # Reaction 199
rate-constant: {A: 3.3e+13, b: 0.0, Ea: -0.66}
note: |-
Reaction index: Chemkin #199; RMG #199
Library reaction: FFCM1(-)
Flux pairs: C2H6, C2H5; CH2-2, CH3;
- equation: C2H6 + CH3 <=> C2H5 + CH4 # Reaction 200
duplicate: true
rate-constant: {A: 5.6e+10, b: 0.0, Ea: 9.42}
note: |-
Reaction index: Chemkin #200; RMG #200
Library reaction: FFCM1(-)
- equation: C2H6 + CH3 <=> C2H5 + CH4 # Reaction 201
duplicate: true
rate-constant: {A: 8.299e+14, b: 0.0, Ea: 22.26}
note: |-
Reaction index: Chemkin #201; RMG #200
Library reaction: FFCM1(-)
- equation: C2H6 + O2 <=> C2H5 + HO2 # Reaction 202
rate-constant: {A: 7.29e+05, b: 2.5, Ea: 49.16}
note: |-
Reaction index: Chemkin #202; RMG #202
Library reaction: FFCM1(-)
Flux pairs: C2H6, C2H5; O2, HO2;
- equation: C2H6 + HO2 <=> C2H5 + H2O2 # Reaction 203
rate-constant: {A: 1.1e+05, b: 2.5, Ea: 16.85}
note: |-
Reaction index: Chemkin #203; RMG #203
Library reaction: FFCM1(-)
Flux pairs: C2H6, C2H5; HO2, H2O2;
- equation: C2H6 + CH2-1 <=> C2H5 + CH3 # Reaction 204
rate-constant: {A: 1.157245e+11, b: 0.933, Ea: 12.427}
note: |-
Reaction index: Chemkin #204; RMG #204
Template reaction: H_Abstraction
Flux pairs: C2H6, C2H5; CH2-1, CH3;
Estimated using template [C/H3/Cs\H3;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: H_Abstraction
- equation: CH2-2 + CH4 (+M) <=> C2H6 (+M) # Reaction 205
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.68, 0.1031, -0.02089, 8.417e-04]
- [-0.09711, 0.1963, -0.03857, 1.114e-03]
- [-0.1392, 0.1696, -0.03007, -3.023e-04]
- [-0.1239, 0.1328, -0.01909, -1.892e-03]
- [-0.09582, 0.094, -8.792e-03, -2.993e-03]
- [-0.06654, 0.05973, -1.502e-03, -3.25e-03]
note: |-
Reaction index: Chemkin #205; RMG #205
PDep reaction: PDepNetwork #40
Flux pairs: CH2-2, C2H6; CH4, C2H6;
- equation: CH3 + CH2O (+M) <=> CH3O-2 + CH2-2 (+M) # Reaction 206
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-22.77, -3.145e-04, -1.928e-04, -9.101e-05]
- [29.88, 3.203e-04, 1.964e-04, 9.264e-05]
- [0.08405, -1.118e-04, -6.852e-05, -3.231e-05]
- [8.686e-03, 2.411e-07, 1.342e-07, 5.078e-08]
- [-2.917e-03, 1.23e-05, 7.547e-06, 3.564e-06]
- [-2.298e-03, 1.033e-05, 6.335e-06, 2.991e-06]
note: |-
Reaction index: Chemkin #206; RMG #206
PDep reaction: PDepNetwork #44
Flux pairs: CH2O, CH3O-2; CH3, CH2-2;
- equation: CH3 + CH2O (+M) <=> CH3O-1 + CH2-1 (+M) # Reaction 207
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-21.68, -3.216e-04, -1.972e-04, -9.306e-05]
- [29.85, 3.245e-04, 1.989e-04, 9.383e-05]
- [0.1033, -1.119e-04, -6.858e-05, -3.234e-05]
- [0.02958, -4.315e-09, -1.638e-08, -2.038e-08]
- [6.905e-03, 1.282e-05, 7.861e-06, 3.712e-06]
- [1.587e-03, 1.091e-05, 6.69e-06, 3.159e-06]
note: |-
Reaction index: Chemkin #207; RMG #207
PDep reaction: PDepNetwork #44
Flux pairs: CH2O, CH3O-1; CH3, CH2-1;
- equation: C2H5 + CHO <=> C2H4-1 + CH2O # Reaction 208
rate-constant: {A: 9.517315e+13, b: -0.096, Ea: -1.0e-03}
note: |-
Reaction index: Chemkin #208; RMG #208
Template reaction: Disproportionation
Flux pairs: CHO, C2H4-1; C2H5, CH2O;
Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
Ea raised from -0.0 to -0.0 kJ/mol.
- equation: C2H3 + CH3O-2 <=> C2H4-1 + CH2O # Reaction 209
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #209; RMG #209
Template reaction: Disproportionation
Flux pairs: C2H3, C2H4-1; CH3O-2, CH2O;
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: CH3O-1 + C2H3 <=> C2H4-1 + CH2O # Reaction 210
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #210; RMG #210
Template reaction: Disproportionation
Flux pairs: C2H3, C2H4-1; CH3O-1, CH2O;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H5 + CH3O-2 <=> C2H6 + CH2O # Reaction 211
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #211; RMG #211
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; CH3O-2, CH2O;
Exact match found for rate rule [C_rad/H2/Cs;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: CH3O-1 + C2H5 <=> C2H6 + CH2O # Reaction 212
rate-constant: {A: 6.9e+13, b: -0.35, Ea: 0.0}
note: |-
Reaction index: Chemkin #212; RMG #212
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; CH3O-1, CH2O;
Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H3 + CHO <=> C2H4-1 + CO # Reaction 213
rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #213; RMG #213
Template reaction: CO_Disproportionation
Flux pairs: C2H3, C2H4-1; CHO, CO;
Matched reaction 6 HCO + C2H3 <=> CO + C2H4 in CO_Disproportionation/training
This reaction matched rate rule [Cd_pri_rad;HCO]
family: CO_Disproportionation
- equation: C2H3 + C2H5 <=> C2H4-1 + C2H4-1 # Reaction 214
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #214; RMG #214
Template reaction: Disproportionation
Flux pairs: C2H3, C2H4-1; C2H5, C2H4-1;
Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H5 + C2H5 <=> C2H4-1 + C2H6 # Reaction 215
rate-constant: {A: 6.9e+13, b: -0.35, Ea: 0.0}
note: |-
Reaction index: Chemkin #215; RMG #215
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C2H5, C2H4-1;
Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: HO2 + CH3 (+M) <=> CH3O2-1 + H (+M) # Reaction 216
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [2.107, -0.0681, -0.03841, -0.01528]
- [6.793, 0.08123, 0.04485, 0.01699]
- [0.3381, -0.01038, -4.517e-03, -6.303e-04]
- [0.1391, -3.076e-03, -2.105e-03, -1.134e-03]
- [0.04571, -1.51e-03, -9.379e-04, -4.614e-04]
- [0.01355, -4.913e-04, -2.877e-04, -1.258e-04]
note: |-
Reaction index: Chemkin #216; RMG #216
PDep reaction: PDepNetwork #41
Flux pairs: CH3, CH3O2-1; HO2, H;
- equation: HO2 + CH3 (+M) <=> CH3O2-2 + H (+M) # Reaction 217
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-1.099, -0.04293, -0.02499, -0.01063]
- [11.01, 0.05131, 0.02947, 0.01217]
- [0.3981, -7.492e-03, -3.808e-03, -1.125e-03]
- [0.1316, -1.358e-03, -9.607e-04, -5.539e-04]
- [0.03765, -8.929e-04, -5.422e-04, -2.542e-04]
- [0.01113, -4.037e-04, -2.387e-04, -1.05e-04]
note: |-
Reaction index: Chemkin #217; RMG #217
PDep reaction: PDepNetwork #41
Flux pairs: CH3, CH3O2-2; HO2, H;
- equation: HO2 + CH3 (+M) <=> H2O2 + CH2-2 (+M) # Reaction 218
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-1.61, -0.04253, -0.02481, -0.01059]
- [10.93, 0.04964, 0.02856, 0.01183]
- [0.1528, -6.419e-03, -3.221e-03, -9.077e-04]
- [0.06262, -1.192e-03, -8.408e-04, -4.83e-04]
- [0.02185, -1.024e-03, -6.187e-04, -2.863e-04]
- [6.84e-03, -5.072e-04, -3.028e-04, -1.358e-04]
note: |-
Reaction index: Chemkin #218; RMG #218
PDep reaction: PDepNetwork #41
Flux pairs: CH3, CH2-2; HO2, H2O2;
- equation: C2H5 + CHO <=> C2H6 + CO # Reaction 219
rate-constant: {A: 4.3e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #219; RMG #219
Template reaction: CO_Disproportionation
Flux pairs: C2H5, C2H6; CHO, CO;
Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training
This reaction matched rate rule [C_rad/H2/Cs;HCO]
family: CO_Disproportionation
- equation: C2H3 + H2O2 <=> C2H4-1 + HO2 # Reaction 220
rate-constant: {A: 2.0, b: 3.52, Ea: -7.48}
note: |-
Reaction index: Chemkin #220; RMG #220
Template reaction: H_Abstraction
Flux pairs: H2O2, HO2; C2H3, C2H4-1;
Estimated using template [H2O2;Cd_pri_rad] for rate rule [H2O2;Cd_Cd\H2_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C2H4-1 + HO2 (+M) <=> CH3O2-1 + CH2-2 (+M) # Reaction 221
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-24.78, -1.578e-03, -9.659e-04, -4.544e-04]
- [30.81, -9.768e-04, -5.964e-04, -2.792e-04]
- [0.196, -3.475e-04, -2.113e-04, -9.818e-05]
- [0.01479, -3.291e-04, -2.004e-04, -9.334e-05]
- [-0.01545, -2.668e-04, -1.626e-04, -7.576e-05]
- [-0.01473, -1.232e-04, -7.489e-05, -3.473e-05]
note: |-
Reaction index: Chemkin #221; RMG #221
PDep reaction: PDepNetwork #155
Flux pairs: C2H4-1, CH3O2-1; HO2, CH2-2;
- equation: C2H4-1 + CH3 (+M) <=> C2H5 + CH2-2 (+M) # Reaction 222
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-20.35, -0.05093, -0.02935, -0.01222]
- [27.86, 0.06057, 0.0343, 0.01374]
- [0.01474, -0.01118, -5.715e-03, -1.737e-03]
- [-4.387e-03, -3.759e-03, -2.426e-03, -1.23e-03]
- [-4.507e-03, -1.644e-05, -7.254e-05, -9.303e-05]
- [-2.885e-03, 2.738e-04, 1.768e-04, 9.039e-05]
note: |-
Reaction index: Chemkin #222; RMG #222
PDep reaction: PDepNetwork #121
Flux pairs: C2H4-1, C2H5; CH3, CH2-2;
- equation: C2H4-1 + CH3 (+M) <=> C2H5 + CH2-1 (+M) # Reaction 223
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-19.32, -0.05013, -0.02893, -0.01208]
- [28.12, 0.05918, 0.03357, 0.01349]
- [-4.789e-03, -0.01081, -5.546e-03, -1.701e-03]
- [-0.01624, -3.714e-03, -2.389e-03, -1.207e-03]
- [-0.01099, -8.913e-05, -1.122e-04, -1.071e-04]
- [-5.95e-03, 2.883e-04, 1.834e-04, 9.16e-05]
note: |-
Reaction index: Chemkin #223; RMG #223
PDep reaction: PDepNetwork #121
Flux pairs: C2H4-1, C2H5; CH3, CH2-1;
- equation: C2H3 + HO <=> C2H3O-1 + H # Reaction 224
rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #224; RMG #224
Library reaction: FFCM1(-)
Flux pairs: C2H3, C2H3O-1; HO, H;
- equation: C2H3O-1 (+M) <=> CH3 + CO (+M) # Reaction 225
type: falloff
low-P-rate-constant: {A: 5.65e+18, b: -0.97, Ea: 14.585}
high-P-rate-constant: {A: 1.07e+12, b: 0.63, Ea: 16.895}
Troe: {A: 0.36, T3: 122.0, T1: 5.0e+04, T2: 1.69e+04}
efficiencies: {CO: 1.5, CO2: 2.0, CH4: 2.0, C2H2-1: 3.0, H2: 2.0, H2O: 6.0,
CH2O: 2.5, CH4O: 3.0, C2H4-1: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #225; RMG #225
Library reaction: FFCM1(-)
Flux pairs: C2H3O-1, CH3; C2H3O-1, CO;
- equation: C2H3O-1 + H <=> CHO + CH3 # Reaction 226
rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #226; RMG #226
Library reaction: FFCM1(-)
Flux pairs: C2H3O-1, CHO; H, CH3;
- equation: C2H3O-1 + O <=> CH3 + CO2 # Reaction 227
rate-constant: {A: 1.58e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #227; RMG #227
Library reaction: FFCM1(-)
Flux pairs: C2H3O-1, CO2; O, CH3;
- equation: C2H3O-1 + HO <=> HO + CH3 + CO # Reaction 228
rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #228; RMG #228
Library reaction: FFCM1(-)
Flux pairs: C2H3O-1, CO; HO, HO; HO, CH3;
- equation: C2H3O-1 + HO2 <=> HO + CH3 + CO2 # Reaction 229
rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #229; RMG #229
Library reaction: FFCM1(-)
Flux pairs: C2H3O-1, CO2; HO2, HO; HO2, CH3;
- equation: C2H5 + CO (+M) <=> C2H3O-1 + CH2-2 (+M) # Reaction 230
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-25.96, -6.125e-04, -3.754e-04, -1.771e-04]
- [32.59, 3.742e-04, 2.293e-04, 1.081e-04]
- [0.06813, -1.976e-04, -1.211e-04, -5.706e-05]
- [0.03638, -5.383e-05, -3.302e-05, -1.559e-05]
- [0.0136, 4.143e-05, 2.539e-05, 1.197e-05]
- [3.89e-03, 3.363e-05, 2.062e-05, 9.73e-06]
note: |-
Reaction index: Chemkin #230; RMG #230
PDep reaction: PDepNetwork #93
Flux pairs: C2H5, C2H3O-1; CO, CH2-2;
- equation: HO2 + CHO <=> H2O2 + CO # Reaction 231
rate-constant: {A: 1.24e+23, b: -3.29, Ea: 2.355}
note: |-
Reaction index: Chemkin #231; RMG #231
Template reaction: CO_Disproportionation
Flux pairs: HO2, H2O2; CHO, CO;
Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO]
Euclidian distance = 1.0
family: CO_Disproportionation
- equation: CH3 + CH2O (+M) <=> CH3O-1 + CH2-2 (+M) # Reaction 232
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-26.84, -5.333e-04, -3.269e-04, -1.542e-04]
- [32.87, 4.32e-04, 2.647e-04, 1.248e-04]
- [0.0895, -1.594e-04, -9.764e-05, -4.601e-05]
- [0.03016, -1.975e-05, -1.213e-05, -5.744e-06]
- [8.348e-03, 2.363e-05, 1.448e-05, 6.834e-06]
- [2.113e-03, 2.557e-05, 1.568e-05, 7.401e-06]
note: |-
Reaction index: Chemkin #232; RMG #232
PDep reaction: PDepNetwork #45
Flux pairs: CH2O, CH3O-1; CH3, CH2-2;
- equation: C2H3 + C2H5 <=> C2H6 + C2H2-1 # Reaction 233
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #233; RMG #233
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C2H3, C2H2-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C2H4-1 + CH2-1 <=> C2H3 + CH3 # Reaction 234
rate-constant: {A: 1.153499e+08, b: 1.705, Ea: 4.57}
note: |-
Reaction index: Chemkin #234; RMG #234
Template reaction: H_Abstraction
Flux pairs: CH2-1, CH3; C2H4-1, C2H3;
Estimated using template [Cd_pri;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C2H3 + HO <=> C2H4-1 + O # Reaction 235
rate-constant: {A: 3.692219e-03, b: 4.35, Ea: 3.702}
note: |-
Reaction index: Chemkin #235; RMG #235
Template reaction: H_Abstraction
Flux pairs: HO, O; C2H3, C2H4-1;
Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H2_pri_rad] for rate rule [OH_rad_H;Cd_Cd\H2_pri_rad]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C3H5-1 + HO <=> C3H4-1 + H2O # Reaction 236
rate-constant: {A: 1.697056e+06, b: 2.0, Ea: -1.19}
note: |-
Reaction index: Chemkin #236; RMG #236
Template reaction: Disproportionation
Flux pairs: HO, H2O; C3H5-1, C3H4-1;
Estimated using template [O_pri_rad;CH_d_Rrad] for rate rule [O_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H5-1 + CHO <=> C3H4-1 + CH2O # Reaction 237
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #237; RMG #237
Template reaction: Disproportionation
Flux pairs: CHO, C3H4-1; C3H5-1, CH2O;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [CO_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H5-1 + C2H3 <=> C3H4-1 + C2H4-1 # Reaction 238
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #238; RMG #238
Template reaction: Disproportionation
Flux pairs: C2H3, C3H4-1; C3H5-1, C2H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H5-1 + C2H5 <=> C3H4-1 + C2H6 # Reaction 239
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #239; RMG #239
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C3H5-1, C3H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C2H3 + HO2 <=> H2O2 + C2H2-1 # Reaction 240
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #240; RMG #240
Template reaction: Disproportionation
Flux pairs: HO2, H2O2; C2H3, C2H2-1;
Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: CH3 + C2H2-1 (+M) <=> C2H3 + CH2-1 (+M) # Reaction 241
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-20.38, -0.03955, -0.02339, -0.01027]
- [28.21, 0.04475, 0.02622, 0.0113]
- [-0.0748, -3.139e-03, -1.564e-03, -4.246e-04]
- [-0.03946, -2.307e-03, -1.404e-03, -6.505e-04]
- [-0.02588, -6.549e-04, -4.212e-04, -2.162e-04]
- [-9.661e-03, -4.837e-04, -2.924e-04, -1.346e-04]
note: |-
Reaction index: Chemkin #241; RMG #241
PDep reaction: PDepNetwork #29
Flux pairs: C2H2-1, C2H3; CH3, CH2-1;
- equation: C3H3-1 + HO2 <=> C3H4-1 + O2 # Reaction 242
rate-constant: {A: 0.06786599, b: 4.024, Ea: 12.283}
note: |-
Reaction index: Chemkin #242; RMG #242
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C3H3-1, C3H4-1;
Estimated using template [X_H;C_rad/H2/Ct] for rate rule [Orad_O_H;C_rad/H2/Ct]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C3H3-1 + C2H3 <=> C3H4-1 + C2H2-1 # Reaction 243
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #243; RMG #243
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-1; C2H3, C2H2-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H3-1 + H (+M) <=> C3H4-1 (+M) # Reaction 244
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [13.76, 0.2406, -0.02787, 1.013e-03]
- [-0.5671, 0.4169, -0.03965, -5.734e-04]
- [-0.4535, 0.2747, -0.01007, -3.539e-03]
- [-0.2988, 0.1374, 8.703e-03, -2.958e-03]
- [-0.1719, 0.04919, 0.01153, -5.074e-04]
- [-0.08861, 8.961e-03, 6.556e-03, 1.042e-03]
note: |-
Reaction index: Chemkin #244; RMG #244
PDep reaction: PDepNetwork #321
Flux pairs: C3H3-1, C3H4-1; H, C3H4-1;
- equation: C3H4-1 + CH3 <=> C3H3-1 + CH4 # Reaction 245
rate-constant: {A: 0.01923, b: 4.34, Ea: 5.2}
note: |-
Reaction index: Chemkin #245; RMG #245
Template reaction: H_Abstraction
Flux pairs: CH3, CH4; C3H4-1, C3H3-1;
Exact match found for rate rule [C/H3/Ct;C_methyl]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H4-2 (+M) <=> C3H3-1 + H (+M) # Reaction 246
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-5.278, 0.2274, -0.06418, -0.01394]
- [15.36, 0.4963, -0.04123, -4.739e-04]
- [-0.01986, 0.3102, -0.01557, -6.753e-03]
- [-0.1971, 0.1515, 0.0124, -3.627e-03]
- [-0.2127, 0.04924, 0.01865, 7.378e-04]
- [-0.1492, 3.786e-03, 0.01159, 2.657e-03]
note: |-
Reaction index: Chemkin #246; RMG #246
PDep reaction: PDepNetwork #116
Flux pairs: C3H4-2, C3H3-1; C3H4-2, H;
- equation: C3H3-1 + CHO <=> C3H4-1 + CO # Reaction 247
rate-constant: {A: 2.073644e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #247; RMG #247
Template reaction: CO_Disproportionation
Flux pairs: C3H3-1, C3H4-1; CHO, CO;
Estimated using template [C_pri_rad;HCO] for rate rule [C_rad/H2/Ct;HCO]
Euclidian distance = 1.0
family: CO_Disproportionation
- equation: C3H3-1 + CH3O-2 <=> C3H4-1 + CH2O # Reaction 248
rate-constant: {A: 5.94631e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #248; RMG #248
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-1; CH3O-2, CH2O;
Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/Ct;O_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H3-1 + CH3O-1 <=> C3H4-1 + CH2O # Reaction 249
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #249; RMG #249
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-1; CH3O-1, CH2O;
Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Orad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3-1 + C2H5 <=> C3H4-1 + C2H4-1 # Reaction 250
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #250; RMG #250
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-1; C2H5, C2H4-1;
Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-1 + C3H3-1 <=> C3H4-1 + C3H4-1 # Reaction 251
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #251; RMG #251
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-1; C3H5-1, C3H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H4-1 + CH2-1 <=> C3H3-1 + CH3 # Reaction 252
rate-constant: {A: 7.88e-03, b: 4.293, Ea: 11.251}
note: |-
Reaction index: Chemkin #252; RMG #252
Template reaction: H_Abstraction
Flux pairs: C3H4-1, C3H3-1; CH2-1, CH3;
Estimated using template [C/H3/OneDe;Y_1centerbirad] for rate rule [C/H3/Ct;CH2_triplet]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H3-1 + H2 <=> C3H4-1 + H # Reaction 253
rate-constant: {A: 3.056, b: 3.503, Ea: 15.039}
note: |-
Reaction index: Chemkin #253; RMG #253
Template reaction: H_Abstraction
Flux pairs: H2, H; C3H3-1, C3H4-1;
Matched reaction 245 C3H3-2 + H2 <=> C3H4 + H in H_Abstraction/training
This reaction matched rate rule [C/H3/Ct;H_rad]
family: H_Abstraction
- equation: C3H4-1 + O <=> C3H3-1 + HO # Reaction 254
rate-constant: {A: 7.88e-03, b: 4.293, Ea: 11.251}
note: |-
Reaction index: Chemkin #254; RMG #254
Template reaction: H_Abstraction
Flux pairs: C3H4-1, C3H3-1; O, HO;
Estimated using template [C/H3/OneDe;O_atom_triplet] for rate rule [C/H3/Ct;O_atom_triplet]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H4-1 + HO <=> C3H3-1 + H2O # Reaction 255
rate-constant: {A: 1.256e+04, b: 2.794, Ea: 0.153}
note: |-
Reaction index: Chemkin #255; RMG #255
Template reaction: H_Abstraction
Flux pairs: C3H4-1, C3H3-1; HO, H2O;
Matched reaction 255 C3H4 + OH <=> H2O + C3H3-2 in H_Abstraction/training
This reaction matched rate rule [O_pri;C_rad/H2/Ct]
family: H_Abstraction
- equation: C3H3-1 + CH2O <=> C3H4-1 + CHO # Reaction 256
rate-constant: {A: 18.36164, b: 3.38, Ea: 9.04}
note: |-
Reaction index: Chemkin #256; RMG #256
Template reaction: H_Abstraction
Flux pairs: C3H3-1, C3H4-1; CH2O, CHO;
Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H4-1 + C2H3 <=> C3H3-1 + C2H4-1 # Reaction 257
rate-constant: {A: 0.02076, b: 4.34, Ea: 0.6}
note: |-
Reaction index: Chemkin #257; RMG #257
Template reaction: H_Abstraction
Flux pairs: C3H4-1, C3H3-1; C2H3, C2H4-1;
Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H2_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H4-1 + C2H5 <=> C3H3-1 + C2H6 # Reaction 258
rate-constant: {A: 2.709e-03, b: 4.34, Ea: 5.5}
note: |-
Reaction index: Chemkin #258; RMG #258
Template reaction: H_Abstraction
Flux pairs: C3H4-1, C3H3-1; C2H5, C2H6;
Estimated using template [C/H3/Ct;C_rad/H2/Cs] for rate rule [C/H3/Ct;C_rad/H2/Cs\H3]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H3-3 (+M) <=> C3H3-1 (+M) # Reaction 259
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.13, 1.464, -0.02142, -9.422e-03]
- [-0.1219, 0.0268, 0.01564, 6.678e-03]
- [-0.1468, 7.242e-03, 4.309e-03, 1.916e-03]
- [-0.01842, -2.647e-03, -1.458e-03, -5.431e-04]
- [-1.876e-03, -1.116e-03, -6.506e-04, -2.763e-04]
- [-0.01087, 8.606e-04, 4.769e-04, 1.809e-04]
note: |-
Reaction index: Chemkin #259; RMG #259
PDep reaction: PDepNetwork #343
Flux pairs: C3H3-3, C3H3-1;
- equation: C3H3-1 + H2O2 <=> C3H4-1 + HO2 # Reaction 260
rate-constant: {A: 0.3244996, b: 3.75, Ea: 5.455}
note: |-
Reaction index: Chemkin #260; RMG #260
Template reaction: H_Abstraction
Flux pairs: H2O2, HO2; C3H3-1, C3H4-1;
Estimated using template [H2O2;C_pri_rad] for rate rule [H2O2;C_rad/H2/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C2H3O-1 + H (+M) <=> C2H4O-1 (+M) # Reaction 261
type: falloff
low-P-rate-constant: {A: 3.85e+44, b: -8.569, Ea: 5.5}
high-P-rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0}
Troe: {A: 1.0, T3: 2900.0, T1: 2900.0, T2: 5130.0}
efficiencies: {CO: 1.5, CO2: 2.0, CH4: 2.0, C2H2-1: 3.0, H2: 2.0, H2O: 6.0,
CH2O: 2.5, CH4O: 3.0, C2H4-1: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #261; RMG #261
Library reaction: FFCM1(-)
Flux pairs: C2H3O-1, C2H4O-1; H, C2H4O-1;
- equation: C2H4O-1 (+M) <=> CO + CH4 (+M) # Reaction 262
type: falloff
low-P-rate-constant: {A: 2.29e+58, b: -11.3, Ea: 95.922}
high-P-rate-constant: {A: 5.44e+21, b: -1.74, Ea: 86.364}
efficiencies: {CO: 1.5, CO2: 2.0, CH4: 2.0, C2H2-1: 3.0, H2: 2.0, H2O: 6.0,
CH2O: 2.5, CH4O: 3.0, C2H4-1: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #262; RMG #262
Library reaction: FFCM1(-)
Flux pairs: C2H4O-1, CO; C2H4O-1, CH4;
Warning: SRI parameters from chemkin file ignored on import.
- equation: C2H4O-1 (+M) <=> CHO + CH3 (+M) # Reaction 263
type: falloff
low-P-rate-constant: {A: 9.15e+58, b: -11.3, Ea: 95.922}
high-P-rate-constant: {A: 2.18e+22, b: -1.74, Ea: 86.364}
efficiencies: {CO: 1.5, CO2: 2.0, CH4: 2.0, C2H2-1: 3.0, H2: 2.0, H2O: 6.0,
CH2O: 2.5, CH4O: 3.0, C2H4-1: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #263; RMG #263
Library reaction: FFCM1(-)
Flux pairs: C2H4O-1, CHO; C2H4O-1, CH3;
Warning: SRI parameters from chemkin file ignored on import.
- equation: C2H4O-1 + H <=> C2H3O-1 + H2 # Reaction 264
rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2.405}
note: |-
Reaction index: Chemkin #264; RMG #264
Library reaction: FFCM1(-)
Flux pairs: C2H4O-1, C2H3O-1; H, H2;
- equation: C2H4O-1 + O <=> C2H3O-1 + HO # Reaction 265
rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1.808}
note: |-
Reaction index: Chemkin #265; RMG #265
Library reaction: FFCM1(-)
Flux pairs: C2H4O-1, C2H3O-1; O, HO;
- equation: C2H4O-1 + HO <=> C2H3O-1 + H2O # Reaction 266
rate-constant: {A: 2.69e+08, b: 1.35, Ea: -1.574}
note: |-
Reaction index: Chemkin #266; RMG #266
Library reaction: FFCM1(-)
Flux pairs: C2H4O-1, C2H3O-1; HO, H2O;
- equation: C2H4O-1 + O2 <=> C2H3O-1 + HO2 # Reaction 267
rate-constant: {A: 1.2e+05, b: 2.5, Ea: 37.56}
note: |-
Reaction index: Chemkin #267; RMG #267
Library reaction: FFCM1(-)
Flux pairs: C2H4O-1, C2H3O-1; O2, HO2;
- equation: C2H4O-1 + HO2 <=> C2H3O-1 + H2O2 # Reaction 268
rate-constant: {A: 4.1e+04, b: 2.5, Ea: 10.2}
note: |-
Reaction index: Chemkin #268; RMG #268
Library reaction: FFCM1(-)
Flux pairs: C2H4O-1, C2H3O-1; HO2, H2O2;
- equation: C2H4O-1 + CH3 <=> C2H3O-1 + CH4 # Reaction 269
rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5.92}
note: |-
Reaction index: Chemkin #269; RMG #269
Library reaction: FFCM1(-)
Flux pairs: C2H4O-1, C2H3O-1; CH3, CH4;
- equation: C2H4-1 + HO <=> C2H4O-1 + H # Reaction 270
duplicate: true
rate-constant: {A: 0.0238, b: 3.91, Ea: 1.723}
note: |-
Reaction index: Chemkin #270; RMG #270
Library reaction: FFCM1(-)
- equation: C2H4-1 + HO <=> C2H4O-1 + H # Reaction 271
duplicate: true
rate-constant: {A: 3.19e+05, b: 2.19, Ea: 5.256}
note: |-
Reaction index: Chemkin #271; RMG #270
Library reaction: FFCM1(-)
- equation: C2H5 + O <=> C2H4O-1 + H # Reaction 272
rate-constant: {A: 5.89e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #272; RMG #272
Library reaction: FFCM1(-)
Flux pairs: C2H5, C2H4O-1; O, H;
- equation: CH3 + CH2O (+M) <=> C2H4O-1 + H (+M) # Reaction 273
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.032, -0.2179, -0.09006, -0.01722]
- [4.383, 0.2815, 0.1081, 0.01482]
- [0.2988, -0.0548, -0.01012, 6.223e-03]
- [0.1255, -0.01769, -0.01155, -4.203e-03]
- [0.05569, 5.442e-03, 1.264e-03, -7.965e-04]
- [0.02112, 3.149e-03, 1.952e-03, 7.476e-04]
note: |-
Reaction index: Chemkin #273; RMG #273
PDep reaction: PDepNetwork #45
Flux pairs: CH2O, C2H4O-1; CH3, H;
- equation: C2H3O-1 + CHO <=> C2H4O-1 + CO # Reaction 274
rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #274; RMG #274
Template reaction: CO_Disproportionation
Flux pairs: C2H3O-1, C2H4O-1; CHO, CO;
Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation
- equation: C2H3 + C2H3O-1 <=> C2H4O-1 + C2H2-1 # Reaction 275
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #275; RMG #275
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C2H4O-1; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: CH3O-2 + C2H3O-1 <=> C2H4O-1 + CH2O # Reaction 276
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #276; RMG #276
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C2H4O-1; CH3O-2, CH2O;
Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CH3O-1 + C2H3O-1 <=> C2H4O-1 + CH2O # Reaction 277
rate-constant: {A: 5.43e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #277; RMG #277
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C2H4O-1; CH3O-1, CH2O;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad]
Euclidian distance = 2.82842712475
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H5 + C2H3O-1 <=> C2H4-1 + C2H4O-1 # Reaction 278
rate-constant: {A: 5.43e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #278; RMG #278
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C2H4O-1; C2H5, C2H4-1;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad]
Euclidian distance = 2.82842712475
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3-1 + CH3 (+M) <=> C3H4-1 + CH2-2 (+M) # Reaction 279
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-0.1728, -0.7359, -0.1344, 0.01312]
- [9.835, 0.6345, 0.05043, -0.03334]
- [0.07156, 0.1565, 0.06969, 3.473e-04]
- [-0.04877, -0.02004, 0.02223, 0.01259]
- [-0.04895, -0.04297, -7.536e-03, 5.853e-03]
- [-0.02416, -0.02193, -0.01277, -1.513e-03]
note: |-
Reaction index: Chemkin #279; RMG #279
PDep reaction: PDepNetwork #317
Flux pairs: C3H3-1, C3H4-1; CH3, CH2-2;
- equation: O + CH <=> H + CO # Reaction 280
rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #280; RMG #280
Library reaction: FFCM1(-)
Flux pairs: CH, CO; O, H;
- equation: HO + CH <=> H + CHO # Reaction 281
rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #281; RMG #281
Library reaction: FFCM1(-)
Flux pairs: CH, CHO; HO, H;
- equation: H2 + CH <=> H + CH2-1 # Reaction 282
rate-constant: {A: 1.612e+14, b: 0.0, Ea: 3.32}
note: |-
Reaction index: Chemkin #282; RMG #282
Library reaction: FFCM1(-)
Flux pairs: CH, CH2-1; H2, H;
- equation: H2 + CH (+M) <=> CH3 (+M) # Reaction 283
type: falloff
low-P-rate-constant: {A: 2.43e+22, b: -1.6, Ea: 0.0}
high-P-rate-constant: {A: 5.13e+13, b: 0.15, Ea: 0.0}
Troe: {A: 0.514, T3: 152.0, T1: 2.28e+04, T2: 1.04e+04}
efficiencies: {Ar: 0.71, CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #283; RMG #283
Library reaction: FFCM1(-)
Flux pairs: H2, CH3; CH, CH3;
- equation: H2O + CH <=> H + CH2O # Reaction 284
rate-constant: {A: 3.43e+12, b: 0.0, Ea: -0.884}
note: |-
Reaction index: Chemkin #284; RMG #284
Library reaction: FFCM1(-)
Flux pairs: CH, CH2O; H2O, H;
- equation: CH + O2 <=> O + CHO # Reaction 285
rate-constant: {A: 1.84e+08, b: 1.43, Ea: 1.2}
note: |-
Reaction index: Chemkin #285; RMG #285
Library reaction: FFCM1(-)
Flux pairs: CH, CHO; O2, O;
- equation: CH + O2 <=> H + CO2 # Reaction 286
rate-constant: {A: 2.781e+08, b: 1.43, Ea: 1.2}
note: |-
Reaction index: Chemkin #286; RMG #286
Library reaction: FFCM1(-)
Flux pairs: CH, CO2; O2, H;
- equation: CH + O2 <=> HO + CO # Reaction 287
rate-constant: {A: 1.84e+08, b: 1.43, Ea: 1.2}
note: |-
Reaction index: Chemkin #287; RMG #287
Library reaction: FFCM1(-)
Flux pairs: CH, CO; O2, HO;
- equation: CH + O2 <=> H + O + CO # Reaction 288
rate-constant: {A: 2.789e+08, b: 1.43, Ea: 1.2}
note: |-
Reaction index: Chemkin #288; RMG #288
Library reaction: FFCM1(-)
Flux pairs: CH, CO; O2, H; O2, O;
- equation: CH + CO (+M) <=> C2HO (+M) # Reaction 289
type: falloff
low-P-rate-constant: {A: 3.26e+24, b: -2.5, Ea: 0.0}
high-P-rate-constant: {A: 1.02e+15, b: -0.4, Ea: 0.0}
Troe: {A: 0.4, T3: 30.0, T1: 9.0e+04, T2: 9.0e+04}
efficiencies: {Ar: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #289; RMG #289
Library reaction: FFCM1(-)
Flux pairs: CH, C2HO; CO, C2HO;
- equation: CH + CO2 <=> CHO + CO # Reaction 290
rate-constant: {A: 6.38e+07, b: 1.51, Ea: -0.715}
note: |-
Reaction index: Chemkin #290; RMG #290
Library reaction: FFCM1(-)
Flux pairs: CO2, CO; CH, CHO;
- equation: HO + CH2-1 <=> H2O + CH # Reaction 291
rate-constant: {A: 8.63e+05, b: 2.02, Ea: 6.776}
note: |-
Reaction index: Chemkin #291; RMG #291
Library reaction: FFCM1(-)
Flux pairs: CH2-1, CH; HO, H2O;
- equation: CH + CH2-1 <=> H + C2H2-1 # Reaction 292
rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #292; RMG #292
Library reaction: FFCM1(-)
Flux pairs: CH2-1, C2H2-1; CH, H;
- equation: H + CH2-2 <=> H2 + CH # Reaction 293
rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #293; RMG #293
Library reaction: FFCM1(-)
Flux pairs: CH2-2, CH; H, H2;
- equation: CH + CH3 <=> C2H3 + H # Reaction 294
rate-constant: {A: 3.062e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #294; RMG #294
Library reaction: FFCM1(-)
Flux pairs: CH3, C2H3; CH, H;
- equation: CH + CH4 <=> C2H4-1 + H # Reaction 295
rate-constant: {A: 3.0e+13, b: 0.0, Ea: -0.397}
note: |-
Reaction index: Chemkin #295; RMG #295
Library reaction: FFCM1(-)
Flux pairs: CH4, C2H4-1; CH, H;
- equation: O + C2HO <=> CH + CO2 # Reaction 296
rate-constant: {A: 2.95e+13, b: 0.0, Ea: 1.113}
note: |-
Reaction index: Chemkin #296; RMG #296
Library reaction: FFCM1(-)
Flux pairs: C2HO, CO2; O, CH;
- equation: CH + C2HO <=> CO + C2H2-1 # Reaction 297
rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #297; RMG #297
Library reaction: FFCM1(-)
Flux pairs: C2HO, C2H2-1; CH, CO;
- equation: C2H6 + CH <=> C2H4-1 + CH3 # Reaction 298
rate-constant: {A: 1.077e+14, b: 0.0, Ea: -0.262}
note: |-
Reaction index: Chemkin #298; RMG #298
Library reaction: FFCM1(-)
Flux pairs: C2H6, C2H4-1; CH, CH3;
- equation: H + CH (+M) <=> CH2-2 (+M) # Reaction 299
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.83, 1.001, -0.1087, -8.03e-03]
- [-0.7509, 0.3059, 0.0556, -4.773e-03]
- [-0.2764, 0.05747, 7.791e-03, 4.89e-03]
- [-0.103, -1.444e-03, 7.646e-03, -1.827e-04]
- [-0.05193, 5.656e-03, -3.157e-05, 5.629e-04]
- [-0.02543, 4.556e-03, -1.221e-03, 5.931e-04]
note: |-
Reaction index: Chemkin #299; RMG #299
PDep reaction: PDepNetwork #1105
Flux pairs: H, CH2-2; CH, CH2-2;
- equation: HO2 + CH <=> CH2-2 + O2 # Reaction 300
rate-constant: {A: 4.949747e+10, b: 0.0, Ea: -1.637}
note: |-
Reaction index: Chemkin #300; RMG #300
Template reaction: H_Abstraction
Flux pairs: HO2, O2; CH, CH2-2;
Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;CH_doublet]
Euclidian distance = 2.0
family: H_Abstraction
- equation: CHO + CH <=> CH2-2 + CO # Reaction 301
rate-constant: {A: 1.275865e+14, b: -0.183, Ea: 0.694}
note: |-
Reaction index: Chemkin #301; RMG #301
Template reaction: CO_Disproportionation
Flux pairs: CH, CH2-2; CHO, CO;
Estimated using template [Y_rad_birad_trirad_quadrad;HCO] for rate rule [CH_doublet;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation
- equation: CH3 + CH2-2 <=> CH + CH4 # Reaction 302
rate-constant: {A: 1.64e+06, b: 1.87, Ea: 5.85}
note: |-
Reaction index: Chemkin #302; RMG #302
Template reaction: H_Abstraction
Flux pairs: CH3, CH4; CH2-2, CH;
Estimated using template [Xbirad_H;C_methyl] for rate rule [CH2_singlet_H;C_methyl]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: CH3O-2 + HO2 <=> H2O2 + CH2O # Reaction 303
rate-constant: {A: 1.21e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #303; RMG #303
Template reaction: Disproportionation
Flux pairs: HO2, H2O2; CH3O-2, CH2O;
Exact match found for rate rule [O_rad/NonDeO;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: CH3O-1 + HO2 <=> H2O2 + CH2O # Reaction 304
rate-constant: {A: 1.247681e+07, b: 2.018, Ea: -1.2}
note: |-
Reaction index: Chemkin #304; RMG #304
Template reaction: Disproportionation
Flux pairs: HO2, H2O2; CH3O-1, CH2O;
Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H4O-2 (+M) <=> C2H4O-1 (+M) # Reaction 305
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-8.598, 0.2267, -0.02391, 2.878e-04]
- [16.72, 0.4106, -0.03868, -5.395e-04]
- [-0.1753, 0.3031, -0.01778, -2.531e-03]
- [-0.2348, 0.1772, 1.789e-03, -3.146e-03]
- [-0.167, 0.07464, 0.01127, -1.752e-03]
- [-0.09228, 0.01362, 0.01083, 3.815e-04]
note: |-
Reaction index: Chemkin #305; RMG #305
PDep reaction: PDepNetwork #376
Flux pairs: C2H4O-2, C2H4O-1;
- equation: C2H4O-2 (+M) <=> C2H3 + HO (+M) # Reaction 306
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-28.37, 0.4468, -0.09571, 0.01815]
- [35.2, 0.3452, -0.06672, -9.748e-03]
- [-0.501, 0.2091, -2.568e-03, -0.019]
- [-0.2487, 0.08817, 0.01802, -7.018e-03]
- [-0.1055, 0.01994, 0.01481, 4.792e-04]
- [-0.03709, -7.606e-03, 7.228e-03, 2.531e-03]
note: |-
Reaction index: Chemkin #306; RMG #306
PDep reaction: PDepNetwork #376
Flux pairs: C2H4O-2, C2H3; C2H4O-2, HO;
- equation: C2H4-2 (+M) <=> C2H4-1 (+M) # Reaction 307
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.018, 0.6951, -0.1774, 4.505e-03]
- [3.689, 0.2947, 5.224e-03, -0.02786]
- [-0.2027, 0.06861, 3.67e-03, -6.137e-03]
- [-0.02361, -0.01336, -2.75e-03, 4.678e-04]
- [0.01103, -0.01661, -5.291e-03, 6.27e-04]
- [6.194e-03, -5.865e-03, -3.371e-03, -2.406e-05]
note: |-
Reaction index: Chemkin #307; RMG #307
PDep reaction: PDepNetwork #411
Flux pairs: C2H4-2, C2H4-1;
- equation: CH + CH3 (+M) <=> C2H4-2 (+M) # Reaction 308
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.38, 0.1438, -0.03214, 1.973e-03]
- [-0.4332, 0.2614, -0.05447, 1.727e-03]
- [-0.2399, 0.1987, -0.03288, -2.286e-03]
- [-0.1508, 0.1285, -0.01205, -4.639e-03]
- [-0.09129, 0.07131, 9.094e-04, -4.393e-03]
- [-0.05157, 0.03404, 5.697e-03, -2.716e-03]
note: |-
Reaction index: Chemkin #308; RMG #308
PDep reaction: PDepNetwork #1102
Flux pairs: CH, C2H4-2; CH3, C2H4-2;
- equation: C2H4O-1 + HO2 (+M) <=> C2H4O-2 + HO2 (+M) # Reaction 309
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [3.627, -0.4961, -0.1615, -0.01236]
- [6.6, 0.4111, 0.08618, -0.02114]
- [0.2526, 1.836e-03, 0.03209, 0.01553]
- [0.05448, 4.477e-04, 2.356e-03, 5.23e-03]
- [0.01395, 0.01956, 8.828e-03, 1.343e-03]
- [0.02119, 0.03457, 0.01007, 1.381e-04]
note: |-
Reaction index: Chemkin #309; RMG #309
PDep reaction: PDepNetwork #415
Flux pairs: C2H4O-1, C2H4O-2; HO2, HO2;
- equation: C2H4-1 + HO (+M) <=> C2H4O-2 + H (+M) # Reaction 310
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.09, -0.8923, -0.08493, 5.864e-03]
- [2.5, 0.7506, -0.02307, -0.01931]
- [0.1341, 0.1895, 0.06321, -0.01101]
- [-0.08564, -0.04393, 0.03434, 8.47e-03]
- [-0.05157, -0.05491, -4.106e-03, 8.774e-03]
- [-0.01097, -0.01448, -0.01149, 8.297e-04]
note: |-
Reaction index: Chemkin #310; RMG #310
PDep reaction: PDepNetwork #190
Flux pairs: C2H4-1, C2H4O-2; HO, H;
- equation: C2H4-1 + HO (+M) <=> CH3O-2 + CH2-1 (+M) # Reaction 311
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-17.77, -0.01099, -6.668e-03, -3.082e-03]
- [26.22, 9.947e-03, 6.007e-03, 2.751e-03]
- [-0.02851, -8.782e-04, -5.153e-04, -2.221e-04]
- [-0.05886, -1.351e-03, -8.212e-04, -3.81e-04]
- [-0.0368, -4.62e-04, -2.843e-04, -1.351e-04]
- [-0.01962, -2.802e-05, -1.789e-05, -9.097e-06]
note: |-
Reaction index: Chemkin #311; RMG #311
PDep reaction: PDepNetwork #190
Flux pairs: C2H4-1, CH3O-2; HO, CH2-1;
- equation: CH3 + C2H2-1 (+M) <=> C3H4-3 + H (+M) # Reaction 312
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [3.791, -1.276, -0.1732, -2.772e-03]
- [7.527, 1.264, 0.1262, -0.01955]
- [0.1754, 0.09895, 0.06404, 0.02187]
- [-0.02192, -0.05575, -0.024, 4.376e-03]
- [-7.995e-04, -0.0248, -8.969e-03, -8.888e-03]
- [7.664e-03, -0.012, 7.108e-03, -2.257e-03]
note: |-
Reaction index: Chemkin #312; RMG #312
PDep reaction: PDepNetwork #29
Flux pairs: C2H2-1, C3H4-3; CH3, H;
- equation: C3H4-3 + CH3 <=> C3H3-1 + CH4 # Reaction 313
rate-constant: {A: 0.1548, b: 4.34, Ea: 5.6}
note: |-
Reaction index: Chemkin #313; RMG #313
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; CH3, CH4;
Exact match found for rate rule [Cd_Cdd/H2;C_methyl]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H4-3 + CH2-1 <=> C3H3-1 + CH3 # Reaction 314
rate-constant: {A: 28.52, b: 3.317, Ea: 6.61}
note: |-
Reaction index: Chemkin #314; RMG #314
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; CH2-1, CH3;
Estimated using template [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;CH2_triplet]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H3-1 + H2 <=> C3H4-3 + H # Reaction 315
rate-constant: {A: 0.07496, b: 3.944, Ea: 16.255}
note: |-
Reaction index: Chemkin #315; RMG #315
Template reaction: H_Abstraction
Flux pairs: C3H3-1, C3H4-3; H2, H;
Matched reaction 246 C3H3 + H2 <=> C3H4-1 + H in H_Abstraction/training
This reaction matched rate rule [H2;Cd_Cdd_rad/H]
family: H_Abstraction
- equation: C3H4-3 + O <=> C3H3-1 + HO # Reaction 316
rate-constant: {A: 2.332796e+05, b: 2.311, Ea: 6.147}
note: |-
Reaction index: Chemkin #316; RMG #316
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; O, HO;
Estimated using average of templates [Cd_H;O_atom_triplet] + [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;O_atom_triplet]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H4-3 + HO <=> C3H3-1 + H2O # Reaction 317
rate-constant: {A: 3.383e+04, b: 2.802, Ea: 0.933}
note: |-
Reaction index: Chemkin #317; RMG #317
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; HO, H2O;
Matched reaction 256 C3H4-1 + OH <=> H2O + C3H3 in H_Abstraction/training
This reaction matched rate rule [O_pri;Cd_Cdd_rad/H]
family: H_Abstraction
- equation: C3H3-1 + CH2O <=> C3H4-3 + CHO # Reaction 318
rate-constant: {A: 14.91317, b: 3.535, Ea: 10.941}
note: |-
Reaction index: Chemkin #318; RMG #318
Template reaction: H_Abstraction
Flux pairs: C3H3-1, C3H4-3; CH2O, CHO;
Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H4-3 + C2H3 <=> C3H3-1 + C2H4-1 # Reaction 319
rate-constant: {A: 0.1668, b: 4.34, Ea: 1.0}
note: |-
Reaction index: Chemkin #319; RMG #319
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; C2H3, C2H4-1;
Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H2_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H3-1 + C3H4-3 <=> C3H4-1 + C3H3-1 # Reaction 320
rate-constant: {A: 0.0556, b: 4.34, Ea: 10.7}
note: |-
Reaction index: Chemkin #320; RMG #320
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; C3H3-1, C3H4-1;
Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Ct]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H4-3 + C2H5 <=> C3H3-1 + C2H6 # Reaction 321
rate-constant: {A: 0.0218, b: 4.34, Ea: 5.9}
note: |-
Reaction index: Chemkin #321; RMG #321
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; C2H5, C2H6;
Estimated using template [Cd_Cdd/H2;C_rad/H2/Cs] for rate rule [Cd_Cdd/H2;C_rad/H2/Cs\H3]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H3-1 + H (+M) <=> C3H4-3 (+M) # Reaction 322
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [13.58, 0.2328, -0.02865, 1.128e-03]
- [-0.4725, 0.4025, -0.04056, -6.392e-04]
- [-0.404, 0.2657, -0.01089, -3.702e-03]
- [-0.271, 0.1357, 7.564e-03, -3.047e-03]
- [-0.1585, 0.05208, 0.01068, -6.138e-04]
- [-0.08348, 0.01261, 6.471e-03, 9.075e-04]
note: |-
Reaction index: Chemkin #322; RMG #322
PDep reaction: PDepNetwork #320
Flux pairs: C3H3-1, C3H4-3; H, C3H4-3;
- equation: C3H3-1 + HO2 <=> C3H4-3 + O2 # Reaction 323
rate-constant: {A: 0.02051684, b: 4.261, Ea: 16.022}
note: |-
Reaction index: Chemkin #323; RMG #323
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C3H3-1, C3H4-3;
Estimated using template [X_H;Cd_Cdd_rad/H] for rate rule [Orad_O_H;Cd_Cdd_rad/H]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C3H3-1 + CHO <=> C3H4-3 + CO # Reaction 324
rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #324; RMG #324
Template reaction: CO_Disproportionation
Flux pairs: C3H3-1, C3H4-3; CHO, CO;
From training reaction 6 used for Cd_pri_rad;HCO
Exact match found for rate rule [Cd_pri_rad;HCO]
Euclidian distance = 0
family: CO_Disproportionation
- equation: C3H3-1 + C2H3 <=> C3H4-3 + C2H2-1 # Reaction 325
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #325; RMG #325
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-3; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H3-1 + CH3O-2 <=> C3H4-3 + CH2O # Reaction 326
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #326; RMG #326
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-3; CH3O-2, CH2O;
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3-1 + CH3O-1 <=> C3H4-3 + CH2O # Reaction 327
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #327; RMG #327
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-3; CH3O-1, CH2O;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-1 + C3H3-1 <=> C3H4-1 + C3H4-3 # Reaction 328
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #328; RMG #328
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-3; C3H5-1, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H3-1 + O2 (+M) <=> C3H3O2-3 (+M) # Reaction 329
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.14, -0.6616, -0.138, 6.674e-03]
- [1.028, 0.6009, 0.06046, -0.03084]
- [-0.05483, 0.06068, 0.06254, 8.67e-03]
- [-0.05041, -0.01943, 6.933e-03, 0.01062]
- [1.404e-03, -2.514e-03, -2.196e-03, 9.969e-04]
- [0.02775, 0.01281, 4.758e-04, -9.515e-04]
note: |-
Reaction index: Chemkin #329; RMG #329
PDep reaction: PDepNetwork #303
Flux pairs: C3H3-1, C3H3O2-3; O2, C3H3O2-3;
- equation: C3H3-1 + O2 (+M) <=> C3H3O2-3 (+M) # Reaction 330
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [9.202, 0.1441, -0.1888, -0.01871]
- [0.3517, 1.012, 0.06451, -9.796e-03]
- [-0.3019, 0.229, 0.04031, 4.604e-03]
- [-0.1356, 0.03078, 0.02048, -8.509e-05]
- [-0.02382, -0.01678, 8.46e-03, 4.634e-03]
- [-0.04532, 0.03223, 9.83e-03, 7.478e-04]
note: |-
Reaction index: Chemkin #330; RMG #330
PDep reaction: PDepNetwork #302
Flux pairs: C3H3-1, C3H3O2-3; O2, C3H3O2-3;
- equation: C3H3-1 + CH3 (+M) <=> C3H4-3 + CH2-2 (+M) # Reaction 331
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-0.9066, -0.5861, -0.141, 6.416e-03]
- [10.02, 0.5763, 0.09797, -0.02503]
- [0.08768, 0.09103, 0.06257, 0.0125]
- [6.191e-03, -0.03478, 2.702e-03, 0.01036]
- [-0.02143, -0.04133, -0.01443, 5.492e-04]
- [-0.01145, -0.01723, -9.734e-03, -3.229e-03]
note: |-
Reaction index: Chemkin #331; RMG #331
PDep reaction: PDepNetwork #316
Flux pairs: C3H3-1, C3H4-3; CH3, CH2-2;
- equation: C3H3-1 + O2 (+M) <=> C3H3O2-2 (+M) # Reaction 332
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.4, 0.5107, -0.05603, 1.873e-04]
- [0.04462, 0.682, -0.03612, -8.383e-03]
- [-0.2522, 0.2503, 0.03098, -7.499e-03]
- [-0.1317, 0.03522, 0.03017, 2.542e-03]
- [-0.06958, -4.528e-03, 0.01002, 3.923e-03]
- [-0.04766, -6.982e-04, 1.853e-03, 1.844e-03]
note: |-
Reaction index: Chemkin #332; RMG #332
PDep reaction: PDepNetwork #303
Flux pairs: C3H3-1, C3H3O2-2; O2, C3H3O2-2;
- equation: C3H3O2-3 (+M) <=> C3H3O2-2 (+M) # Reaction 333
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.064, 0.5777, -0.08592, 6.195e-03]
- [4.214, 0.6742, -0.01647, -0.02284]
- [-0.3564, 0.2043, 0.03698, -7.149e-03]
- [-0.1072, -4.6e-06, 0.02385, 5.19e-03]
- [-0.03807, -0.01795, 5.452e-03, 4.49e-03]
- [-0.03672, 2.327e-03, 1.895e-03, 1.111e-03]
note: |-
Reaction index: Chemkin #333; RMG #333
PDep reaction: PDepNetwork #430
Flux pairs: C3H3O2-3, C3H3O2-2;
- equation: C3H3-1 + H2O2 <=> C3H4-3 + HO2 # Reaction 334
rate-constant: {A: 1.322876, b: 3.555, Ea: -5.755}
note: |-
Reaction index: Chemkin #334; RMG #334
Template reaction: H_Abstraction
Flux pairs: H2O2, HO2; C3H3-1, C3H4-3;
Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H3-1 + C2H5 <=> C3H4-3 + C2H4-1 # Reaction 335
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #335; RMG #335
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-3; C2H5, C2H4-1;
Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-1 + C2H3O-1 <=> C3H4-1 + C2H4O-1 # Reaction 336
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #336; RMG #336
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C2H4O-1; C3H5-1, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.60555127546
family: Disproportionation
- equation: C3H3-1 + CH3 (+M) <=> C4H6-4 (+M) # Reaction 337
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [9.991, -1.039, -0.03638, 1.253e-03]
- [2.746, 0.7403, -0.03462, -2.932e-03]
- [0.3604, 0.3653, 0.02489, -6.621e-03]
- [-0.09777, 0.06385, 0.0416, -1.072e-03]
- [-0.1012, -0.06056, 0.01981, 4.861e-03]
- [-0.03945, -0.06298, -4.088e-03, 4.456e-03]
note: |-
Reaction index: Chemkin #337; RMG #337
PDep reaction: PDepNetwork #316
Flux pairs: C3H3-1, C4H6-4; CH3, C4H6-4;
- equation: C4H6-4 (+M) <=> C3H4-3 + CH2-2 (+M) # Reaction 338
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-8.538, 0.1865, -0.3038, 8.121e-03]
- [14.84, 0.1579, 0.109, 0.02107]
- [-0.1664, 0.07595, 0.03145, 9.355e-03]
- [-0.1892, 0.06561, -0.01212, -1.578e-03]
- [-0.1074, 0.02283, -0.02109, -3.081e-03]
- [-0.03211, -5.478e-03, -0.01057, -1.892e-03]
note: |-
Reaction index: Chemkin #338; RMG #338
PDep reaction: PDepNetwork #444
Flux pairs: C4H6-4, C3H4-3; C4H6-4, CH2-2;
- equation: C4H6-4 (+M) <=> C4H6-5 (+M) # Reaction 339
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.307, 0.1524, -0.07337, 0.0213]
- [1.403, 0.1408, -0.05983, 0.01162]
- [-0.1878, 0.05486, -0.02065, 1.866e-03]
- [-0.07873, 0.03973, -0.01602, 2.001e-03]
- [-0.03953, 0.02895, -0.01135, 8.502e-04]
- [-0.01868, 0.01532, -4.978e-03, -7.274e-04]
note: |-
Reaction index: Chemkin #339; RMG #339
PDep reaction: PDepNetwork #444
Flux pairs: C4H6-4, C4H6-5;
- equation: C4H6-5 (+M) <=> C2H3 + C2H3 (+M) # Reaction 340
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-28.66, 0.9732, -0.1864, -0.01781]
- [36.88, 0.3023, 0.06482, -0.02006]
- [-0.4566, 0.04382, 0.02583, 5.827e-03]
- [-0.1569, -0.02734, -5.021e-04, 6.522e-03]
- [-0.05094, -0.02169, -5.794e-03, 2.015e-03]
- [-0.03447, -1.329e-03, -1.298e-03, -2.959e-04]
note: |-
Reaction index: Chemkin #340; RMG #340
PDep reaction: PDepNetwork #445
Flux pairs: C4H6-5, C2H3; C4H6-5, C2H3;
- equation: C4H6-6 (+M) <=> C4H6-5 (+M) # Reaction 341
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [4.407, 0.3938, -0.07362, 8.962e-04]
- [5.735, 0.5813, -0.07392, -0.01431]
- [-0.245, 0.2854, -4.766e-03, -0.01445]
- [-0.1361, 0.07843, 0.02192, -5.889e-03]
- [-0.05383, 8.842e-04, 0.0163, 9.465e-04]
- [-0.02651, -3.357e-03, 4.931e-03, 2.103e-03]
note: |-
Reaction index: Chemkin #341; RMG #341
PDep reaction: PDepNetwork #464
Flux pairs: C4H6-6, C4H6-5;
- equation: C4H6-6 (+M) <=> C4H6-4 (+M) # Reaction 342
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-14.19, 0.04644, -0.1639, -0.01291]
- [23.32, 0.329, -0.01422, 0.0146]
- [-0.3319, 0.1709, -5.677e-03, 2.403e-04]
- [-0.3265, 0.07887, -0.02159, -2.468e-03]
- [-0.2503, 0.04255, -0.012, -5.969e-04]
- [-0.1685, 0.01737, 2.366e-03, 1.131e-03]
note: |-
Reaction index: Chemkin #342; RMG #342
PDep reaction: PDepNetwork #464
Flux pairs: C4H6-6, C4H6-4;
- equation: C4H6-6 (+M) <=> C2H3 + C2H3 (+M) # Reaction 343
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-25.05, 0.3065, -0.1046, -0.03278]
- [33.5, 0.4931, -0.04638, -1.65e-03]
- [-0.7482, 0.1739, -6.7e-03, 2.701e-03]
- [-0.4277, -0.01674, 3.722e-03, 2.59e-03]
- [-0.2382, -0.04102, 4.368e-03, 2.186e-03]
- [-0.1529, -6.276e-03, 1.193e-03, 8.343e-04]
note: |-
Reaction index: Chemkin #343; RMG #343
PDep reaction: PDepNetwork #464
Flux pairs: C4H6-6, C2H3; C4H6-6, C2H3;
- equation: C2H4-1 + CH3 (+M) <=> C3H7 (+M) # Reaction 344
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.717, 0.3863, -0.04223, -6.571e-04]
- [2.13, 0.6319, -0.05114, -5.608e-03]
- [-0.2444, 0.3391, 4.309e-03, -8.314e-03]
- [-0.152, 0.09723, 0.02827, -3.366e-03]
- [-0.04204, -0.01215, 0.01954, 2.33e-03]
- [3.974e-03, -0.02641, 3.995e-03, 3.078e-03]
note: |-
Reaction index: Chemkin #344; RMG #344
PDep reaction: PDepNetwork #121
Flux pairs: C2H4-1, C3H7; CH3, C3H7;
- equation: C3H7 (+M) <=> C2H5 + CH2-2 (+M) # Reaction 345
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-30.03, 1.448, -0.02968, -0.01236]
- [34.23, 0.06042, 0.03419, 0.01367]
- [-0.2318, -0.01121, -5.733e-03, -1.744e-03]
- [-0.01315, -3.842e-03, -2.473e-03, -1.25e-03]
- [0.02507, -9.259e-05, -1.184e-04, -1.138e-04]
- [4.304e-03, 2.474e-04, 1.606e-04, 8.264e-05]
note: |-
Reaction index: Chemkin #345; RMG #345
PDep reaction: PDepNetwork #465
Flux pairs: C3H7, C2H5; C3H7, CH2-2;
- equation: C3H7 (+M) <=> C2H5 + CH2-1 (+M) # Reaction 346
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-29.0, 1.449, -0.02925, -0.01222]
- [34.49, 0.05899, 0.03343, 0.01341]
- [-0.2472, -0.01087, -5.576e-03, -1.714e-03]
- [-0.02421, -3.805e-03, -2.442e-03, -1.229e-03]
- [0.01848, -1.691e-04, -1.602e-04, -1.288e-04]
- [7.715e-04, 2.595e-04, 1.658e-04, 8.325e-05]
note: |-
Reaction index: Chemkin #346; RMG #346
PDep reaction: PDepNetwork #465
Flux pairs: C3H7, C2H5; C3H7, CH2-1;
- equation: C3H5-1 + CH4 <=> C3H6-1 + CH3 # Reaction 347
rate-constant: {A: 0.02236, b: 4.34, Ea: 5.7}
note: |-
Reaction index: Chemkin #347; RMG #347
Template reaction: H_Abstraction
Flux pairs: C3H5-1, C3H6-1; CH4, CH3;
Estimated using template [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C2H4-1 + CH3 (+M) <=> C3H6-1 + H (+M) # Reaction 348
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [5.62, -0.887, -0.06904, 3.968e-03]
- [5.964, 0.7956, -0.01906, -0.01466]
- [0.3149, 0.2018, 0.0637, -8.37e-03]
- [7.713e-03, -0.06399, 0.03455, 9.067e-03]
- [8.13e-03, -0.07133, -7.542e-03, 8.739e-03]
- [0.02287, -0.01669, -0.01416, 1.159e-04]
note: |-
Reaction index: Chemkin #348; RMG #348
PDep reaction: PDepNetwork #121
Flux pairs: C2H4-1, C3H6-1; CH3, H;
- equation: C3H6-1 + H (+M) <=> C3H7 (+M) # Reaction 349
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.66, 0.307, -0.0372, -6.38e-04]
- [0.7936, 0.5257, -0.05372, -3.668e-03]
- [-0.2448, 0.3256, -0.01339, -6.263e-03]
- [-0.1689, 0.134, 0.01321, -4.587e-03]
- [-0.06556, 0.02144, 0.01617, -6.64e-04]
- [-8.514e-03, -0.01517, 7.067e-03, 1.578e-03]
note: |-
Reaction index: Chemkin #349; RMG #349
PDep reaction: PDepNetwork #511
Flux pairs: C3H6-1, C3H7; H, C3H7;
- equation: C3H6-1 + O2 <=> C3H5-1 + HO2 # Reaction 350
rate-constant: {A: 3.55e+13, b: 0.0, Ea: 62.384}
note: |-
Reaction index: Chemkin #350; RMG #350
Template reaction: H_Abstraction
Flux pairs: O2, HO2; C3H6-1, C3H5-1;
From training reaction 219 used for Cd/H2/NonDeC;O2b
Exact match found for rate rule [Cd/H2/NonDeC;O2b]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H5-1 + CHO <=> C3H6-1 + CO # Reaction 351
rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #351; RMG #351
Template reaction: CO_Disproportionation
Flux pairs: C3H5-1, C3H6-1; CHO, CO;
From training reaction 6 used for Cd_pri_rad;HCO
Exact match found for rate rule [Cd_pri_rad;HCO]
Euclidian distance = 0
family: CO_Disproportionation
- equation: C3H7 + CH3 <=> C3H6-1 + CH4 # Reaction 352
rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0}
note: |-
Reaction index: Chemkin #352; RMG #352
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C3H7, C3H6-1;
Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-1 + C2H3 <=> C3H6-1 + C2H2-1 # Reaction 353
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #353; RMG #353
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H6-1; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H7 + CH2-1 <=> C3H6-1 + CH3 # Reaction 354
rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #354; RMG #354
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C3H7, C3H6-1;
Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H6-1 + H <=> C3H5-1 + H2 # Reaction 355
rate-constant: {A: 120.0, b: 3.62, Ea: 11.266}
note: |-
Reaction index: Chemkin #355; RMG #355
Template reaction: H_Abstraction
Flux pairs: H, H2; C3H6-1, C3H5-1;
From training reaction 217 used for Cd/H2/NonDeC;H_rad
Exact match found for rate rule [Cd/H2/NonDeC;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H7 + H <=> C3H6-1 + H2 # Reaction 356
rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #356; RMG #356
Template reaction: Disproportionation
Flux pairs: H, H2; C3H7, C3H6-1;
Exact match found for rate rule [H_rad;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H7 + O <=> C3H6-1 + HO # Reaction 357
rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #357; RMG #357
Template reaction: Disproportionation
Flux pairs: O, HO; C3H7, C3H6-1;
Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H6-1 + HO <=> C3H5-1 + H2O # Reaction 358
rate-constant: {A: 0.065, b: 4.2, Ea: -0.86}
note: |-
Reaction index: Chemkin #358; RMG #358
Template reaction: H_Abstraction
Flux pairs: HO, H2O; C3H6-1, C3H5-1;
From training reaction 218 used for Cd/H2/NonDeC;O_pri_rad
Exact match found for rate rule [Cd/H2/NonDeC;O_pri_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H7 + HO <=> C3H6-1 + H2O # Reaction 359
rate-constant: {A: 4.82e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #359; RMG #359
Template reaction: Disproportionation
Flux pairs: HO, H2O; C3H7, C3H6-1;
Exact match found for rate rule [O_pri_rad;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H7 + CHO <=> C3H6-1 + CH2O # Reaction 360
rate-constant: {A: 2.363386e+11, b: 0.419, Ea: 0.065}
note: |-
Reaction index: Chemkin #360; RMG #360
Template reaction: Disproportionation
Flux pairs: CHO, C3H6-1; C3H7, CH2O;
Estimated using template [Y_rad;C/H2/Nd_Csrad] for rate rule [CO_pri_rad;C/H2/Nd_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-1 + CH3O-2 <=> C3H6-1 + CH2O # Reaction 361
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #361; RMG #361
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H6-1; CH3O-2, CH2O;
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H5-1 + CH3O-1 <=> C3H6-1 + CH2O # Reaction 362
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #362; RMG #362
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H6-1; CH3O-1, CH2O;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H7 + C2H3 <=> C3H6-1 + C2H4-1 # Reaction 363
rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #363; RMG #363
Template reaction: Disproportionation
Flux pairs: C2H3, C3H6-1; C3H7, C2H4-1;
Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-1 + C2H5 <=> C3H6-1 + C2H4-1 # Reaction 364
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #364; RMG #364
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H6-1; C2H5, C2H4-1;
Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H7 + C3H3-1 <=> C3H4-1 + C3H6-1 # Reaction 365
rate-constant: {A: 2.008897e+12, b: 0.0, Ea: -0.043}
note: |-
Reaction index: Chemkin #365; RMG #365
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H6-1; C3H7, C3H4-1;
Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-1 + C3H5-1 <=> C3H4-1 + C3H6-1 # Reaction 366
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #366; RMG #366
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H6-1; C3H5-1, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H7 + C2H5 <=> C3H6-1 + C2H6 # Reaction 367
rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #367; RMG #367
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C3H7, C3H6-1;
Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-1 + C3H7 <=> C3H6-1 + C3H6-1 # Reaction 368
rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #368; RMG #368
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H6-1; C3H7, C3H6-1;
Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C2H3 + CH3 (+M) <=> C3H6-1 (+M) # Reaction 369
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [13.59, 0.2049, -0.02416, 3.961e-04]
- [-0.5014, 0.3743, -0.03973, -3.952e-04]
- [-0.4133, 0.2845, -0.01993, -2.542e-03]
- [-0.3015, 0.178, -6.869e-04, -3.371e-03]
- [-0.1957, 0.08816, 9.997e-03, -2.213e-03]
- [-0.1135, 0.0305, 0.01157, -2.124e-04]
note: |-
Reaction index: Chemkin #369; RMG #369
PDep reaction: PDepNetwork #2114
Flux pairs: C2H3, C3H6-1; CH3, C3H6-1;
- equation: C3H6-1 (+M) <=> C3H5-1 + H (+M) # Reaction 370
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-30.25, 0.8597, -0.1471, 8.486e-03]
- [35.4, 0.565, 0.08197, -0.02822]
- [-0.7645, 0.1291, 0.06534, 7.592e-03]
- [-0.4163, -9.407e-03, 0.01571, 0.01121]
- [-0.1891, -0.02931, -6.416e-03, 3.498e-03]
- [-0.0715, -0.0179, -8.653e-03, -1.264e-03]
note: |-
Reaction index: Chemkin #370; RMG #370
PDep reaction: PDepNetwork #496
Flux pairs: C3H6-1, C3H5-1; C3H6-1, H;
- equation: C3H6-1 (+M) <=> C2H4-1 + CH2-2 (+M) # Reaction 371
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-29.97, 0.756, -0.1469, 0.0143]
- [34.91, 0.5687, 0.05223, -0.03172]
- [-0.8385, 0.1786, 0.06498, -1.44e-03]
- [-0.4539, 0.02479, 0.02778, 9.122e-03]
- [-0.2148, -0.01873, 2.833e-03, 6.066e-03]
- [-0.08932, -0.02001, -5.583e-03, 1.465e-03]
note: |-
Reaction index: Chemkin #371; RMG #371
PDep reaction: PDepNetwork #496
Flux pairs: C3H6-1, C2H4-1; C3H6-1, CH2-2;
- equation: C3H6-2 (+M) <=> C3H6-1 (+M) # Reaction 372
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.45, 0.5251, -0.1295, 4.187e-03]
- [3.556, 0.4794, -0.05334, -0.02681]
- [-0.2572, 0.1142, 9.487e-03, -0.01116]
- [-0.06379, 7.931e-03, 7.856e-03, -6.025e-04]
- [-0.02956, 5.813e-03, 4.23e-03, -6.08e-04]
- [-0.03357, 0.02033, 2.903e-03, -1.173e-03]
note: |-
Reaction index: Chemkin #372; RMG #372
PDep reaction: PDepNetwork #523
Flux pairs: C3H6-2, C3H6-1;
- equation: CH3 + C2H2-1 (+M) <=> C3H5-3 (+M) # Reaction 373
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [5.024, -0.4673, -0.1145, 8.327e-03]
- [4.961, 1.23, -8.726e-03, -0.02038]
- [-0.3739, 0.3799, 0.05517, -2.67e-04]
- [-0.3004, 0.06148, 9.365e-03, 7.458e-03]
- [-0.1437, 4.763e-03, -6.867e-03, -1.083e-03]
- [-0.04841, -1.527e-03, 1.37e-03, -2.949e-03]
note: |-
Reaction index: Chemkin #373; RMG #373
PDep reaction: PDepNetwork #29
Flux pairs: CH3, C3H5-3; C2H2-1, C3H5-3;
- equation: C3H5-1 (+M) <=> C3H5-3 (+M) # Reaction 374
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-3.198, 0.6474, -0.08475, 9.668e-03]
- [11.5, 0.747, 1.288e-03, -0.01822]
- [-0.581, 0.1795, 0.06577, -6.286e-03]
- [-0.2017, -0.03587, 0.0256, 8.644e-03]
- [-0.02281, -0.04921, -6.437e-03, 5.553e-03]
- [0.02532, -0.01723, -9.296e-03, -4.17e-04]
note: |-
Reaction index: Chemkin #374; RMG #374
PDep reaction: PDepNetwork #113
Flux pairs: C3H5-1, C3H5-3;
- equation: C3H5-3 + CH3 <=> C3H4-3 + CH4 # Reaction 375
rate-constant: {A: 3.01e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #375; RMG #375
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C3H5-3, C3H4-3;
Exact match found for rate rule [C_methyl;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H5-3 + CH2-1 <=> C3H4-3 + CH3 # Reaction 376
rate-constant: {A: 6.355822e+10, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #376; RMG #376
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C3H5-3, C3H4-3;
Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cdpri_Csrad] + [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H5-3 + H <=> C3H4-3 + H2 # Reaction 377
rate-constant: {A: 3.620081e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #377; RMG #377
Template reaction: Disproportionation
Flux pairs: H, H2; C3H5-3, C3H4-3;
Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H5-3 + HO <=> C3H4-3 + H2O # Reaction 378
rate-constant: {A: 6.03e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #378; RMG #378
Template reaction: Disproportionation
Flux pairs: HO, H2O; C3H5-3, C3H4-3;
Exact match found for rate rule [O_pri_rad;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H5-3 + CHO <=> C3H4-3 + CH2O # Reaction 379
rate-constant: {A: 2.559755e+13, b: 0.0, Ea: 3.0}
note: |-
Reaction index: Chemkin #379; RMG #379
Template reaction: Disproportionation
Flux pairs: CHO, C3H4-3; C3H5-3, CH2O;
Estimated using average of templates [Y_rad;Cdpri_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H5-3 + C3H3-1 <=> C3H4-1 + C3H4-3 # Reaction 380
rate-constant: {A: 2.850705e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #380; RMG #380
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-3; C3H5-3, C3H4-1;
Estimated using template [C_pri_rad;Cdpri_Csrad] for rate rule [C_rad/H2/Ct;Cdpri_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H5-3 + C2H5 <=> C3H4-3 + C2H6 # Reaction 381
rate-constant: {A: 9.64e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #381; RMG #381
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C3H5-3, C3H4-3;
Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H5-3 + O2 <=> C3H4-3 + HO2 # Reaction 382
rate-constant: {A: 1.2044e+12, b: 0.0, Ea: 13.55}
note: |-
Reaction index: Chemkin #382; RMG #382
Template reaction: Disproportionation
Flux pairs: O2, HO2; C3H5-3, C3H4-3;
Exact match found for rate rule [O2b;Cdpri_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-3 + C2H3 <=> C3H4-3 + C2H4-1 # Reaction 383
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #383; RMG #383
Template reaction: Disproportionation
Flux pairs: C2H3, C3H4-3; C3H5-3, C2H4-1;
Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H5-3 + C3H3-1 <=> C3H4-3 + C3H4-3 # Reaction 384
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #384; RMG #384
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-3; C3H5-3, C3H4-3;
Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H5-3 + HO2 <=> C3H6-1 + O2 # Reaction 385
rate-constant: {A: 0.0351, b: 4.22, Ea: 9.86}
note: |-
Reaction index: Chemkin #385; RMG #385
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C3H5-3, C3H6-1;
Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H5-3 + CHO <=> C3H6-1 + CO # Reaction 386
rate-constant: {A: 4.147288e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #386; RMG #386
Template reaction: CO_Disproportionation
Flux pairs: C3H5-3, C3H6-1; CHO, CO;
Estimated using template [C_pri_rad;HCO] for rate rule [C_rad/H2/Cd;HCO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: CO_Disproportionation
- equation: C3H5-3 + C2H3 <=> C3H6-1 + C2H2-1 # Reaction 387
rate-constant: {A: 4.55368e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #387; RMG #387
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C2H3, C2H2-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cd;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 4.0
family: Disproportionation
- equation: C3H6-1 + CH3 <=> C3H5-3 + CH4 # Reaction 388
rate-constant: {A: 0.072, b: 4.25, Ea: 7.53}
note: |-
Reaction index: Chemkin #388; RMG #388
Template reaction: H_Abstraction
Flux pairs: CH3, CH4; C3H6-1, C3H5-3;
Exact match found for rate rule [C/H3/Cd\H_Cd\H2;C_methyl]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H6-1 + H <=> C3H5-3 + H2 # Reaction 389
rate-constant: {A: 3360.0, b: 3.14, Ea: 4.29}
note: |-
Reaction index: Chemkin #389; RMG #389
Template reaction: H_Abstraction
Flux pairs: H, H2; C3H6-1, C3H5-3;
Exact match found for rate rule [C/H3/Cd\H_Cd\H2;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H6-1 + HO <=> C3H5-3 + H2O # Reaction 390
rate-constant: {A: 1.469015, b: 3.792, Ea: 0.265}
note: |-
Reaction index: Chemkin #390; RMG #390
Template reaction: H_Abstraction
Flux pairs: HO, H2O; C3H6-1, C3H5-3;
Estimated using average of templates [C/H3/Cd;O_pri_rad] + [C/H3/Cd\H_Cd\H2;O_rad] for rate rule [C/H3/Cd\H_Cd\H2;O_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H5-3 + CH3O-2 <=> C3H6-1 + CH2O # Reaction 391
rate-constant: {A: 3.62e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #391; RMG #391
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; CH3O-2, CH2O;
Exact match found for rate rule [C_rad/H2/Cd;O_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-3 + CH3O-1 <=> C3H6-1 + CH2O # Reaction 392
rate-constant: {A: 1.374e+14, b: -0.35, Ea: -0.13}
note: |-
Reaction index: Chemkin #392; RMG #392
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; CH3O-1, CH2O;
Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C3H5-3 + C2H5 <=> C3H6-1 + C2H4-1 # Reaction 393
rate-constant: {A: 1.374e+14, b: -0.35, Ea: -0.13}
note: |-
Reaction index: Chemkin #393; RMG #393
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C2H5, C2H4-1;
Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C3H5-1 + C3H5-3 <=> C3H4-1 + C3H6-1 # Reaction 394
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #394; RMG #394
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C3H5-1, C3H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-3 + C3H7 <=> C3H6-1 + C3H6-1 # Reaction 395
rate-constant: {A: 5.8e+12, b: 0.0, Ea: -0.13}
note: |-
Reaction index: Chemkin #395; RMG #395
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C3H7, C3H6-1;
Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation
- equation: C3H6-1 (+M) <=> C3H5-3 + H (+M) # Reaction 396
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-20.77, 0.3011, -0.02855, 1.125e-03]
- [28.42, 0.5262, -0.03993, -4.988e-04]
- [-0.5687, 0.3509, -7.002e-03, -3.928e-03]
- [-0.4192, 0.171, 0.01534, -3.633e-03]
- [-0.2482, 0.04889, 0.01831, -6.904e-04]
- [-0.1238, -6.996e-03, 0.01015, 1.605e-03]
note: |-
Reaction index: Chemkin #396; RMG #396
PDep reaction: PDepNetwork #496
Flux pairs: C3H6-1, C3H5-3; C3H6-1, H;
- equation: C3H6-1 + CH2-1 <=> C3H5-3 + CH3 # Reaction 397
rate-constant: {A: 4893.197, b: 2.796, Ea: 3.096}
note: |-
Reaction index: Chemkin #397; RMG #397
Template reaction: H_Abstraction
Flux pairs: C3H6-1, C3H5-3; CH2-1, CH3;
Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H2;CH2_triplet]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H5-3 + CH2O <=> C3H6-1 + CHO # Reaction 398
rate-constant: {A: 0.1226, b: 3.95, Ea: 12.22}
note: |-
Reaction index: Chemkin #398; RMG #398
Template reaction: H_Abstraction
Flux pairs: C3H5-3, C3H6-1; CH2O, CHO;
Estimated using template [CO_pri;C_rad/H2/Cd] for rate rule [CO_pri;C_rad/H2/Cd\H_Cd\H2]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H6-1 + C3H3-1 <=> C3H4-1 + C3H5-3 # Reaction 399
rate-constant: {A: 4.727299e-04, b: 4.545, Ea: 6.965}
note: |-
Reaction index: Chemkin #399; RMG #399
Template reaction: H_Abstraction
Flux pairs: C3H6-1, C3H5-3; C3H3-1, C3H4-1;
Estimated using average of templates [C/H3/Cd;C_rad/H2/Ct] + [C/H3/Cd\H_Cd\H2;C_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H6-1 + C2H5 <=> C3H5-3 + C2H6 # Reaction 400
rate-constant: {A: 1.008e-04, b: 4.75, Ea: 4.13}
note: |-
Reaction index: Chemkin #400; RMG #400
Template reaction: H_Abstraction
Flux pairs: C3H6-1, C3H5-3; C2H5, C2H6;
Estimated using template [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H3]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H4-3 + H (+M) <=> C3H5-3 (+M) # Reaction 401
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.8, 0.2581, -0.02668, 2.396e-04]
- [1.009, 0.4578, -0.04073, -1.112e-03]
- [-0.3194, 0.316, -0.01361, -3.539e-03]
- [-0.2643, 0.1622, 7.777e-03, -3.477e-03]
- [-0.151, 0.05139, 0.01366, -1.088e-03]
- [-0.06436, -3.162e-03, 8.704e-03, 1.148e-03]
note: |-
Reaction index: Chemkin #401; RMG #401
PDep reaction: PDepNetwork #627
Flux pairs: C3H4-3, C3H5-3; H, C3H5-3;
- equation: C3H5-3 (+M) <=> C2H3 + CH2-1 (+M) # Reaction 402
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-38.59, 1.472, -0.0168, -7.458e-03]
- [42.92, 0.02995, 0.01765, 7.695e-03]
- [-0.5136, -5.94e-04, -1.878e-04, 6.607e-05]
- [-0.2063, -1.572e-03, -9.44e-04, -4.262e-04]
- [-0.05122, -7.881e-04, -4.863e-04, -2.321e-04]
- [6.453e-03, -2.683e-04, -1.681e-04, -8.257e-05]
note: |-
Reaction index: Chemkin #402; RMG #402
PDep reaction: PDepNetwork #524
Flux pairs: C3H5-3, C2H3; C3H5-3, CH2-1;
- equation: C3H5-3 + O2 (+M) <=> C3H4-3 + HO2 (+M) # Reaction 403
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [1.483, -0.02717, -0.01606, -7.049e-03]
- [8.667, 0.03404, 0.01989, 8.515e-03]
- [0.2475, -0.01255, -7.119e-03, -2.855e-03]
- [0.09348, 2.971e-03, 1.572e-03, 5.268e-04]
- [0.03281, 4.172e-04, 3.456e-04, 2.384e-04]
- [0.01063, 1.52e-03, 8.788e-04, 3.696e-04]
note: |-
Reaction index: Chemkin #403; RMG #403
PDep reaction: PDepNetwork #525
Flux pairs: C3H5-3, C3H4-3; O2, HO2;
- equation: C3H3-1 + O2 (+M) <=> C3H3O-2 + O (+M) # Reaction 404
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [4.877, -0.1921, -0.09001, -0.02376]
- [7.045, 0.2095, 0.09087, 0.01846]
- [0.03359, -0.01493, 8.562e-04, 5.587e-03]
- [0.01085, -0.01101, -6.458e-03, -2.073e-03]
- [7.869e-03, -3.162e-03, -1.486e-03, -5.416e-04]
- [8.999e-03, 6.865e-03, 2.827e-03, 4.724e-04]
note: |-
Reaction index: Chemkin #404; RMG #404
PDep reaction: PDepNetwork #302
Flux pairs: C3H3-1, C3H3O-2; O2, O;
- equation: C3H3-1 + O (+M) <=> C3H3O-2 (+M) # Reaction 405
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-2.493, 0.07456, -0.01567, 9.403e-04]
- [13.22, 0.1415, -0.02891, 1.455e-03]
- [-0.07073, 0.121, -0.02251, 4.111e-04]
- [-0.07806, 0.09312, -0.01438, -7.273e-04]
- [-0.06316, 0.06444, -6.923e-03, -1.487e-03]
- [-0.04411, 0.03987, -1.729e-03, -1.671e-03]
note: |-
Reaction index: Chemkin #405; RMG #405
PDep reaction: PDepNetwork #1208
Flux pairs: C3H3-1, C3H3O-2; O, C3H3O-2;
- equation: C3H3O-5 (+M) <=> C3H3O-2 (+M) # Reaction 406
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.752, 1.403, -0.05304, -0.01985]
- [1.456, 0.08466, 0.04553, 0.01624]
- [-0.1916, 6.448e-03, 4.535e-03, 2.533e-03]
- [-0.09443, 5.712e-03, 2.689e-03, 6.625e-04]
- [-0.0635, 2.498e-03, 1.179e-03, 2.916e-04]
- [-0.03225, -2.285e-03, -1.103e-03, -2.779e-04]
note: |-
Reaction index: Chemkin #406; RMG #406
PDep reaction: PDepNetwork #563
Flux pairs: C3H3O-5, C3H3O-2;
- equation: C3H3O-2 + O2 <=> C3H2O-1 + HO2 # Reaction 407
rate-constant: {A: 1.04e+16, b: -1.26, Ea: 3.31}
note: |-
Reaction index: Chemkin #407; RMG #407
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H2O-1; O2, HO2;
From training reaction 1 used for O2b;Cds/H2_d_Crad
Exact match found for rate rule [O2b;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation
- equation: C3H3O-2 + CH3 <=> C3H2O-1 + CH4 # Reaction 408
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #408; RMG #408
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H2O-1; CH3, CH4;
Estimated using template [C_methyl;Cds/H2_d_Rrad] for rate rule [C_methyl;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H2O-1 + H (+M) <=> C3H3O-2 (+M) # Reaction 409
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.17, 0.3958, -0.04272, 1.731e-03]
- [0.3259, 0.5918, -0.03421, -5.185e-03]
- [-0.4202, 0.2797, 0.01301, -5.212e-03]
- [-0.2182, 0.07786, 0.01799, 1.044e-05]
- [-0.071, -1.034e-03, 7.154e-03, 1.772e-03]
- [-3.133e-03, -0.01465, -2.919e-04, 7.964e-04]
note: |-
Reaction index: Chemkin #409; RMG #409
PDep reaction: PDepNetwork #1151
Flux pairs: C3H2O-1, C3H3O-2; H, C3H3O-2;
- equation: C3H2O-1 (+M) <=> CO + C2H2-1 (+M) # Reaction 410
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-14.84, 0.4983, -0.1251, 0.01797]
- [22.93, 0.5267, -0.03916, -0.02471]
- [-0.2304, 0.223, 0.02958, -0.01831]
- [-0.1663, 0.066, 0.03167, -3.029e-03]
- [-0.07882, 2.029e-03, 0.01607, 4.241e-03]
- [-0.02807, -0.01565, 3.628e-03, 4.641e-03]
note: |-
Reaction index: Chemkin #410; RMG #410
PDep reaction: PDepNetwork #564
Flux pairs: C3H2O-1, CO; C3H2O-1, C2H2-1;
- equation: C3H3O-2 + CH2-1 <=> C3H2O-1 + CH3 # Reaction 411
rate-constant: {A: 3.4e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #411; RMG #411
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C3H3O-2, C3H2O-1;
Estimated using template [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [CH2_triplet;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H3O-2 + H <=> C3H2O-1 + H2 # Reaction 412
rate-constant: {A: 6.788225e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #412; RMG #412
Template reaction: Disproportionation
Flux pairs: H, H2; C3H3O-2, C3H2O-1;
Estimated using template [H_rad;Cds/H2_d_Rrad] for rate rule [H_rad;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H3O-2 + HO <=> C3H2O-1 + H2O # Reaction 413
rate-constant: {A: 3.394113e+06, b: 2.0, Ea: -1.19}
note: |-
Reaction index: Chemkin #413; RMG #413
Template reaction: Disproportionation
Flux pairs: HO, H2O; C3H3O-2, C3H2O-1;
Estimated using template [O_pri_rad;Cds/H2_d_Rrad] for rate rule [O_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H2O-2 (+M) <=> C3H2O-1 (+M) # Reaction 414
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.006, 1.013, -0.1592, -0.01351]
- [2.043, 0.335, 0.0748, -0.01571]
- [-0.1581, 0.03964, 0.02209, 4.787e-03]
- [-0.04996, 5.617e-03, 3.92e-03, 2.164e-03]
- [-0.0505, 0.01484, 5.018e-03, 9.221e-04]
- [-0.04962, 0.01335, 6.207e-03, 1.524e-03]
note: |-
Reaction index: Chemkin #414; RMG #414
PDep reaction: PDepNetwork #569
Flux pairs: C3H2O-2, C3H2O-1;
- equation: C3H2O-2 (+M) <=> C2H2-2 + CO (+M) # Reaction 415
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-17.98, 1.467, -0.01995, -8.954e-03]
- [25.23, -2.951e-03, -1.648e-03, -6.359e-04]
- [0.1333, -7.629e-03, -4.437e-03, -1.879e-03]
- [-0.02311, 7.321e-04, 4.318e-04, 1.886e-04]
- [-0.08793, 5.81e-03, 3.387e-03, 1.443e-03]
- [-0.08368, 6.497e-03, 3.763e-03, 1.581e-03]
note: |-
Reaction index: Chemkin #415; RMG #415
PDep reaction: PDepNetwork #569
Flux pairs: C3H2O-2, C2H2-2; C3H2O-2, CO;
- equation: C3H3-1 + CH3 (+M) <=> C4H6-1 (+M) # Reaction 416
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.82, 0.2992, -0.03093, 1.045e-03]
- [-0.3329, 0.5235, -0.04455, -6.208e-04]
- [-0.4993, 0.3486, -0.01006, -4.347e-03]
- [-0.3588, 0.1672, 0.01455, -4.313e-03]
- [-0.1994, 0.04314, 0.01909, -1.227e-03]
- [-0.08759, -0.01326, 0.01111, 1.528e-03]
note: |-
Reaction index: Chemkin #416; RMG #416
PDep reaction: PDepNetwork #316
Flux pairs: C3H3-1, C4H6-1; CH3, C4H6-1;
- equation: C4H6-4 (+M) <=> C4H6-1 (+M) # Reaction 417
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [5.509, 0.5106, -0.1383, 0.03202]
- [3.22, 0.4401, -0.01168, -9.92e-03]
- [-0.7298, 0.2981, 1.793e-03, -3.949e-03]
- [-0.4721, 0.1933, -2.657e-03, 2.772e-04]
- [-0.267, 0.08321, 1.738e-03, 1.344e-03]
- [-0.1226, 0.0104, 4.007e-03, 1.513e-03]
note: |-
Reaction index: Chemkin #417; RMG #417
PDep reaction: PDepNetwork #444
Flux pairs: C4H6-4, C4H6-1;
- equation: C3H7 + O2 <=> C3H6-1 + HO2 # Reaction 418
rate-constant: {A: 1.833e+13, b: 0.0, Ea: 14.85}
note: |-
Reaction index: Chemkin #418; RMG #418
Template reaction: Disproportionation
Flux pairs: O2, HO2; C3H7, C3H6-1;
Exact match found for rate rule [O2b;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation
- equation: C3H5-3 + H2O2 <=> C3H6-1 + HO2 # Reaction 419
rate-constant: {A: 0.0351, b: 4.22, Ea: 9.86}
note: |-
Reaction index: Chemkin #419; RMG #419
Template reaction: H_Abstraction
Flux pairs: H2O2, HO2; C3H5-3, C3H6-1;
Matched reaction 39 H2O2 + C3H5 <=> HO2 + C3H6 in H_Abstraction/training
This reaction matched rate rule [C/H3/Cd\H_Cd\H2;O_rad/NonDeO]
family: H_Abstraction
- equation: C3H5-1 + H2O2 <=> C3H6-1 + HO2 # Reaction 420
rate-constant: {A: 2.0, b: 3.52, Ea: -7.48}
note: |-
Reaction index: Chemkin #420; RMG #420
Template reaction: H_Abstraction
Flux pairs: H2O2, HO2; C3H5-1, C3H6-1;
Estimated using an average for rate rule [H2O2;Cd_Cd\H\Cs_pri_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H3O-2 + CHO <=> C3H2O-1 + CH2O # Reaction 421
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #421; RMG #421
Template reaction: Disproportionation
Flux pairs: CHO, C3H2O-1; C3H3O-2, CH2O;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [CO_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H3O-2 + C2H3 <=> C3H2O-1 + C2H4-1 # Reaction 422
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #422; RMG #422
Template reaction: Disproportionation
Flux pairs: C2H3, C3H2O-1; C3H3O-2, C2H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H3O-2 + C2H5 <=> C3H2O-1 + C2H6 # Reaction 423
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #423; RMG #423
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C3H3O-2, C3H2O-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H7 + C3H3-1 <=> C3H6-1 + C3H4-3 # Reaction 424
rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #424; RMG #424
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H6-1; C3H7, C3H4-3;
Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-3 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 425
rate-constant: {A: 1.686e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #425; RMG #425
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C3H5-3, C3H4-3;
Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-1 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 426
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #426; RMG #426
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H6-1; C3H5-3, C3H4-3;
Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C4H6-1 (+M) <=> C3H4-3 + CH2-2 (+M) # Reaction 427
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-29.34, 0.86, -0.151, 7.863e-03]
- [34.58, 0.5543, 0.08117, -0.02887]
- [-0.7754, 0.1283, 0.06652, 7.467e-03]
- [-0.3955, -1.439e-04, 0.0158, 0.01077]
- [-0.1525, -0.03129, -5.833e-03, 3.951e-03]
- [-0.03649, -0.02306, -8.848e-03, -8.615e-04]
note: |-
Reaction index: Chemkin #427; RMG #427
PDep reaction: PDepNetwork #570
Flux pairs: C4H6-1, C3H4-3; C4H6-1, CH2-2;
- equation: C3H4-3 + H (+M) <=> C3H5-1 (+M) # Reaction 428
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.372, -0.3419, -0.1496, 8.498e-03]
- [3.531, 1.14, 0.0252, -0.02508]
- [-0.3577, 0.3913, 0.04092, 2.644e-03]
- [-0.2772, 0.09085, 0.01064, 2.842e-03]
- [-0.1199, -9.027e-04, 2.551e-03, -1.237e-03]
- [-0.0255, -0.01134, 7.067e-04, -8.09e-04]
note: |-
Reaction index: Chemkin #428; RMG #428
PDep reaction: PDepNetwork #627
Flux pairs: C3H4-3, C3H5-1; H, C3H5-1;
- equation: C3H4-3 + H (+M) <=> C3H4-1 + H (+M) # Reaction 429
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.51, -0.8172, -0.06597, 4.027e-03]
- [2.605, 0.7866, 7.556e-03, -0.01204]
- [0.06774, 0.1479, 0.05847, -5.609e-04]
- [-0.06008, -0.0648, 0.01531, 7.269e-03]
- [-0.0279, -0.05887, -9.855e-03, 2.387e-03]
- [5.833e-03, -0.01541, -9.208e-03, -1.292e-03]
note: |-
Reaction index: Chemkin #429; RMG #429
PDep reaction: PDepNetwork #627
Flux pairs: C3H4-3, C3H4-1; H, H;
- equation: C3H6-1 + HO2 (+M) <=> C3H7 + O2 (+M) # Reaction 430
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [2.323, -0.9136, -0.08334, 1.709e-03]
- [7.42, 0.696, -0.03134, -0.01799]
- [0.1313, 0.169, 0.04035, -7.688e-03]
- [-0.04188, -0.02618, 0.02617, 3.842e-03]
- [-1.076e-03, -0.02042, 4.911e-03, 4.006e-03]
- [0.01695, 0.01194, 1.244e-03, 1.232e-03]
note: |-
Reaction index: Chemkin #430; RMG #430
PDep reaction: PDepNetwork #697
Flux pairs: C3H6-1, C3H7; HO2, O2;
- equation: C3H4-1 + H (+M) <=> C3H5-3 (+M) # Reaction 431
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.703, -0.5708, -0.113, 6.953e-03]
- [3.131, 1.057, -0.01458, -0.01791]
- [-0.1874, 0.3485, 0.03079, 5.621e-04]
- [-0.2077, 0.095, -3.668e-03, 4.762e-03]
- [-0.1458, 0.03305, -8.726e-03, -1.835e-03]
- [-0.04509, 0.02391, -1.394e-04, -3.488e-03]
note: |-
Reaction index: Chemkin #431; RMG #431
PDep reaction: PDepNetwork #318
Flux pairs: C3H4-1, C3H5-3; H, C3H5-3;
- equation: C3H5-1 + O <=> C3H4-1 + HO # Reaction 432
rate-constant: {A: 1.7e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #432; RMG #432
Template reaction: Disproportionation
Flux pairs: O, HO; C3H5-1, C3H4-1;
Estimated using template [O_atom_triplet;CH_d_Rrad] for rate rule [O_atom_triplet;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H5-3 + O <=> C3H4-3 + HO # Reaction 433
rate-constant: {A: 1.684485e+09, b: 0.625, Ea: -0.237}
note: |-
Reaction index: Chemkin #433; RMG #433
Template reaction: Disproportionation
Flux pairs: O, HO; C3H5-3, C3H4-3;
Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cdpri_Csrad] + [O_atom_triplet;XH_s_Rrad] for rate rule [O_atom_triplet;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CH + CH2O <=> C2H2O-1 + H # Reaction 434
rate-constant: {A: 9.64e+13, b: 0.0, Ea: -0.517}
note: |-
Reaction index: Chemkin #434; RMG #434
Library reaction: FFCM1(-)
Flux pairs: CH2O, C2H2O-1; CH, H;
- equation: HO + C2H2-1 <=> C2H2O-1 + H # Reaction 435
rate-constant: {A: 0.867, b: 3.566, Ea: -2.37}
note: |-
Reaction index: Chemkin #435; RMG #435
Library reaction: FFCM1(-)
Flux pairs: C2H2-1, C2H2O-1; HO, H;
- equation: HO + C2H2-2 <=> C2H2O-1 + H # Reaction 436
rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #436; RMG #436
Library reaction: FFCM1(-)
Flux pairs: C2H2-2, C2H2O-1; HO, H;
- equation: CH2-1 + CO (+M) <=> C2H2O-1 (+M) # Reaction 437
type: falloff
low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7.095}
high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4.51}
Troe: {A: 0.591, T3: 275.0, T1: 1230.0, T2: 5180.0}
efficiencies: {Ar: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #437; RMG #437
Library reaction: FFCM1(-)
Flux pairs: CH2-1, C2H2O-1; CO, C2H2O-1;
- equation: C2H2O-1 + H <=> H2 + C2HO # Reaction 438
rate-constant: {A: 4.2e+07, b: 1.9, Ea: 11.85}
note: |-
Reaction index: Chemkin #438; RMG #438
Library reaction: FFCM1(-)
Flux pairs: C2H2O-1, C2HO; H, H2;
- equation: C2H2O-1 + H <=> CH3 + CO # Reaction 439
rate-constant: {A: 7.676e+08, b: 1.45, Ea: 2.78}
note: |-
Reaction index: Chemkin #439; RMG #439
Library reaction: FFCM1(-)
Flux pairs: C2H2O-1, CO; H, CH3;
- equation: C2H2O-1 + O <=> HO + C2HO # Reaction 440
rate-constant: {A: 1.0e+13, b: 0.0, Ea: 10.3}
note: |-
Reaction index: Chemkin #440; RMG #440
Library reaction: FFCM1(-)
Flux pairs: C2H2O-1, C2HO; O, HO;
- equation: C2H2O-1 + O <=> CH2-1 + CO2 # Reaction 441
rate-constant: {A: 1.08e+12, b: 0.0, Ea: 1.351}
note: |-
Reaction index: Chemkin #441; RMG #441
Library reaction: FFCM1(-)
Flux pairs: C2H2O-1, CO2; O, CH2-1;
- equation: C2H2O-1 + O <=> CHO + CHO # Reaction 442
rate-constant: {A: 3.61e+11, b: 0.0, Ea: 1.351}
note: |-
Reaction index: Chemkin #442; RMG #442
Library reaction: FFCM1(-)
Flux pairs: C2H2O-1, CHO; O, CHO;
- equation: C2H2O-1 + O <=> CH2O + CO # Reaction 443
rate-constant: {A: 3.61e+11, b: 0.0, Ea: 1.351}
note: |-
Reaction index: Chemkin #443; RMG #443
Library reaction: FFCM1(-)
Flux pairs: C2H2O-1, CO; O, CH2O;
- equation: C2H2O-1 + HO <=> H2O + C2HO # Reaction 444
rate-constant: {A: 1.12e+04, b: 2.74, Ea: 2.22}
note: |-
Reaction index: Chemkin #444; RMG #444
Library reaction: FFCM1(-)
Flux pairs: C2H2O-1, C2HO; HO, H2O;
- equation: C2H2O-1 + HO <=> CH3 + CO2 # Reaction 445
rate-constant: {A: 6.8e+11, b: 0.0, Ea: -1.013}
note: |-
Reaction index: Chemkin #445; RMG #445
Library reaction: FFCM1(-)
Flux pairs: C2H2O-1, CO2; HO, CH3;
- equation: C2H2O-1 + HO <=> CH3O-2 + CO # Reaction 446
rate-constant: {A: 1.01e+12, b: 0.0, Ea: -1.013}
note: |-
Reaction index: Chemkin #446; RMG #446
Library reaction: FFCM1(-)
Flux pairs: C2H2O-1, CO; HO, CH3O-2;
- equation: C2H2O-1 + CH <=> C2H3 + CO # Reaction 447
rate-constant: {A: 1.45e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #447; RMG #447
Library reaction: FFCM1(-)
Flux pairs: C2H2O-1, C2H3; CH, CO;
- equation: C2H3 + O <=> C2H2O-1 + H # Reaction 448
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #448; RMG #448
Library reaction: FFCM1(-)
Flux pairs: C2H3, C2H2O-1; O, H;
- equation: C2H3O-1 + O <=> C2H2O-1 + HO # Reaction 449
rate-constant: {A: 5.27e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #449; RMG #449
Library reaction: FFCM1(-)
Flux pairs: C2H3O-1, C2H2O-1; O, HO;
- equation: C2H3O-1 + HO <=> C2H2O-1 + H2O # Reaction 450
rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #450; RMG #450
Library reaction: FFCM1(-)
Flux pairs: C2H3O-1, C2H2O-1; HO, H2O;
- equation: C2H3O-1 + O2 <=> C2H2O-1 + HO2 # Reaction 451
rate-constant: {A: 2.3e+10, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #451; RMG #451
Library reaction: FFCM1(-)
Flux pairs: C2H3O-1, C2H2O-1; O2, HO2;
- equation: C2H3O-1 + CH3 <=> C2H2O-1 + CH4 # Reaction 452
rate-constant: {A: 6.08e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #452; RMG #452
Library reaction: FFCM1(-)
Flux pairs: C2H3O-1, C2H2O-1; CH3, CH4;
- equation: C2HO + CH4 <=> C2H2O-1 + CH3 # Reaction 453
rate-constant: {A: 0.0636, b: 4.34, Ea: 20.5}
note: |-
Reaction index: Chemkin #453; RMG #453
Template reaction: H_Abstraction
Flux pairs: C2HO, C2H2O-1; CH4, CH3;
Exact match found for rate rule [C_methane;Cd_Cdd_rad/H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C2H2O-1 + CH3 (+M) <=> C2H5 + CO (+M) # Reaction 454
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.568, -6.929e-03, -4.215e-03, -1.959e-03]
- [4.526, 7.589e-03, 4.603e-03, 2.128e-03]
- [0.2473, -1.858e-03, -1.118e-03, -5.082e-04]
- [0.1199, -2.857e-04, -1.779e-04, -8.644e-05]
- [0.05178, 4.609e-04, 2.8e-04, 1.297e-04]
- [0.01997, 1.394e-04, 8.614e-05, 4.129e-05]
note: |-
Reaction index: Chemkin #454; RMG #454
PDep reaction: PDepNetwork #788
Flux pairs: C2H2O-1, C2H5; CH3, CO;
- equation: C2H2O-1 + H (+M) <=> C2H3O-1 (+M) # Reaction 455
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.29, 0.3743, -0.03758, 1.508e-03]
- [0.5995, 0.5922, -0.03788, -2.988e-03]
- [-0.4666, 0.2988, 0.01139, -5.531e-03]
- [-0.2758, 0.0849, 0.02263, -8.541e-04]
- [-0.1152, -2.561e-03, 0.01032, 2.329e-03]
- [-0.03139, -0.0171, -1.622e-04, 1.499e-03]
note: |-
Reaction index: Chemkin #455; RMG #455
PDep reaction: PDepNetwork #791
Flux pairs: C2H2O-1, C2H3O-1; H, C2H3O-1;
- equation: C2H2O-1 + CH2-1 <=> CH3 + C2HO # Reaction 456
rate-constant: {A: 14.26, b: 3.317, Ea: 6.61}
note: |-
Reaction index: Chemkin #456; RMG #456
Template reaction: H_Abstraction
Flux pairs: C2H2O-1, C2HO; CH2-1, CH3;
Estimated using template [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;CH2_triplet]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: CH2O + C2HO <=> C2H2O-1 + CHO # Reaction 457
rate-constant: {A: 14.91317, b: 3.535, Ea: 10.941}
note: |-
Reaction index: Chemkin #457; RMG #457
Template reaction: H_Abstraction
Flux pairs: C2HO, C2H2O-1; CH2O, CHO;
Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C2H2O-1 + C2H3 <=> C2H4-1 + C2HO # Reaction 458
rate-constant: {A: 0.0834, b: 4.34, Ea: 1.0}
note: |-
Reaction index: Chemkin #458; RMG #458
Template reaction: H_Abstraction
Flux pairs: C2H2O-1, C2HO; C2H3, C2H4-1;
Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H2_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C2H6 + C2HO <=> C2H2O-1 + C2H5 # Reaction 459
rate-constant: {A: 0.099, b: 4.34, Ea: 17.0}
note: |-
Reaction index: Chemkin #459; RMG #459
Template reaction: H_Abstraction
Flux pairs: C2HO, C2H2O-1; C2H6, C2H5;
Estimated using template [C/H3/Cs;Cd_Cdd_rad/H] for rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: H_Abstraction
- equation: H + C2HO (+M) <=> C2H2O-1 (+M) # Reaction 460
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [13.6, 0.2497, -0.03964, 2.834e-03]
- [-0.4116, 0.401, -0.047, -1.434e-03]
- [-0.3233, 0.2303, -5.778e-03, -5.509e-03]
- [-0.1976, 0.1009, 0.01078, -3.004e-03]
- [-0.1076, 0.03431, 9.553e-03, 9.182e-05]
- [-0.05451, 8.385e-03, 4.375e-03, 1.038e-03]
note: |-
Reaction index: Chemkin #460; RMG #460
PDep reaction: PDepNetwork #761
Flux pairs: H, C2H2O-1; C2HO, C2H2O-1;
- equation: HO2 + C2HO <=> C2H2O-1 + O2 # Reaction 461
rate-constant: {A: 0.02051684, b: 4.261, Ea: 16.022}
note: |-
Reaction index: Chemkin #461; RMG #461
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C2HO, C2H2O-1;
Estimated using template [X_H;Cd_Cdd_rad/H] for rate rule [Orad_O_H;Cd_Cdd_rad/H]
Euclidian distance = 2.0
family: H_Abstraction
- equation: CHO + C2HO <=> C2H2O-1 + CO # Reaction 462
rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #462; RMG #462
Template reaction: CO_Disproportionation
Flux pairs: C2HO, C2H2O-1; CHO, CO;
From training reaction 6 used for Cd_pri_rad;HCO
Exact match found for rate rule [Cd_pri_rad;HCO]
Euclidian distance = 0
family: CO_Disproportionation
- equation: C2H3 + C2HO <=> C2H2O-1 + C2H2-1 # Reaction 463
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #463; RMG #463
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C2H3O-1 + CH2-1 <=> C2H2O-1 + CH3 # Reaction 464
rate-constant: {A: 9.03e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #464; RMG #464
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C2H3O-1, C2H2O-1;
Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H3O-1 + H <=> C2H2O-1 + H2 # Reaction 465
rate-constant: {A: 1.082997e+12, b: 0.5, Ea: -0.297}
note: |-
Reaction index: Chemkin #465; RMG #465
Template reaction: Disproportionation
Flux pairs: H, H2; C2H3O-1, C2H2O-1;
Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: HO + CH2-2 <=> H2O + CH # Reaction 466
rate-constant: {A: 2.4e+06, b: 2.0, Ea: -0.49}
note: |-
Reaction index: Chemkin #466; RMG #466
Template reaction: H_Abstraction
Flux pairs: CH2-2, CH; HO, H2O;
Estimated using template [Xbirad_H;O_pri_rad] for rate rule [CH2_singlet_H;O_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C2H3O-1 + CHO <=> C2H2O-1 + CH2O # Reaction 467
rate-constant: {A: 5.43e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #467; RMG #467
Template reaction: Disproportionation
Flux pairs: CHO, C2H2O-1; C2H3O-1, CH2O;
Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_COrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: CH3O-2 + C2HO <=> C2H2O-1 + CH2O # Reaction 468
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #468; RMG #468
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; CH3O-2, CH2O;
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: CH3O-1 + C2HO <=> C2H2O-1 + CH2O # Reaction 469
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #469; RMG #469
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; CH3O-1, CH2O;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H3 + C2H3O-1 <=> C2H2O-1 + C2H4-1 # Reaction 470
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #470; RMG #470
Template reaction: Disproportionation
Flux pairs: C2H3, C2H2O-1; C2H3O-1, C2H4-1;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H5 + C2HO <=> C2H2O-1 + C2H4-1 # Reaction 471
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #471; RMG #471
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C2H5, C2H4-1;
Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-3 + O2 (+M) <=> C3H5O2 (+M) # Reaction 472
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.27, 0.846, -0.08648, 1.726e-03]
- [-1.424, 0.6775, 0.05046, -0.0134]
- [-0.4872, 0.03758, 0.04379, 7.497e-03]
- [-0.1344, -0.04232, -2.107e-03, 4.378e-03]
- [-0.06567, -0.01362, -4.137e-03, -3.096e-04]
- [-0.05488, -1.227e-03, -7.785e-04, -5.868e-05]
note: |-
Reaction index: Chemkin #472; RMG #472
PDep reaction: PDepNetwork #525
Flux pairs: C3H5-3, C3H5O2; O2, C3H5O2;
- equation: C3H4-3 + HO2 (+M) <=> C3H5O2 (+M) # Reaction 473
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [3.576, 0.1892, -0.03373, -1.815e-04]
- [5.922, 0.3456, -0.05845, -1.43e-03]
- [0.03991, 0.2614, -0.03648, -3.578e-03]
- [-0.05583, 0.1591, -0.01275, -4.758e-03]
- [-0.04923, 0.07156, 3.364e-03, -3.902e-03]
- [-0.02242, 0.01614, 9.199e-03, -1.718e-03]
note: |-
Reaction index: Chemkin #473; RMG #473
PDep reaction: PDepNetwork #437
Flux pairs: C3H4-3, C3H5O2; HO2, C3H5O2;
- equation: C3H3-1 + C2H3O-1 <=> C3H4-1 + C2H2O-1 # Reaction 474
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #474; RMG #474
Template reaction: Disproportionation
Flux pairs: C3H3-1, C2H2O-1; C2H3O-1, C3H4-1;
Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_COrad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-1 + C2HO <=> C3H4-1 + C2H2O-1 # Reaction 475
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #475; RMG #475
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C3H5-1, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C2H5 + C2H3O-1 <=> C2H2O-1 + C2H6 # Reaction 476
rate-constant: {A: 6.9e+13, b: -0.35, Ea: 0.0}
note: |-
Reaction index: Chemkin #476; RMG #476
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C2H3O-1, C2H2O-1;
Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H2O-1 + CH3 (+M) <=> C2H3O-1 + CH2-1 (+M) # Reaction 477
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-16.82, -0.06449, -0.03669, -0.01488]
- [25.63, 0.0712, 0.0396, 0.01524]
- [-0.03387, -7.508e-03, -3.322e-03, -5.128e-04]
- [-0.01036, -5.092e-03, -2.999e-03, -1.29e-03]
- [-1.721e-03, 1.704e-03, 7.483e-04, 1.03e-04]
- [-4.081e-03, -2.354e-03, -1.309e-03, -5.061e-04]
note: |-
Reaction index: Chemkin #477; RMG #477
PDep reaction: PDepNetwork #789
Flux pairs: C2H2O-1, C2H3O-1; CH3, CH2-1;
- equation: C2H2O-1 + CH3 (+M) <=> C2H3O-1 + CH2-2 (+M) # Reaction 478
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-19.96, -6.094e-04, -3.736e-04, -1.762e-04]
- [25.81, 3.876e-04, 2.375e-04, 1.119e-04]
- [0.2452, -1.982e-04, -1.215e-04, -5.725e-05]
- [0.1221, -5.276e-05, -3.236e-05, -1.528e-05]
- [0.04311, 4.073e-05, 2.496e-05, 1.177e-05]
- [0.02468, 3.16e-05, 1.938e-05, 9.145e-06]
note: |-
Reaction index: Chemkin #478; RMG #478
PDep reaction: PDepNetwork #788
Flux pairs: C2H2O-1, C2H3O-1; CH3, CH2-2;
- equation: C3H3-1 + CH3 (+M) <=> C4H6-3 (+M) # Reaction 479
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.12, -1.148, -0.04733, 2.793e-03]
- [0.8525, 0.5868, -0.05845, -3.133e-03]
- [0.07897, 0.3523, -4.073e-03, -0.01009]
- [-0.1498, 0.1356, 0.02624, -7.962e-03]
- [-0.1388, 6.742e-03, 0.02536, -1.141e-03]
- [-0.0755, -0.03846, 0.01041, 3.527e-03]
note: |-
Reaction index: Chemkin #479; RMG #479
PDep reaction: PDepNetwork #317
Flux pairs: C3H3-1, C4H6-3; CH3, C4H6-3;
- equation: C4H6-3 (+M) <=> C3H4-2 + CH2-2 (+M) # Reaction 480
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-29.43, 1.454, -0.02706, -0.01194]
- [34.98, -0.01099, -6.258e-03, -2.531e-03]
- [-0.1136, -8.043e-03, -4.65e-03, -1.945e-03]
- [-0.169, 7.166e-03, 4.1e-03, 1.676e-03]
- [-0.1277, 9.192e-03, 5.245e-03, 2.132e-03]
- [-0.04978, 4.527e-03, 2.543e-03, 9.973e-04]
note: |-
Reaction index: Chemkin #480; RMG #480
PDep reaction: PDepNetwork #799
Flux pairs: C4H6-3, C3H4-2; C4H6-3, CH2-2;
- equation: C3H3O-2 + C3H3-1 <=> C3H4-1 + C3H2O-1 # Reaction 481
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #481; RMG #481
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H2O-1; C3H3O-2, C3H4-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H3-1 + CH3 (+M) <=> C4H6-2 (+M) # Reaction 482
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.94, 0.2601, -0.04695, 4.424e-03]
- [-0.7998, 0.4423, -0.06578, 1.04e-03]
- [-0.4424, 0.2891, -0.02222, -6.587e-03]
- [-0.2462, 0.1391, 8.346e-03, -7.721e-03]
- [-0.1157, 0.03741, 0.0176, -3.839e-03]
- [-0.03954, -0.01099, 0.01318, 4.811e-04]
note: |-
Reaction index: Chemkin #482; RMG #482
PDep reaction: PDepNetwork #317
Flux pairs: C3H3-1, C4H6-2; CH3, C4H6-2;
- equation: C4H6-3 (+M) <=> C4H6-2 (+M) # Reaction 483
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.212, 0.8107, -0.1361, -4.391e-03]
- [1.915, 0.5289, 0.02817, -0.02727]
- [-0.2254, 0.07276, 0.0405, 2.664e-03]
- [-0.09442, 0.01311, 0.01578, 5.17e-03]
- [-0.06031, 0.01156, 8.151e-03, 2.618e-03]
- [-0.02568, -1.194e-03, 3.276e-03, 2.011e-03]
note: |-
Reaction index: Chemkin #483; RMG #483
PDep reaction: PDepNetwork #799
Flux pairs: C4H6-3, C4H6-2;
- equation: C4H6-2 (+M) <=> C3H4-1 + CH2-2 (+M) # Reaction 484
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-28.32, 0.6388, -0.1284, 0.01507]
- [34.13, 0.6154, 4.489e-03, -0.03168]
- [-0.5752, 0.1967, 0.05755, -0.01061]
- [-0.2567, 0.01641, 0.03174, 6.516e-03]
- [-0.07524, -0.02917, 3.677e-03, 7.055e-03]
- [6.445e-05, -0.02451, -8.126e-03, 2.167e-03]
note: |-
Reaction index: Chemkin #484; RMG #484
PDep reaction: PDepNetwork #800
Flux pairs: C4H6-2, C3H4-1; C4H6-2, CH2-2;
- equation: C4H6-2 (+M) <=> C3H4-2 + CH2-2 (+M) # Reaction 485
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-46.82, 1.313, -0.1012, -0.03706]
- [49.11, 0.1316, 0.06503, 0.01867]
- [-0.5476, -8.362e-03, -1.471e-03, 1.824e-03]
- [-0.1999, -1.814e-03, -6.209e-04, 2.014e-04]
- [-0.03509, 4.802e-03, 2.506e-03, 8.307e-04]
- [0.01597, 4.387e-03, 2.189e-03, 6.129e-04]
note: |-
Reaction index: Chemkin #485; RMG #485
PDep reaction: PDepNetwork #800
Flux pairs: C4H6-2, C3H4-2; C4H6-2, CH2-2;
- equation: C4H6-5 + H (+M) <=> C4H6-1 + H (+M) # Reaction 486
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.295, -0.964, -0.05731, 4.074e-03]
- [7.176, 0.7709, -0.03002, -9.837e-03]
- [0.2687, 0.2924, 0.04632, -9.891e-03]
- [-0.1059, -7.682e-03, 0.04471, 3.187e-03]
- [-0.07886, -0.08046, 8.493e-03, 8.509e-03]
- [-0.01498, -0.04437, -0.01278, 3.61e-03]
note: |-
Reaction index: Chemkin #486; RMG #486
PDep reaction: PDepNetwork #763
Flux pairs: C4H6-5, C4H6-1; H, H;
- equation: C4H6-5 + H (+M) <=> C3H5-3 + CH2-2 (+M) # Reaction 487
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-10.46, -0.1726, -0.08668, -0.02649]
- [20.83, 0.1714, 0.08211, 0.02178]
- [-0.2452, 0.02238, 0.01449, 6.973e-03]
- [-0.1132, -0.01962, -8.597e-03, -1.489e-03]
- [-0.042, -0.01144, -6.488e-03, -2.517e-03]
- [-0.01251, -2.73e-04, -7.671e-04, -7.778e-04]
note: |-
Reaction index: Chemkin #487; RMG #487
PDep reaction: PDepNetwork #763
Flux pairs: C4H6-5, C3H5-3; H, CH2-2;
- equation: C4H6-5 + H (+M) <=> C3H5-1 + CH2-1 (+M) # Reaction 488
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-18.53, -0.04127, -0.02422, -0.01047]
- [29.02, 0.04095, 0.02377, 0.01004]
- [-0.2319, 3.612e-03, 2.329e-03, 1.194e-03]
- [-0.1064, -4.877e-03, -2.806e-03, -1.161e-03]
- [-0.04021, -2.118e-03, -1.301e-03, -6.138e-04]
- [-0.01575, 2.19e-04, 9.543e-05, 1.077e-05]
note: |-
Reaction index: Chemkin #488; RMG #488
PDep reaction: PDepNetwork #763
Flux pairs: C4H6-5, C3H5-1; H, CH2-1;
- equation: CH2O + C2H <=> CHO + C2H2-1 # Reaction 489
rate-constant: {A: 5400.0, b: 2.81, Ea: 5.862}
note: |-
Reaction index: Chemkin #489; RMG #489
Library reaction: FFCM1(-)
Flux pairs: C2H, C2H2-1; CH2O, CHO;
- equation: C2H + CH4 <=> CH3 + C2H2-1 # Reaction 490
rate-constant: {A: 1.3e+13, b: 0.0, Ea: 0.6}
note: |-
Reaction index: Chemkin #490; RMG #490
Library reaction: FFCM1(-)
Flux pairs: C2H, C2H2-1; CH4, CH3;
- equation: H + C2H (+M) <=> C2H2-1 (+M) # Reaction 491
type: falloff
low-P-rate-constant: {A: 3.75e+33, b: -4.8, Ea: 1.9}
high-P-rate-constant: {A: 2.25e+13, b: 0.32, Ea: 0.0}
Troe: {A: 0.646, T3: 132.0, T1: 1320.0, T2: 5570.0}
efficiencies: {Ar: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #491; RMG #491
Library reaction: FFCM1(-)
Flux pairs: H, C2H2-1; C2H, C2H2-1;
- equation: O + C2H <=> CH + CO # Reaction 492
rate-constant: {A: 5.4e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #492; RMG #492
Library reaction: FFCM1(-)
Flux pairs: C2H, CO; O, CH;
- equation: HO + C2H <=> H + C2HO # Reaction 493
rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #493; RMG #493
Library reaction: FFCM1(-)
Flux pairs: C2H, C2HO; HO, H;
- equation: H2 + C2H <=> H + C2H2-1 # Reaction 494
rate-constant: {A: 2.11e+06, b: 2.32, Ea: 0.882}
note: |-
Reaction index: Chemkin #494; RMG #494
Library reaction: FFCM1(-)
Flux pairs: C2H, C2H2-1; H2, H;
- equation: C2H + O2 <=> CHO + CO # Reaction 495
rate-constant: {A: 1.63e+14, b: -0.35, Ea: 0.0}
note: |-
Reaction index: Chemkin #495; RMG #495
Library reaction: FFCM1(-)
Flux pairs: C2H, CO; O2, CHO;
- equation: HO + C2H2-1 <=> H2O + C2H # Reaction 496
rate-constant: {A: 2.63e+06, b: 2.14, Ea: 17.06}
note: |-
Reaction index: Chemkin #496; RMG #496
Library reaction: FFCM1(-)
Flux pairs: C2H2-1, C2H; HO, H2O;
- equation: HO2 + C2H <=> O2 + C2H2-1 # Reaction 497
rate-constant: {A: 4.949747e+10, b: 0.0, Ea: -1.637}
note: |-
Reaction index: Chemkin #497; RMG #497
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C2H, C2H2-1;
Estimated using template [Orad_O_H;Y_rad] for rate rule [Orad_O_H;Ct_rad/Ct]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C2H3 + C2H <=> C2H2-1 + C2H2-1 # Reaction 498
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #498; RMG #498
Template reaction: Disproportionation
Flux pairs: C2H, C2H2-1; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: H2O2 + C2H <=> HO2 + C2H2-1 # Reaction 499
rate-constant: {A: 11.92344, b: 3.295, Ea: 1.767}
note: |-
Reaction index: Chemkin #499; RMG #499
Template reaction: H_Abstraction
Flux pairs: H2O2, HO2; C2H, C2H2-1;
Estimated using template [H2O2;Y_rad] for rate rule [H2O2;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: CHO + C2H <=> CO + C2H2-1 # Reaction 500
rate-constant: {A: 1.347651e+15, b: -0.548, Ea: 0.393}
note: |-
Reaction index: Chemkin #500; RMG #500
Template reaction: CO_Disproportionation
Flux pairs: C2H, C2H2-1; CHO, CO;
Estimated using template [Y_rad;HCO] for rate rule [Ct_rad/Ct;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation
- equation: HO + C2H <=> O + C2H2-1 # Reaction 501
rate-constant: {A: 1.075524e+10, b: 0.918, Ea: 3.548}
note: |-
Reaction index: Chemkin #501; RMG #501
Template reaction: H_Abstraction
Flux pairs: HO, O; C2H, C2H2-1;
Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Ct_rad] + [Xrad_H;Y_rad] for rate rule [OH_rad_H;Ct_rad/Ct]
Euclidian distance = 2.2360679775
family: H_Abstraction
- equation: CH3 + C2H <=> CH2-1 + C2H2-1 # Reaction 502
rate-constant: {A: 4.8e+06, b: 1.87, Ea: 7.57}
note: |-
Reaction index: Chemkin #502; RMG #502
Template reaction: H_Abstraction
Flux pairs: CH3, CH2-1; C2H, C2H2-1;
Estimated using template [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: CH3O-2 + C2H <=> CH2O + C2H2-1 # Reaction 503
rate-constant: {A: 3.61e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #503; RMG #503
Template reaction: Disproportionation
Flux pairs: C2H, CH2O; CH3O-2, C2H2-1;
Matched reaction 0 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training
This reaction matched rate rule [Ct_rad/Ct;O_Csrad]
family: Disproportionation
- equation: CH3O-1 + C2H <=> CH2O + C2H2-1 # Reaction 504
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #504; RMG #504
Template reaction: Disproportionation
Flux pairs: C2H, CH2O; CH3O-1, C2H2-1;
Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H4-1 + C2H <=> C2H3 + C2H2-1 # Reaction 505
rate-constant: {A: 3.982234e+04, b: 2.533, Ea: 14.978}
note: |-
Reaction index: Chemkin #505; RMG #505
Template reaction: H_Abstraction
Flux pairs: C2H4-1, C2H3; C2H, C2H2-1;
Estimated using template [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C2H2O-1 + C2H <=> C2HO + C2H2-1 # Reaction 506
rate-constant: {A: 14.26, b: 3.317, Ea: 6.61}
note: |-
Reaction index: Chemkin #506; RMG #506
Template reaction: H_Abstraction
Flux pairs: C2H2O-1, C2HO; C2H, C2H2-1;
Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C2HO (+M) <=> O + C2H (+M) # Reaction 507
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-64.88, 1.492, -4.743e-03, -2.209e-03]
- [63.0, 6.432e-03, 3.905e-03, 1.808e-03]
- [-0.2375, 6.941e-04, 4.298e-04, 2.067e-04]
- [-0.1122, 6.307e-05, 3.997e-05, 2.006e-05]
- [-0.05475, -2.273e-05, -1.363e-05, -6.153e-06]
- [-0.02651, -2.648e-05, -1.617e-05, -7.563e-06]
note: |-
Reaction index: Chemkin #507; RMG #507
PDep reaction: PDepNetwork #105
Flux pairs: C2HO, O; C2HO, C2H;
- equation: C2H5 + C2H <=> C2H4-1 + C2H2-1 # Reaction 508
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #508; RMG #508
Template reaction: Disproportionation
Flux pairs: C2H, C2H4-1; C2H5, C2H2-1;
Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-1 + C2H <=> C3H4-1 + C2H2-1 # Reaction 509
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #509; RMG #509
Template reaction: Disproportionation
Flux pairs: C2H, C3H4-1; C3H5-1, C2H2-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: CH3 + C2H (+M) <=> C3H4-1 (+M) # Reaction 510
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [13.17, 0.1438, -0.02457, 1.007e-03]
- [-0.382, 0.2656, -0.04249, 8.668e-04]
- [-0.2619, 0.2098, -0.02659, -1.469e-03]
- [-0.1849, 0.1417, -9.613e-03, -3.069e-03]
- [-0.1215, 0.08118, 2.131e-03, -3.028e-03]
- [-0.07302, 0.03867, 6.955e-03, -1.851e-03]
note: |-
Reaction index: Chemkin #510; RMG #510
PDep reaction: PDepNetwork #1307
Flux pairs: CH3, C3H4-1; C2H, C3H4-1;
- equation: C3H4-2 (+M) <=> CH3 + C2H (+M) # Reaction 511
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-18.84, 1.216, -0.1362, -0.03813]
- [25.86, 0.2167, 0.09058, 0.01491]
- [-0.2858, 0.01734, 0.01367, 7.158e-03]
- [-0.1795, -9.665e-03, -2.78e-03, 9.341e-04]
- [-0.1437, -2.66e-03, -1.133e-03, -3.522e-05]
- [-0.09785, 3.966e-03, 1.902e-03, 5.233e-04]
note: |-
Reaction index: Chemkin #511; RMG #511
PDep reaction: PDepNetwork #116
Flux pairs: C3H4-2, CH3; C3H4-2, C2H;
- equation: C3H4-3 + C2H <=> C3H3-1 + C2H2-1 # Reaction 512
rate-constant: {A: 28.52, b: 3.317, Ea: 6.61}
note: |-
Reaction index: Chemkin #512; RMG #512
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; C2H, C2H2-1;
Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H4-1 + C2H <=> C3H3-1 + C2H2-1 # Reaction 513
rate-constant: {A: 482.2588, b: 3.145, Ea: 5.068}
note: |-
Reaction index: Chemkin #513; RMG #513
Template reaction: H_Abstraction
Flux pairs: C3H4-1, C3H3-1; C2H, C2H2-1;
Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H3-1 (+M) <=> CH2-1 + C2H (+M) # Reaction 514
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-47.17, 1.39, -0.06139, -0.02374]
- [50.58, 0.07196, 0.03816, 0.01307]
- [-0.3193, 0.01944, 0.01111, 4.511e-03]
- [-0.08107, -2.938e-03, -1.117e-03, 2.027e-05]
- [-3.908e-03, -4.938e-03, -2.685e-03, -9.677e-04]
- [0.01684, -3.213e-03, -1.893e-03, -8.16e-04]
note: |-
Reaction index: Chemkin #514; RMG #514
PDep reaction: PDepNetwork #301
Flux pairs: C3H3-1, CH2-1; C3H3-1, C2H;
- equation: C3H3-1 + CH3 (+M) <=> C2H5 + C2H (+M) # Reaction 515
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-5.115, -0.3958, -0.1439, -0.01569]
- [15.02, 0.3911, 0.1199, -1.953e-03]
- [-0.07146, 0.04793, 0.03805, 0.01581]
- [-0.03923, -0.02793, -4.885e-03, 4.791e-03]
- [-0.03214, -0.02259, -0.01094, -2.268e-03]
- [-0.01834, -5.669e-03, -5.217e-03, -2.966e-03]
note: |-
Reaction index: Chemkin #515; RMG #515
PDep reaction: PDepNetwork #317
Flux pairs: C3H3-1, C2H; CH3, C2H5;
- equation: C3H5-3 + C2H <=> C3H4-3 + C2H2-1 # Reaction 516
rate-constant: {A: 4.777219e+12, b: 0.0, Ea: 3.0}
note: |-
Reaction index: Chemkin #516; RMG #516
Template reaction: Disproportionation
Flux pairs: C2H, C3H4-3; C3H5-3, C2H2-1;
Estimated using average of templates [Y_rad;Cdpri_Csrad] + [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H7 + C2H <=> C3H6-1 + C2H2-1 # Reaction 517
rate-constant: {A: 1.206e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #517; RMG #517
Template reaction: Disproportionation
Flux pairs: C2H, C3H6-1; C3H7, C2H2-1;
Exact match found for rate rule [Ct_rad/Ct;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H6-1 + C2H <=> C3H5-3 + C2H2-1 # Reaction 518
rate-constant: {A: 4893.197, b: 2.796, Ea: 3.096}
note: |-
Reaction index: Chemkin #518; RMG #518
Template reaction: H_Abstraction
Flux pairs: C3H6-1, C3H5-3; C2H, C2H2-1;
Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H3O-2 + C2H <=> C3H2O-1 + C2H2-1 # Reaction 519
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #519; RMG #519
Template reaction: Disproportionation
Flux pairs: C2H, C3H2O-1; C3H3O-2, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H2O-1 (+M) <=> CHO + C2H (+M) # Reaction 520
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-30.37, 1.266, -0.1096, -0.02818]
- [36.38, 0.2267, 0.09684, 0.01749]
- [-0.5383, 0.01702, 0.01634, 0.01013]
- [-0.2037, -9.61e-03, -3.344e-03, 5.487e-04]
- [-0.06231, -7.7e-03, -4.343e-03, -1.568e-03]
- [-6.271e-03, -3.479e-03, -2.257e-03, -1.125e-03]
note: |-
Reaction index: Chemkin #520; RMG #520
PDep reaction: PDepNetwork #564
Flux pairs: C3H2O-1, CHO; C3H2O-1, C2H;
- equation: C2H3O-1 + C2H <=> C2H2O-1 + C2H2-1 # Reaction 521
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #521; RMG #521
Template reaction: Disproportionation
Flux pairs: C2H, C2H2O-1; C2H3O-1, C2H2-1;
Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H6-2 (+M) <=> C2H5 + C2H (+M) # Reaction 522
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-34.21, 1.056, -0.1545, -0.01357]
- [39.64, 0.4013, 0.1107, -9.125e-03]
- [-0.6137, 0.06474, 0.04349, 0.01436]
- [-0.2132, -0.0178, 1.228e-03, 6.599e-03]
- [-0.04211, -0.02129, -8.776e-03, -6.42e-04]
- [0.01766, -8.387e-03, -6.081e-03, -2.632e-03]
note: |-
Reaction index: Chemkin #522; RMG #522
PDep reaction: PDepNetwork #800
Flux pairs: C4H6-2, C2H5; C4H6-2, C2H;
- equation: C2H + O2 (+M) <=> O + C2HO (+M) # Reaction 523
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [14.42, -5.258e-04, -3.224e-04, -1.521e-04]
- [-0.01291, 2.73e-04, 1.673e-04, 7.891e-05]
- [-0.01096, -1.486e-04, -9.104e-05, -4.292e-05]
- [-8.363e-03, -8.802e-05, -5.396e-05, -2.546e-05]
- [-5.843e-03, -4.162e-05, -2.551e-05, -1.203e-05]
- [-3.825e-03, -1.884e-05, -1.154e-05, -5.441e-06]
note: |-
Reaction index: Chemkin #523; RMG #523
PDep reaction: PDepNetwork #809
Flux pairs: C2H, C2HO; O2, O;
- equation: C3H6-1 + C3H3-1 <=> C3H5-3 + C3H4-3 # Reaction 524
rate-constant: {A: 4.92e-03, b: 4.34, Ea: 10.9}
note: |-
Reaction index: Chemkin #524; RMG #524
Template reaction: H_Abstraction
Flux pairs: C3H3-1, C3H4-3; C3H6-1, C3H5-3;
Estimated using template [C/H3/Cd;Cd_Cdd_rad/H] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cdd_rad/H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H5-1 + C3H4-3 <=> C3H6-1 + C3H3-1 # Reaction 525
rate-constant: {A: 0.1668, b: 4.34, Ea: 1.0}
note: |-
Reaction index: Chemkin #525; RMG #525
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; C3H5-1, C3H6-1;
Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H5-1 + C3H4-1 <=> C3H6-1 + C3H3-1 # Reaction 526
rate-constant: {A: 0.02076, b: 4.34, Ea: 0.6}
note: |-
Reaction index: Chemkin #526; RMG #526
Template reaction: H_Abstraction
Flux pairs: C3H4-1, C3H3-1; C3H5-1, C3H6-1;
Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H\Cs_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H4-3 + C2HO <=> C3H3-1 + C2H2O-1 # Reaction 527
rate-constant: {A: 0.1232, b: 4.34, Ea: 11.9}
note: |-
Reaction index: Chemkin #527; RMG #527
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; C2HO, C2H2O-1;
Exact match found for rate rule [Cd_Cdd/H2;Cd_Cdd_rad/H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H4-1 + C2HO <=> C3H3-1 + C2H2O-1 # Reaction 528
rate-constant: {A: 0.0153, b: 4.34, Ea: 11.5}
note: |-
Reaction index: Chemkin #528; RMG #528
Template reaction: H_Abstraction
Flux pairs: C3H4-1, C3H3-1; C2HO, C2H2O-1;
Exact match found for rate rule [C/H3/Ct;Cd_Cdd_rad/H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H3-1 + C2H3O-1 <=> C3H4-3 + C2H2O-1 # Reaction 529
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #529; RMG #529
Template reaction: Disproportionation
Flux pairs: C3H3-1, C2H2O-1; C2H3O-1, C3H4-3;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-3 + C2HO <=> C3H4-3 + C2H2O-1 # Reaction 530
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #530; RMG #530
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C3H5-3, C3H4-3;
Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H5-3 + C2H3O-1 <=> C3H6-1 + C2H2O-1 # Reaction 531
rate-constant: {A: 1.374e+14, b: -0.35, Ea: -0.13}
note: |-
Reaction index: Chemkin #531; RMG #531
Template reaction: Disproportionation
Flux pairs: C3H5-3, C2H2O-1; C2H3O-1, C3H6-1;
Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C3H5-1 + C2H3O-1 <=> C3H6-1 + C2H2O-1 # Reaction 532
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #532; RMG #532
Template reaction: Disproportionation
Flux pairs: C3H5-1, C2H2O-1; C2H3O-1, C3H6-1;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H7 + C2HO <=> C3H6-1 + C2H2O-1 # Reaction 533
rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #533; RMG #533
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C3H7, C3H6-1;
Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C2H3O-1 + C2HO <=> C2H2O-1 + C2H2O-1 # Reaction 534
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #534; RMG #534
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C2H3O-1, C2H2O-1;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3-1 + HO (+M) <=> CH3O-2 + C2H (+M) # Reaction 535
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-2.081, -0.3363, -0.1324, -0.02008]
- [13.0, 0.3494, 0.1204, 6.209e-03]
- [-0.08786, 0.02404, 0.02789, 0.0156]
- [-0.06545, -0.02445, -7.4e-03, 1.997e-03]
- [-0.037, -0.01573, -8.899e-03, -2.892e-03]
- [-0.01846, -4.438e-03, -3.569e-03, -2.116e-03]
note: |-
Reaction index: Chemkin #535; RMG #535
PDep reaction: PDepNetwork #323
Flux pairs: C3H3-1, C2H; HO, CH3O-2;
- equation: H2O2 + C2HO <=> C2H2O-1 + HO2 # Reaction 536
rate-constant: {A: 1.322876, b: 3.555, Ea: -5.755}
note: |-
Reaction index: Chemkin #536; RMG #536
Template reaction: H_Abstraction
Flux pairs: H2O2, HO2; C2HO, C2H2O-1;
Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H3O-2 + O2 (+M) <=> C3H3O3-2 (+M) # Reaction 537
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [13.64, -0.2811, -0.1236, -0.02667]
- [-0.3094, 0.2574, 0.1006, 0.01253]
- [-0.5384, 5.329e-03, 0.01521, 0.01189]
- [-0.2936, 1.822e-03, 6.949e-04, 1.009e-03]
- [-0.1287, 6.741e-03, 3.216e-03, 6.347e-04]
- [-0.03648, 0.01726, 6.14e-03, 2.614e-04]
note: |-
Reaction index: Chemkin #537; RMG #537
PDep reaction: PDepNetwork #554
Flux pairs: C3H3O-2, C3H3O3-2; O2, C3H3O3-2;
- equation: C3H3O-2 + C3H3-1 <=> C3H2O-1 + C3H4-3 # Reaction 538
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #538; RMG #538
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H2O-1; C3H3O-2, C3H4-3;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H3-1 + O2 (+M) <=> C3H3O2-1 (+M) # Reaction 539
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [9.649, 0.4324, -0.0146, -8.292e-03]
- [0.6857, 0.788, -0.07558, 3.159e-03]
- [-0.258, 0.2486, 0.03272, -8.907e-03]
- [-0.1048, 0.01255, 0.02786, 2.572e-03]
- [-0.03705, -0.01986, 6.476e-03, 3.391e-03]
- [-0.02542, -7.371e-03, 1.169e-03, 1.201e-03]
note: |-
Reaction index: Chemkin #539; RMG #539
PDep reaction: PDepNetwork #302
Flux pairs: C3H3-1, C3H3O2-1; O2, C3H3O2-1;
- equation: C3H3O2-1 (+M) <=> C3H3O2-3 (+M) # Reaction 540
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [4.534, 0.3608, -0.04138, 3.312e-03]
- [4.52, 0.5603, -0.03643, -4.058e-03]
- [-0.5692, 0.2894, 0.01393, -8.282e-03]
- [-0.2964, 0.1023, 0.02321, -3.079e-03]
- [-0.1437, 0.02915, 9.75e-03, 1.531e-03]
- [-0.07253, 0.01346, -2.399e-04, 1.809e-03]
note: |-
Reaction index: Chemkin #540; RMG #540
PDep reaction: PDepNetwork #991
Flux pairs: C3H3O2-1, C3H3O2-3;
- equation: C3H3O2-2 (+M) <=> C3H3O2-1 (+M) # Reaction 541
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [3.353, -0.145, -0.1792, -4.546e-03]
- [5.617, 1.099, 0.05093, -0.02925]
- [-0.6107, 0.3077, 0.04441, 7.622e-03]
- [-0.335, 0.08373, 0.01, 3.121e-03]
- [-0.1129, 8.778e-03, 9.562e-03, 2.597e-03]
- [-0.06714, 0.03767, 4.688e-03, 9.627e-06]
note: |-
Reaction index: Chemkin #541; RMG #541
PDep reaction: PDepNetwork #431
Flux pairs: C3H3O2-2, C3H3O2-1;
- equation: C3H5-3 + C2H3O-1 <=> C3H4-3 + C2H4O-1 # Reaction 542
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #542; RMG #542
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C3H4-3; C3H5-3, C2H4O-1;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Csrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H3O-2 + C2HO <=> C3H2O-1 + C2H2O-1 # Reaction 543
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #543; RMG #543
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C3H3O-2, C3H2O-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H3O2-1 (+M) <=> C3H3O-2 + O (+M) # Reaction 544
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-2.648, 1.313, -0.09141, -0.02625]
- [12.28, 0.1847, 0.08365, 0.01874]
- [-0.3391, -4.91e-03, 3.128e-03, 5.011e-03]
- [-0.09729, -0.01085, -5.252e-03, -1.197e-03]
- [-0.05772, 1.629e-03, 4.104e-04, -1.957e-04]
- [-0.06134, 6.365e-03, 3.077e-03, 8.317e-04]
note: |-
Reaction index: Chemkin #544; RMG #544
PDep reaction: PDepNetwork #991
Flux pairs: C3H3O2-1, C3H3O-2; C3H3O2-1, O;
- equation: C2H + CH2-2 <=> CH + C2H2-1 # Reaction 545
rate-constant: {A: 4.493465e+09, b: 1.054, Ea: 2.201}
note: |-
Reaction index: Chemkin #545; RMG #545
Template reaction: H_Abstraction
Flux pairs: CH2-2, CH; C2H, C2H2-1;
Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Ct_rad] + [Xbirad_H;Y_rad] for rate rule [CH2_singlet_H;Ct_rad/Ct]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H4-1 + CH3 (+M) <=> C4H6-1 + H (+M) # Reaction 546
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [5.633, -0.7852, -0.06766, 5.271e-03]
- [6.193, 0.8198, 0.01279, -0.01402]
- [0.1659, 0.1105, 0.06817, -3.008e-04]
- [-0.03138, -0.11, 0.01105, 0.01064]
- [8.358e-03, -0.06154, -0.02075, 2.606e-03]
- [0.02576, 2.288e-03, -0.01116, -3.456e-03]
note: |-
Reaction index: Chemkin #546; RMG #546
PDep reaction: PDepNetwork #123
Flux pairs: C3H4-1, C4H6-1; CH3, H;
- equation: CH3 + C2HO (+M) <=> CH3O-1 + C2H (+M) # Reaction 547
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-12.72, -5.819e-03, -3.543e-03, -1.649e-03]
- [21.96, 7.32e-03, 4.449e-03, 2.064e-03]
- [0.03214, -1.703e-03, -1.025e-03, -4.658e-04]
- [0.02845, 1.151e-04, 6.466e-05, 2.511e-05]
- [0.01292, -9.349e-05, -5.606e-05, -2.532e-05]
- [4.749e-03, -4.656e-05, -2.873e-05, -1.373e-05]
note: |-
Reaction index: Chemkin #547; RMG #547
PDep reaction: PDepNetwork #299
Flux pairs: C2HO, C2H; CH3, CH3O-1;
- equation: C3H3-1 + CH2O (+M) <=> C3H3O-2 + CH2-1 (+M) # Reaction 548
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-18.08, -9.5e-05, -5.826e-05, -2.75e-05]
- [26.83, 8.121e-05, 4.98e-05, 2.351e-05]
- [0.07148, -3.497e-05, -2.144e-05, -1.012e-05]
- [0.01659, 1.278e-05, 7.834e-06, 3.698e-06]
- [3.146e-03, 1.155e-05, 7.082e-06, 3.344e-06]
- [-3.863e-04, 6.714e-06, 4.117e-06, 1.944e-06]
note: |-
Reaction index: Chemkin #548; RMG #548
PDep reaction: PDepNetwork #328
Flux pairs: C3H3-1, C3H3O-2; CH2O, CH2-1;
- equation: C3H3-1 + CO (+M) <=> C2H2O-1 + C2H (+M) # Reaction 549
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-19.56, -0.06417, -0.03719, -0.01569]
- [26.39, 0.04069, 0.02311, 9.291e-03]
- [0.1772, 0.01285, 7.635e-03, 3.381e-03]
- [0.02821, 6.157e-03, 3.59e-03, 1.54e-03]
- [-0.01125, -3.718e-03, -2.006e-03, -7.079e-04]
- [-0.01714, -5.907e-03, -3.242e-03, -1.205e-03]
note: |-
Reaction index: Chemkin #549; RMG #549
PDep reaction: PDepNetwork #307
Flux pairs: C3H3-1, C2H2O-1; CO, C2H;
- equation: CH3 + CHO2-1 <=> CO2 + CH4 # Reaction 550
rate-constant: {A: 1.165504e+10, b: 0.935, Ea: 1.05}
note: |-
Reaction index: Chemkin #550; RMG #550
Template reaction: Disproportionation
Flux pairs: CH3, CH4; CHO2-1, CO2;
Estimated using template [C_methyl;O_Rrad] for rate rule [C_methyl;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: CH2-1 + CHO2-1 <=> CH3 + CO2 # Reaction 551
rate-constant: {A: 1.21e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #551; RMG #551
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; CHO2-1, CO2;
Estimated using template [CH2_triplet;O_Rrad] for rate rule [CH2_triplet;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: CHO2-1 + O2 <=> HO2 + CO2 # Reaction 552
rate-constant: {A: 1.14418e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #552; RMG #552
Template reaction: Disproportionation
Flux pairs: O2, HO2; CHO2-1, CO2;
Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: HO2 + CO2 (+M) <=> CHO2-1 + O2 (+M) # Reaction 553
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-6.054, -0.03365, -0.02007, -8.972e-03]
- [15.82, 0.01607, 9.375e-03, 3.998e-03]
- [-3.344e-04, -9.267e-03, -5.357e-03, -2.24e-03]
- [0.01154, 1.396e-03, 7.723e-04, 2.913e-04]
- [-2.042e-03, 4.077e-03, 2.419e-03, 1.068e-03]
- [-3.116e-04, 3.768e-03, 2.23e-03, 9.808e-04]
note: |-
Reaction index: Chemkin #553; RMG #553
PDep reaction: PDepNetwork #11
Flux pairs: CO2, CHO2-1; HO2, O2;
- equation: H + CHO2-1 <=> H2 + CO2 # Reaction 554
rate-constant: {A: 9.797959e+10, b: 0.75, Ea: 0.19}
note: |-
Reaction index: Chemkin #554; RMG #554
Template reaction: Disproportionation
Flux pairs: H, H2; CHO2-1, CO2;
Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: CHO2-1 (+M) <=> H + CO2 (+M) # Reaction 555
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.473, 1.029, -0.08609, -7.2e-03]
- [2.326, 0.4175, 0.05505, -1.469e-03]
- [-0.08518, 0.01318, 0.01316, 3.382e-03]
- [-6.988e-03, -5.561e-03, -2.166e-04, 2.374e-04]
- [-0.01183, 1.37e-03, 6.727e-04, 1.016e-04]
- [-0.02375, 4.347e-03, 9.863e-04, 1.86e-04]
note: |-
Reaction index: Chemkin #555; RMG #555
PDep reaction: PDepNetwork #1091
Flux pairs: CHO2-1, H; CHO2-1, CO2;
- equation: C2H + CHO2-1 <=> CO2 + C2H2-1 # Reaction 556
rate-constant: {A: 1.203333e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #556; RMG #556
Template reaction: Disproportionation
Flux pairs: C2H, C2H2-1; CHO2-1, CO2;
Estimated using template [Ct_rad/Ct;O_Rrad] for rate rule [Ct_rad/Ct;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: O + CHO2-1 <=> HO + CO2 # Reaction 557
rate-constant: {A: 1.727194e+11, b: 0.75, Ea: -0.18}
note: |-
Reaction index: Chemkin #557; RMG #557
Template reaction: Disproportionation
Flux pairs: O, HO; CHO2-1, CO2;
Estimated using template [O_atom_triplet;O_Rrad] for rate rule [O_atom_triplet;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: HO + CHO2-1 <=> H2O + CO2 # Reaction 558
rate-constant: {A: 7.605261e+09, b: 1.0, Ea: -0.595}
note: |-
Reaction index: Chemkin #558; RMG #558
Template reaction: Disproportionation
Flux pairs: HO, H2O; CHO2-1, CO2;
Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: CHO + CHO2-1 <=> CH2O + CO2 # Reaction 559
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #559; RMG #559
Template reaction: Disproportionation
Flux pairs: CHO, CH2O; CHO2-1, CO2;
Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: HO + CO2 (+M) <=> O + CHO2-1 (+M) # Reaction 560
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-42.45, -5.102e-04, -3.128e-04, -1.476e-04]
- [46.89, 7.804e-05, 4.784e-05, 2.256e-05]
- [0.09172, 9.985e-05, 6.12e-05, 2.886e-05]
- [0.03883, 7.687e-05, 4.711e-05, 2.222e-05]
- [0.01438, -1.432e-05, -8.77e-06, -4.132e-06]
- [5.033e-03, -3.412e-05, -2.091e-05, -9.857e-06]
note: |-
Reaction index: Chemkin #560; RMG #560
PDep reaction: PDepNetwork #39
Flux pairs: CO2, CHO2-1; HO, O;
- equation: CHO4 (+M) <=> CHO2-1 + O2 (+M) # Reaction 561
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-9.67, 1.468, -0.01912, -8.595e-03]
- [17.59, 0.01209, 7.086e-03, 3.051e-03]
- [-0.3284, -6.909e-03, -4.017e-03, -1.7e-03]
- [-0.1425, 7.351e-04, 4.07e-04, 1.538e-04]
- [-0.1264, 4.062e-03, 2.401e-03, 1.052e-03]
- [-0.09794, 4.155e-03, 2.455e-03, 1.076e-03]
note: |-
Reaction index: Chemkin #561; RMG #561
PDep reaction: PDepNetwork #68
Flux pairs: CHO4, CHO2-1; CHO4, O2;
- equation: CH3 + CO2 (+M) <=> CH2-2 + CHO2-1 (+M) # Reaction 562
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-33.79, -0.01919, -0.01148, -5.156e-03]
- [39.29, 0.02507, 0.0149, 6.616e-03]
- [0.04661, -6.779e-03, -3.915e-03, -1.632e-03]
- [0.04414, 4.744e-04, 2.137e-04, 3.304e-05]
- [0.0171, 8.11e-05, 6.286e-05, 4.067e-05]
- [3.977e-03, -8.07e-06, -5.272e-06, -2.54e-06]
note: |-
Reaction index: Chemkin #562; RMG #562
PDep reaction: PDepNetwork #12
Flux pairs: CO2, CHO2-1; CH3, CH2-2;
- equation: CH + CHO2-1 <=> CH2-2 + CO2 # Reaction 563
rate-constant: {A: 8.142772e+09, b: 0.956, Ea: -0.316}
note: |-
Reaction index: Chemkin #563; RMG #563
Template reaction: Disproportionation
Flux pairs: CH, CH2-2; CHO2-1, CO2;
Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [CH_doublet;O_COrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C2H3 + CHO2-1 <=> C2H4-1 + CO2 # Reaction 564
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #564; RMG #564
Template reaction: Disproportionation
Flux pairs: C2H3, C2H4-1; CHO2-1, CO2;
Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: HO2 + CHO2-1 <=> H2O2 + CO2 # Reaction 565
rate-constant: {A: 5.964394e+08, b: 1.345, Ea: -0.8}
note: |-
Reaction index: Chemkin #565; RMG #565
Template reaction: Disproportionation
Flux pairs: HO2, H2O2; CHO2-1, CO2;
Estimated using template [O_rad/NonDeO;O_Rrad] for rate rule [O_rad/NonDeO;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C2H5 + CHO2-1 <=> C2H6 + CO2 # Reaction 566
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #566; RMG #566
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; CHO2-1, CO2;
Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H3-1 + CHO2-1 <=> C3H4-1 + CO2 # Reaction 567
rate-constant: {A: 5.94631e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #567; RMG #567
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-1; CHO2-1, CO2;
Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/Ct;O_COrad]
Euclidian distance = 1.41421356237
family: Disproportionation
- equation: C2H3O-1 + CHO2-1 <=> C2H4O-1 + CO2 # Reaction 568
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #568; RMG #568
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C2H4O-1; CHO2-1, CO2;
Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C3H3-1 + CHO2-1 <=> C3H4-3 + CO2 # Reaction 569
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #569; RMG #569
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-3; CHO2-1, CO2;
Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H5-3 + CHO2-1 <=> C3H6-1 + CO2 # Reaction 570
rate-constant: {A: 3.62e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #570; RMG #570
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; CHO2-1, CO2;
Estimated using template [C_rad/H2/Cd;O_Rrad] for rate rule [C_rad/H2/Cd;O_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-1 + CHO2-1 <=> C3H6-1 + CO2 # Reaction 571
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #571; RMG #571
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H6-1; CHO2-1, CO2;
Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C2HO + CHO2-1 <=> C2H2O-1 + CO2 # Reaction 572
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #572; RMG #572
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; CHO2-1, CO2;
Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: HO + CO (+M) <=> CHO2-1 (+M) # Reaction 573
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.313, 0.01683, -9.698e-03, 4.044e-03]
- [0.9732, 0.02886, -0.01655, 6.826e-03]
- [-0.01191, 0.01948, -0.01104, 4.438e-03]
- [-6.462e-03, 0.01051, -5.848e-03, 2.25e-03]
- [-2.592e-03, 4.173e-03, -2.24e-03, 7.889e-04]
- [-4.462e-04, 6.82e-04, -2.992e-04, 4.355e-05]
note: |-
Reaction index: Chemkin #573; RMG #573
PDep reaction: PDepNetwork #36
Flux pairs: HO, CHO2-1; CO, CHO2-1;
- equation: C2H3 + CH <=> CH2-2 + C2H2-1 # Reaction 574
rate-constant: {A: 5.2e+15, b: -1.26, Ea: 3.31}
note: |-
Reaction index: Chemkin #574; RMG #574
Template reaction: Disproportionation
Flux pairs: CH, CH2-2; C2H3, C2H2-1;
Estimated using template [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] for rate rule [CH_doublet;Cds/H2_d_Crad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: CH2-1 + CH2-2 <=> CH + CH3 # Reaction 575
rate-constant: {A: 3.4e+08, b: 1.5, Ea: 3.37}
note: |-
Reaction index: Chemkin #575; RMG #575
Template reaction: H_Abstraction
Flux pairs: CH2-2, CH; CH2-1, CH3;
Estimated using template [Xbirad_H;Y_1centerbirad] for rate rule [CH2_singlet_H;CH2_triplet]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H3-1 + O2 (+M) <=> C3H3O2-4 (+M) # Reaction 576
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.957, -0.862, -0.05269, -2.552e-03]
- [2.124, 0.8063, -0.02555, -7.304e-03]
- [-0.04631, 0.1294, 0.05727, -3.756e-03]
- [-0.05773, -0.06309, 0.02003, 7.077e-03]
- [-6.016e-03, -0.03398, -4.675e-03, 3.238e-03]
- [0.02355, 1.14e-03, -3.374e-03, 9.212e-05]
note: |-
Reaction index: Chemkin #576; RMG #576
PDep reaction: PDepNetwork #302
Flux pairs: C3H3-1, C3H3O2-4; O2, C3H3O2-4;
- equation: C3H3O2-4 (+M) <=> C3H3O2-1 (+M) # Reaction 577
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.201, 0.5036, -0.09378, 1.104e-03]
- [3.886, 0.6105, -0.05693, -0.0199]
- [-0.3212, 0.1762, 0.02566, -0.01113]
- [-0.127, 0.01334, 0.02362, 1.799e-03]
- [-0.071, 2.925e-03, 8.909e-03, 3.219e-03]
- [-0.0586, 0.0132, 6.179e-03, 7.421e-04]
note: |-
Reaction index: Chemkin #577; RMG #577
PDep reaction: PDepNetwork #1109
Flux pairs: C3H3O2-4, C3H3O2-1;
- equation: C2H6 + C2H <=> C2H5 + C2H2-1 # Reaction 578
rate-constant: {A: 3.612e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #578; RMG #578
Template reaction: H_Abstraction
Flux pairs: C2H6, C2H5; C2H, C2H2-1;
Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 6.0
family: H_Abstraction
- equation: C3H5-1 + HO2 <=> C3H4-1 + H2O2 # Reaction 579
rate-constant: {A: 1.4e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #579; RMG #579
Template reaction: Disproportionation
Flux pairs: HO2, H2O2; C3H5-1, C3H4-1;
Estimated using template [O_rad/NonDeO;CH_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C2HO + O2 (+M) <=> C2HO2 + O (+M) # Reaction 580
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.11, -0.2054, -0.07523, -0.01208]
- [1.975, 0.2583, 0.08717, 9.612e-03]
- [0.2363, -0.04041, -5.116e-03, 4.379e-03]
- [0.08081, -0.01928, -8.864e-03, -1.981e-03]
- [0.03415, 6.464e-04, -1.277e-03, -1.072e-03]
- [0.01422, 2.775e-03, 1.033e-03, 5.885e-05]
note: |-
Reaction index: Chemkin #580; RMG #580
PDep reaction: PDepNetwork #109
Flux pairs: C2HO, C2HO2; O2, O;
- equation: C2HO2 (+M) <=> CHO + CO (+M) # Reaction 581
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [9.907, 1.464, -0.01865, -6.379e-03]
- [4.663e-03, 0.03974, 0.0193, 5.706e-03]
- [-0.1807, -7.403e-03, -2.885e-03, -3.618e-04]
- [-0.04494, -1.493e-03, -1.052e-03, -4.992e-04]
- [0.01113, -1.145e-03, -6.084e-04, -2.342e-04]
- [1.15e-03, 2.511e-06, 7.608e-05, 5.461e-05]
note: |-
Reaction index: Chemkin #581; RMG #581
PDep reaction: PDepNetwork #1147
Flux pairs: C2HO2, CHO; C2HO2, CO;
- equation: C2HO2 (+M) <=> O + C2HO (+M) # Reaction 582
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-55.9, 1.5, -2.52e-08, -1.19e-08]
- [51.22, 2.826e-08, 1.733e-08, 8.185e-09]
- [-0.3457, 1.193e-08, 7.315e-09, 3.454e-09]
- [-0.1682, 4.667e-10, 2.862e-10, 1.352e-10]
- [-0.05257, -3.259e-09, -1.999e-09, -9.438e-10]
- [-0.02703, -4.884e-10, -2.996e-10, -1.414e-10]
note: |-
Reaction index: Chemkin #582; RMG #582
PDep reaction: PDepNetwork #1147
Flux pairs: C2HO2, O; C2HO2, C2HO;
- equation: C3H3O-2 (+M) <=> C3H3O-3 (+M) # Reaction 583
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-0.7908, 0.6402, -0.07612, 0.01099]
- [9.356, 0.7963, -0.0153, -8.341e-03]
- [-0.8827, 0.284, 0.03418, -2.774e-03]
- [-0.3796, 0.04815, 0.0171, 2.461e-03]
- [-0.1161, -4.646e-03, 1.139e-03, 3.466e-04]
- [-0.01161, -3.867e-03, -9.478e-04, -1.307e-03]
note: |-
Reaction index: Chemkin #583; RMG #583
PDep reaction: PDepNetwork #548
Flux pairs: C3H3O-2, C3H3O-3;
- equation: C3H3O-2 + C2H3O-1 <=> C3H2O-1 + C2H4O-1 # Reaction 584
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #584; RMG #584
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C3H2O-1; C3H3O-2, C2H4O-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C2H3O-1 + C2H3O-1 <=> C2H2O-1 + C2H4O-1 # Reaction 585
rate-constant: {A: 5.43e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #585; RMG #585
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C2H2O-1; C2H3O-1, C2H4O-1;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_COrad]
Euclidian distance = 2.82842712475
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: HO + C <=> H + CO # Reaction 586
rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #586; RMG #586
Library reaction: FFCM1(-)
Flux pairs: C, CO; HO, H;
- equation: C + O2 <=> O + CO # Reaction 587
rate-constant: {A: 6.62e+13, b: 0.0, Ea: 0.636}
note: |-
Reaction index: Chemkin #587; RMG #587
Library reaction: FFCM1(-)
Flux pairs: C, CO; O2, O;
- equation: H + CH <=> H2 + C # Reaction 588
rate-constant: {A: 1.089e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #588; RMG #588
Library reaction: FFCM1(-)
Flux pairs: CH, C; H, H2;
- equation: C + CH2-1 <=> H + C2H # Reaction 589
rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #589; RMG #589
Library reaction: FFCM1(-)
Flux pairs: CH2-1, C2H; C, H;
- equation: C + CH3 <=> H + C2H2-1 # Reaction 590
rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #590; RMG #590
Library reaction: FFCM1(-)
Flux pairs: CH3, C2H2-1; C, H;
- equation: HO2 + C <=> CH + O2 # Reaction 591
rate-constant: {A: 4.949747e+10, b: 0.0, Ea: -1.637}
note: |-
Reaction index: Chemkin #591; RMG #591
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C, CH;
Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;C_triplet]
Euclidian distance = 2.0
family: H_Abstraction
- equation: H + C (+M) <=> CH (+M) # Reaction 592
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.756, 1.39, -0.04765, -0.01076]
- [2.71, 0.02819, 0.02378, 0.01089]
- [-0.1081, 7.272e-03, 4.576e-03, 2.75e-04]
- [-0.07485, 0.0127, 4.873e-03, -1.155e-04]
- [0.01955, -0.0103, -5.062e-03, -1.365e-03]
- [-0.05238, 0.0157, 6.628e-03, 1.049e-03]
note: |-
Reaction index: Chemkin #592; RMG #592
PDep reaction: PDepNetwork #1218
Flux pairs: H, CH; C, CH;
- equation: C + CHO2-1 <=> CH + CO2 # Reaction 593
rate-constant: {A: 8.142772e+09, b: 0.956, Ea: -0.316}
note: |-
Reaction index: Chemkin #593; RMG #593
Template reaction: Disproportionation
Flux pairs: C, CH; CHO2-1, CO2;
Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [C_triplet;O_COrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: CHO + C <=> CH + CO # Reaction 594
rate-constant: {A: 1.275865e+14, b: -0.183, Ea: 0.694}
note: |-
Reaction index: Chemkin #594; RMG #594
Template reaction: CO_Disproportionation
Flux pairs: C, CH; CHO, CO;
Estimated using template [Y_rad_birad_trirad_quadrad;HCO] for rate rule [C_triplet;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation
- equation: C2H3 + C <=> CH + C2H2-1 # Reaction 595
rate-constant: {A: 5.2e+15, b: -1.26, Ea: 3.31}
note: |-
Reaction index: Chemkin #595; RMG #595
Template reaction: Disproportionation
Flux pairs: C, CH; C2H3, C2H2-1;
Estimated using template [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] for rate rule [C_triplet;Cds/H2_d_Crad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: CH + CH3 <=> C + CH4 # Reaction 596
rate-constant: {A: 1.825911e+07, b: 1.57, Ea: 2.618}
note: |-
Reaction index: Chemkin #596; RMG #596
Template reaction: H_Abstraction
Flux pairs: CH3, CH4; CH, C;
Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_methyl] for rate rule [C_doublet_H;C_methyl]
Euclidian distance = 2.0
family: H_Abstraction
- equation: HO + CH <=> H2O + C # Reaction 597
rate-constant: {A: 2.30326e+07, b: 1.667, Ea: 0.0}
note: |-
Reaction index: Chemkin #597; RMG #597
Template reaction: H_Abstraction
Flux pairs: CH, C; HO, H2O;
Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_pri_rad] for rate rule [C_doublet_H;O_pri_rad]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C4H6-5 + HO2 (+M) <=> C3H5O2 + CH2-2 (+M) # Reaction 598
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-27.44, -1.455e-03, -8.894e-04, -4.175e-04]
- [32.39, -2.002e-03, -1.223e-03, -5.731e-04]
- [0.2908, -1.012e-03, -6.176e-04, -2.889e-04]
- [0.05754, -6.317e-05, -3.787e-05, -1.708e-05]
- [8.031e-03, 4.594e-04, 2.81e-04, 1.32e-04]
- [-0.01818, 5.627e-04, 3.435e-04, 1.607e-04]
note: |-
Reaction index: Chemkin #598; RMG #598
PDep reaction: PDepNetwork #1193
Flux pairs: C4H6-5, C3H5O2; HO2, CH2-2;
- equation: C4H6-5 + HO2 (+M) <=> C4H6-1 + HO2 (+M) # Reaction 599
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-3.27, -0.02807, -0.01666, -7.373e-03]
- [11.26, 0.01271, 7.524e-03, 3.308e-03]
- [0.7539, -5.408e-04, -3.186e-04, -1.371e-04]
- [0.2579, 4.587e-03, 2.618e-03, 1.069e-03]
- [0.09354, 3.458e-03, 2.007e-03, 8.504e-04]
- [0.02404, 2.105e-03, 1.237e-03, 5.371e-04]
note: |-
Reaction index: Chemkin #599; RMG #599
PDep reaction: PDepNetwork #1193
Flux pairs: C4H6-5, C4H6-1; HO2, HO2;
- equation: H + C2HO (+M) <=> C2H2O-3 (+M) # Reaction 600
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.87, -0.386, -0.1533, -0.02366]
- [0.24, 0.2897, 0.09694, 2.025e-03]
- [-6.275e-03, 0.1003, 0.04348, 8.35e-03]
- [-0.08051, -0.02592, 3.439e-03, 9.211e-03]
- [-0.01616, 0.01639, 4.771e-06, -2.615e-03]
- [-0.04034, -0.03254, -7.219e-03, 1.981e-03]
note: |-
Reaction index: Chemkin #600; RMG #600
PDep reaction: PDepNetwork #760
Flux pairs: H, C2H2O-3; C2HO, C2H2O-3;
- equation: HO + C2H2-1 <=> C2H2O-2 + H # Reaction 601
type: pressure-dependent-Arrhenius
rate-constants:
- {P: 0.01 atm, A: 2.8e+05, b: 2.28, Ea: 12.42}
- {P: 0.025 atm, A: 7.467e+05, b: 2.16, Ea: 12.549}
- {P: 0.1 atm, A: 1.777e+06, b: 2.04, Ea: 12.67}
- {P: 1.0 atm, A: 2.415e+06, b: 2.0, Ea: 12.714}
- {P: 10.0 atm, A: 3.21e+06, b: 1.97, Ea: 12.812}
- {P: 100.0 atm, A: 7.347e+06, b: 1.89, Ea: 13.604}
note: |-
Reaction index: Chemkin #601; RMG #601
Library reaction: 2005_Senosiain_OH_C2H2
Flux pairs: C2H2-1, C2H2O-2; HO, H;
- equation: C2H2O-2 + CH3 <=> C2HO + CH4 # Reaction 602
rate-constant: {A: 8.2e+05, b: 1.87, Ea: 6.62}
note: |-
Reaction index: Chemkin #602; RMG #602
Template reaction: H_Abstraction
Flux pairs: C2H2O-2, C2HO; CH3, CH4;
Exact match found for rate rule [O/H/OneDeC;C_methyl]
Euclidian distance = 0
family: H_Abstraction
- equation: C2H2O-2 + C2H <=> C2HO + C2H2-1 # Reaction 603
rate-constant: {A: 3.839269e+06, b: 1.828, Ea: 4.16}
note: |-
Reaction index: Chemkin #603; RMG #603
Template reaction: H_Abstraction
Flux pairs: C2H2O-2, C2HO; C2H, C2H2-1;
Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;Ct_rad/Ct]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C2H2O-2 + CH2-1 <=> CH3 + C2HO # Reaction 604
rate-constant: {A: 1.7e+08, b: 1.5, Ea: 4.13}
note: |-
Reaction index: Chemkin #604; RMG #604
Template reaction: H_Abstraction
Flux pairs: C2H2O-2, C2HO; CH2-1, CH3;
Estimated using template [O/H/OneDeC;Y_1centerbirad] for rate rule [O/H/OneDeC;CH2_triplet]
Euclidian distance = 1.0
family: H_Abstraction
- equation: C2H2O-2 + H <=> H2 + C2HO # Reaction 605
rate-constant: {A: 2.4e+08, b: 1.5, Ea: 6.62}
note: |-
Reaction index: Chemkin #605; RMG #605
Template reaction: H_Abstraction
Flux pairs: C2H2O-2, C2HO; H, H2;
Exact match found for rate rule [O/H/OneDeC;H_rad]
Euclidian distance = 0
family: H_Abstraction
- equation: C2H2O-2 + HO <=> H2O + C2HO # Reaction 606
rate-constant: {A: 1.2e+06, b: 2.0, Ea: -0.25}
note: |-
Reaction index: Chemkin #606; RMG #606
Template reaction: H_Abstraction
Flux pairs: C2H2O-2, C2HO; HO, H2O;
Exact match found for rate rule [O/H/OneDeC;O_pri_rad]
Euclidian distance = 0
family: H_Abstraction
- equation: C2H2O-2 + CHO <=> CH2O + C2HO # Reaction 607
rate-constant: {A: 3.839269e+06, b: 1.828, Ea: 4.16}
note: |-
Reaction index: Chemkin #607; RMG #607
Template reaction: H_Abstraction
Flux pairs: C2H2O-2, C2HO; CHO, CH2O;
Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C2H3 + C2H2O-2 <=> C2H4-1 + C2HO # Reaction 608
rate-constant: {A: 2.432881, b: 3.38, Ea: -2.673}
note: |-
Reaction index: Chemkin #608; RMG #608
Template reaction: H_Abstraction
Flux pairs: C2H2O-2, C2HO; C2H3, C2H4-1;
Estimated using template [O_sec;Cd_pri_rad] for rate rule [O/H/OneDeC;Cd_Cd\H2_pri_rad]
Euclidian distance = 2.2360679775
family: H_Abstraction
- equation: C2H5 + C2H2O-2 <=> C2H6 + C2HO # Reaction 609
rate-constant: {A: 0.05783719, b: 3.835, Ea: 4.561}
note: |-
Reaction index: Chemkin #609; RMG #609
Template reaction: H_Abstraction
Flux pairs: C2H2O-2, C2HO; C2H5, C2H6;
Estimated using average of templates [O_sec;C_rad/H2/Cs] + [O/H/OneDe;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs\H3]
Euclidian distance = 2.2360679775
family: H_Abstraction
- equation: CH3 + C2HO (+M) <=> C2H2O-2 + CH2-2 (+M) # Reaction 610
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-6.942, -0.01394, -8.395e-03, -3.823e-03]
- [15.83, 0.01818, 0.0109, 4.923e-03]
- [0.06056, -4.459e-03, -2.612e-03, -1.124e-03]
- [0.04216, 1.631e-04, 6.356e-05, -2.411e-06]
- [0.01351, -1.644e-04, -9.392e-05, -3.838e-05]
- [5.785e-03, -5.954e-05, -3.738e-05, -1.836e-05]
note: |-
Reaction index: Chemkin #610; RMG #610
PDep reaction: PDepNetwork #299
Flux pairs: C2HO, C2H2O-2; CH3, CH2-2;
- equation: H + C2HO (+M) <=> C2H2O-2 (+M) # Reaction 611
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.09, 1.098, -0.1592, -0.02448]
- [-0.4949, 0.2778, 0.09, -5.055e-04]
- [-0.3447, 0.1024, 0.04258, 6.848e-03]
- [-0.1185, -0.02148, 5.215e-03, 9.222e-03]
- [-0.08689, 0.0189, 1.352e-03, -2.158e-03]
- [0.01413, -0.03249, -6.685e-03, 2.424e-03]
note: |-
Reaction index: Chemkin #611; RMG #611
PDep reaction: PDepNetwork #760
Flux pairs: H, C2H2O-2; C2HO, C2H2O-2;
- equation: C2H2O-2 + O <=> HO + C2HO # Reaction 612
rate-constant: {A: 1.7e+08, b: 1.5, Ea: 4.13}
note: |-
Reaction index: Chemkin #612; RMG #612
Template reaction: H_Abstraction
Flux pairs: C2H2O-2, C2HO; O, HO;
Exact match found for rate rule [O/H/OneDeC;O_atom_triplet]
Euclidian distance = 0
family: H_Abstraction
- equation: C2H2O-2 + C2HO <=> C2H2O-1 + C2HO # Reaction 613
rate-constant: {A: 1.784381, b: 3.406, Ea: -1.38}
note: |-
Reaction index: Chemkin #613; RMG #613
Template reaction: H_Abstraction
Flux pairs: C2H2O-2, C2HO; C2HO, C2H2O-1;
Estimated using template [O_sec;Cd_rad] for rate rule [O/H/OneDeC;Cd_Cdd_rad/H]
Euclidian distance = 2.82842712475
family: H_Abstraction
- equation: C2H2O-3 (+M) <=> C2H2O-2 (+M) # Reaction 614
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.933, 1.063, -0.1503, -0.01813]
- [2.064, 0.3038, 0.07125, -0.01007]
- [-0.1184, 0.0136, 0.01768, 5.98e-03]
- [-0.02242, -5.932e-03, 2.527e-03, 1.654e-03]
- [-0.05191, 0.03317, 3.311e-04, -2.114e-03]
- [-0.01984, -8.839e-03, 7.163e-03, 2.431e-03]
note: |-
Reaction index: Chemkin #614; RMG #614
PDep reaction: PDepNetwork #1213
Flux pairs: C2H2O-3, C2H2O-2;
- equation: HO2 + C2HO <=> C2H2O-2 + O2 # Reaction 615
rate-constant: {A: 3050.531, b: 2.31, Ea: 5.392}
note: |-
Reaction index: Chemkin #615; RMG #615
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C2HO, C2H2O-2;
Estimated using average of templates [X_H;O_rad/OneDeC] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeC]
Euclidian distance = 2.0
family: H_Abstraction
- equation: CHO + C2HO <=> C2H2O-2 + CO # Reaction 616
rate-constant: {A: 1.24e+23, b: -3.29, Ea: 2.355}
note: |-
Reaction index: Chemkin #616; RMG #616
Template reaction: CO_Disproportionation
Flux pairs: C2HO, C2H2O-2; CHO, CO;
Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO]
Euclidian distance = 1.0
family: CO_Disproportionation
- equation: CH + C2H <=> C + C2H2-1 # Reaction 617
rate-constant: {A: 6.728063e+10, b: 0.655, Ea: 2.019}
note: |-
Reaction index: Chemkin #617; RMG #617
Template reaction: H_Abstraction
Flux pairs: CH, C; C2H, C2H2-1;
Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Ct_rad] for rate rule [C_doublet_H;Ct_rad/Ct]
Euclidian distance = 2.2360679775
family: H_Abstraction
- equation: C2H3 + C2HO <=> C2H2O-2 + C2H2-1 # Reaction 618
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #618; RMG #618
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; C2H3, C2H2-1;
Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C2H5 + C <=> C2H4-1 + CH # Reaction 619
rate-constant: {A: 1.558073e+13, b: -0.048, Ea: 7.498}
note: |-
Reaction index: Chemkin #619; RMG #619
Template reaction: Disproportionation
Flux pairs: C, CH; C2H5, C2H4-1;
Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [C_triplet;Cmethyl_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H3 + CH2-2 <=> C2H4-1 + CH # Reaction 620
rate-constant: {A: 7.384439e-03, b: 4.35, Ea: 3.702}
note: |-
Reaction index: Chemkin #620; RMG #620
Template reaction: H_Abstraction
Flux pairs: CH2-2, CH; C2H3, C2H4-1;
Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H2_pri_rad] for rate rule [CH2_singlet_H;Cd_Cd\H2_pri_rad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C2H2O-2 (+M) <=> HO + C2H (+M) # Reaction 621
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-35.48, 1.494, -3.599e-03, -1.677e-03]
- [39.65, 3.678e-03, 2.241e-03, 1.045e-03]
- [-0.2524, 1.288e-04, 8.511e-05, 4.567e-05]
- [-0.1049, -3.852e-05, -2.315e-05, -1.05e-05]
- [-0.02527, -2.121e-04, -1.293e-04, -6.038e-05]
- [-0.0235, 3.375e-04, 2.025e-04, 9.159e-05]
note: |-
Reaction index: Chemkin #621; RMG #621
PDep reaction: PDepNetwork #1215
Flux pairs: C2H2O-2, HO; C2H2O-2, C2H;
- equation: C2HO + CHO2-1 <=> C2H2O-2 + CO2 # Reaction 622
rate-constant: {A: 1.350583e+08, b: 1.569, Ea: -0.933}
note: |-
Reaction index: Chemkin #622; RMG #622
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; CHO2-1, CO2;
Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad]
Euclidian distance = 1.41421356237
family: Disproportionation
Ea raised from -3.9 to -3.9 kJ/mol.
- equation: C3H7 + C2H3O-1 <=> C3H6-1 + C2H4O-1 # Reaction 623
rate-constant: {A: 2.363386e+11, b: 0.419, Ea: 0.065}
note: |-
Reaction index: Chemkin #623; RMG #623
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C3H6-1; C3H7, C2H4O-1;
Estimated using template [Y_rad;C/H2/Nd_Csrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H3O-2 + C3H5-3 <=> C3H2O-1 + C3H6-1 # Reaction 624
rate-constant: {A: 4.55368e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #624; RMG #624
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H2O-1; C3H3O-2, C3H6-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cd;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 4.0
family: Disproportionation
- equation: C3H3O-2 + C3H5-1 <=> C3H2O-1 + C3H6-1 # Reaction 625
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #625; RMG #625
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H2O-1; C3H3O-2, C3H6-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C2H2O-1 + H (+M) <=> C2H2O-2 + H (+M) # Reaction 626
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-1.548, -4.657e-03, -2.842e-03, -1.329e-03]
- [13.02, 4.106e-03, 2.501e-03, 1.166e-03]
- [0.1788, -3.539e-04, -2.128e-04, -9.662e-05]
- [0.0462, -4.177e-04, -2.551e-04, -1.195e-04]
- [0.01331, -1.186e-04, -7.288e-05, -3.452e-05]
- [3.934e-03, -3.02e-05, -1.836e-05, -8.527e-06]
note: |-
Reaction index: Chemkin #626; RMG #626
PDep reaction: PDepNetwork #790
Flux pairs: C2H2O-1, C2H2O-2; H, H;
- equation: C2H5 + C2HO <=> C2H4-1 + C2H2O-2 # Reaction 627
rate-constant: {A: 7.23e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #627; RMG #627
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; C2H5, C2H4-1;
Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H + CO2 (+M) <=> C2HO + CO (+M) # Reaction 628
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.04, -0.03854, -0.01895, -5.689e-03]
- [-1.094, 0.05382, 0.02561, 7.058e-03]
- [-0.2311, -0.0191, -7.77e-03, -1.19e-03]
- [-0.04984, 5.597e-03, 1.319e-03, -5.734e-04]
- [3.242e-03, -4.881e-03, -1.406e-03, 2.422e-04]
- [-5.545e-03, 2.287e-03, 6.706e-04, -8.129e-05]
note: |-
Reaction index: Chemkin #628; RMG #628
PDep reaction: PDepNetwork #1098
Flux pairs: C2H, C2HO; CO2, CO;
- equation: O + CH <=> HO + C # Reaction 629
rate-constant: {A: 1.115753e+09, b: 1.25, Ea: 0.0}
note: |-
Reaction index: Chemkin #629; RMG #629
Template reaction: H_Abstraction
Flux pairs: CH, C; O, HO;
Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_atom_triplet] for rate rule [C_doublet_H;O_atom_triplet]
Euclidian distance = 2.0
family: H_Abstraction
- equation: CHO2-2 + CH3 <=> CO2 + CH4 # Reaction 630
rate-constant: {A: 6.439354e+10, b: 0.46, Ea: 1.313}
note: |-
Reaction index: Chemkin #630; RMG #630
Template reaction: Disproportionation
Flux pairs: CH3, CH4; CHO2-2, CO2;
Estimated using template [C_methyl;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CHO2-2 + CH2-1 <=> CH3 + CO2 # Reaction 631
rate-constant: {A: 4.039648e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #631; RMG #631
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; CHO2-2, CO2;
Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CHO2-2 + O2 <=> HO2 + CO2 # Reaction 632
rate-constant: {A: 6.029741e+11, b: 0.0, Ea: 5.908}
note: |-
Reaction index: Chemkin #632; RMG #632
Template reaction: Disproportionation
Flux pairs: O2, HO2; CHO2-2, CO2;
Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;COpri_Orad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: CHO2-2 + H <=> H2 + CO2 # Reaction 633
rate-constant: {A: 1.157174e+11, b: 0.55, Ea: 0.023}
note: |-
Reaction index: Chemkin #633; RMG #633
Template reaction: Disproportionation
Flux pairs: H, H2; CHO2-2, CO2;
Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CHO2-2 (+M) <=> H + CO2 (+M) # Reaction 634
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.07, 1.436, -0.03056, -8.615e-03]
- [-0.2996, 0.06041, 0.0278, 6.786e-03]
- [-0.07321, -1.374e-04, -2.256e-04, -7.085e-05]
- [-0.02473, -3.001e-03, -9.492e-04, 8.517e-05]
- [-0.01516, -2.575e-04, -6.292e-05, 4.316e-05]
- [-0.01033, 7.254e-04, 1.438e-04, -6.124e-05]
note: |-
Reaction index: Chemkin #634; RMG #634
PDep reaction: PDepNetwork #1286
Flux pairs: CHO2-2, H; CHO2-2, CO2;
- equation: CHO2-2 + C2H <=> CO2 + C2H2-1 # Reaction 635
rate-constant: {A: 6.304228e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #635; RMG #635
Template reaction: Disproportionation
Flux pairs: C2H, C2H2-1; CHO2-2, CO2;
Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CHO + O2 (+M) <=> CHO2-2 + O (+M) # Reaction 636
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [5.284, -0.02787, -0.01649, -7.245e-03]
- [6.673, 0.03535, 0.02073, 8.94e-03]
- [0.06183, -8.123e-03, -4.514e-03, -1.721e-03]
- [1.793e-04, 8.239e-04, 3.329e-04, 9.449e-06]
- [-7.347e-03, -1.986e-03, -1.12e-03, -4.456e-04]
- [-0.01322, 1.535e-03, 8.679e-04, 3.462e-04]
note: |-
Reaction index: Chemkin #636; RMG #636
PDep reaction: PDepNetwork #31
Flux pairs: CHO, CHO2-2; O2, O;
- equation: CHO2-2 + O <=> HO + CO2 # Reaction 637
rate-constant: {A: 2.837491e+09, b: 1.25, Ea: -0.473}
note: |-
Reaction index: Chemkin #637; RMG #637
Template reaction: Disproportionation
Flux pairs: O, HO; CHO2-2, CO2;
Estimated using template [O_atom_triplet;XH_s_Rrad] for rate rule [O_atom_triplet;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CHO2-2 + HO <=> H2O + CO2 # Reaction 638
rate-constant: {A: 7.868228e+10, b: 0.667, Ea: 0.603}
note: |-
Reaction index: Chemkin #638; RMG #638
Template reaction: Disproportionation
Flux pairs: HO, H2O; CHO2-2, CO2;
Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CHO2-2 + CHO <=> CH2O + CO2 # Reaction 639
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #639; RMG #639
Template reaction: Disproportionation
Flux pairs: CHO, CH2O; CHO2-2, CO2;
Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CHO2-2 + CH <=> CH2-2 + CO2 # Reaction 640
rate-constant: {A: 2.494979e+10, b: 0.558, Ea: 1.743}
note: |-
Reaction index: Chemkin #640; RMG #640
Template reaction: Disproportionation
Flux pairs: CH, CH2-2; CHO2-2, CO2;
Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rrad] for rate rule [CH_doublet;COpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C2H3 + CHO2-2 <=> C2H4-1 + CO2 # Reaction 641
rate-constant: {A: 6.459636e+12, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #641; RMG #641
Template reaction: Disproportionation
Flux pairs: C2H3, C2H4-1; CHO2-2, CO2;
Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CHO2-2 + HO2 <=> H2O2 + CO2 # Reaction 642
rate-constant: {A: 4.158935e+06, b: 2.018, Ea: -1.2}
note: |-
Reaction index: Chemkin #642; RMG #642
Template reaction: Disproportionation
Flux pairs: HO2, H2O2; CHO2-2, CO2;
Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C2H5 + CHO2-2 <=> C2H6 + CO2 # Reaction 643
rate-constant: {A: 2.306766e+12, b: -0.07, Ea: 1.2}
note: |-
Reaction index: Chemkin #643; RMG #643
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; CHO2-2, CO2;
Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H3-1 + CHO2-2 <=> C3H4-1 + CO2 # Reaction 644
rate-constant: {A: 1.659953e+12, b: -0.047, Ea: 1.024}
note: |-
Reaction index: Chemkin #644; RMG #644
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-1; CHO2-2, CO2;
Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;COpri_Orad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C2H3O-1 + CHO2-2 <=> C2H4O-1 + CO2 # Reaction 645
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #645; RMG #645
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C2H4O-1; CHO2-2, CO2;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: CHO2-2 + C <=> CH + CO2 # Reaction 646
rate-constant: {A: 2.494979e+10, b: 0.558, Ea: 1.743}
note: |-
Reaction index: Chemkin #646; RMG #646
Template reaction: Disproportionation
Flux pairs: C, CH; CHO2-2, CO2;
Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rrad] for rate rule [C_triplet;COpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H3-1 + CHO2-2 <=> C3H4-3 + CO2 # Reaction 647
rate-constant: {A: 6.459636e+12, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #647; RMG #647
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-3; CHO2-2, CO2;
Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H5-3 + CHO2-2 <=> C3H6-1 + CO2 # Reaction 648
rate-constant: {A: 4.175652e+12, b: -0.07, Ea: 1.122}
note: |-
Reaction index: Chemkin #648; RMG #648
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; CHO2-2, CO2;
Estimated using template [C_rad/H2/Cd;XH_s_Rrad] for rate rule [C_rad/H2/Cd;COpri_Orad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-1 + CHO2-2 <=> C3H6-1 + CO2 # Reaction 649
rate-constant: {A: 6.459636e+12, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #649; RMG #649
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H6-1; CHO2-2, CO2;
Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CHO2-2 + C2HO <=> C2H2O-1 + CO2 # Reaction 650
rate-constant: {A: 6.459636e+12, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #650; RMG #650
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; CHO2-2, CO2;
Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CHO2-2 (+M) <=> CHO2-1 (+M) # Reaction 651
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-0.7061, 1.499, -9.03e-04, -4.253e-04]
- [9.102, -8.504e-04, -5.202e-04, -2.444e-04]
- [0.01949, -3.204e-04, -1.958e-04, -9.183e-05]
- [-4.748e-03, -8.954e-05, -5.462e-05, -2.553e-05]
- [-0.02016, 3.296e-05, 2.025e-05, 9.599e-06]
- [-0.02264, 6.951e-05, 4.257e-05, 2.004e-05]
note: |-
Reaction index: Chemkin #651; RMG #651
PDep reaction: PDepNetwork #1286
Flux pairs: CHO2-2, CHO2-1;
- equation: CHO2-2 + C2HO <=> C2H2O-2 + CO2 # Reaction 652
rate-constant: {A: 2.577884e+07, b: 1.793, Ea: -1.067}
note: |-
Reaction index: Chemkin #652; RMG #652
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; CHO2-2, CO2;
Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: CHO2-2 (+M) <=> O + CHO (+M) # Reaction 653
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-44.7, 1.5, -2.134e-04, -1.007e-04]
- [46.11, -1.906e-04, -1.168e-04, -5.512e-05]
- [-0.03047, -7.437e-05, -4.558e-05, -2.15e-05]
- [-0.02108, -2.451e-05, -1.502e-05, -7.082e-06]
- [-0.0239, 5.94e-06, 3.643e-06, 1.721e-06]
- [-0.02398, 1.628e-05, 9.982e-06, 4.709e-06]
note: |-
Reaction index: Chemkin #653; RMG #653
PDep reaction: PDepNetwork #1286
Flux pairs: CHO2-2, O; CHO2-2, CHO;
- equation: CH3O-2 + C2HO <=> C2H2O-2 + CH2O # Reaction 654
rate-constant: {A: 1.707659e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #654; RMG #654
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; CH3O-2, CH2O;
Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: CH3O-1 + C2HO <=> C2H2O-2 + CH2O # Reaction 655
rate-constant: {A: 1.470052e+09, b: 1.397, Ea: -0.831}
note: |-
Reaction index: Chemkin #655; RMG #655
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; CH3O-1, CH2O;
Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-1 + C2HO <=> C3H4-1 + C2H2O-2 # Reaction 656
rate-constant: {A: 1.4e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #656; RMG #656
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; C3H5-1, C3H4-1;
Estimated using template [O_sec_rad;CH_d_Rrad] for rate rule [O_rad/OneDe;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C3H5-3 + C2HO <=> C3H4-3 + C2H2O-2 # Reaction 657
rate-constant: {A: 6.03e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #657; RMG #657
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; C3H5-3, C3H4-3;
Estimated using template [O_rad;Cdpri_Csrad] for rate rule [O_rad/OneDe;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H4-1 + CH3 (+M) <=> C3H5-1 + CH2-2 (+M) # Reaction 658
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-22.03, -0.01245, -7.523e-03, -3.45e-03]
- [28.97, 0.01472, 8.86e-03, 4.032e-03]
- [0.0374, -2.461e-03, -1.445e-03, -6.236e-04]
- [0.01384, -9.056e-04, -5.616e-04, -2.706e-04]
- [5.283e-03, -1.008e-04, -6.465e-05, -3.315e-05]
- [1.573e-03, 8.713e-05, 5.334e-05, 2.509e-05]
note: |-
Reaction index: Chemkin #658; RMG #658
PDep reaction: PDepNetwork #122
Flux pairs: C3H4-1, C3H5-1; CH3, CH2-2;
- equation: C2H2O-1 + HO2 (+M) <=> CH3O2-1 + CO (+M) # Reaction 659
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-19.0, -5.669e-03, -3.46e-03, -1.619e-03]
- [24.76, 3.564e-03, 2.168e-03, 1.007e-03]
- [0.3994, -1.275e-03, -7.739e-04, -3.583e-04]
- [0.1234, -7.331e-04, -4.478e-04, -2.097e-04]
- [0.06257, 8.816e-05, 5.34e-05, 2.461e-05]
- [1.862e-03, 2.811e-04, 1.716e-04, 8.025e-05]
note: |-
Reaction index: Chemkin #659; RMG #659
PDep reaction: PDepNetwork #964
Flux pairs: C2H2O-1, CH3O2-1; HO2, CO;
- equation: CH + CH2-1 <=> C + CH3 # Reaction 660
rate-constant: {A: 3.404229e+05, b: 1.61, Ea: 4.377}
note: |-
Reaction index: Chemkin #660; RMG #660
Template reaction: H_Abstraction
Flux pairs: CH, C; CH2-1, CH3;
Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;CH2_triplet] for rate rule [C_doublet_H;CH2_triplet]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C2H5 + HO2 <=> C2H4-1 + H2O2 # Reaction 661
rate-constant: {A: 3.003453e+10, b: 1.009, Ea: -0.6}
note: |-
Reaction index: Chemkin #661; RMG #661
Template reaction: Disproportionation
Flux pairs: HO2, H2O2; C2H5, C2H4-1;
Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: CH3 + C2H2-1 (+M) <=> C3H5-2 (+M) # Reaction 662
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [3.452, 0.1395, -0.2391, 0.0196]
- [5.546, 1.225, 0.125, -0.04795]
- [-0.4951, 0.1845, 0.1009, 0.01028]
- [-0.2053, -0.05878, 6.446e-03, 0.01247]
- [-0.03459, -0.04679, -0.01485, 4.656e-04]
- [0.02421, -0.01342, -6.718e-03, -1.879e-03]
note: |-
Reaction index: Chemkin #662; RMG #662
PDep reaction: PDepNetwork #29
Flux pairs: CH3, C3H5-2; C2H2-1, C3H5-2;
- equation: C3H5-1 (+M) <=> C3H5-2 (+M) # Reaction 663
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-4.661, 0.8482, -0.1267, 9.35e-03]
- [12.92, 0.6514, 0.06997, -0.02923]
- [-0.5279, 0.06858, 0.06738, 9.242e-03]
- [-0.1592, -0.05014, 1.609e-03, 0.01178]
- [-7.683e-03, -0.03117, -0.01437, 2.514e-04]
- [0.02815, -6.054e-03, -6.418e-03, -2.982e-03]
note: |-
Reaction index: Chemkin #663; RMG #663
PDep reaction: PDepNetwork #113
Flux pairs: C3H5-1, C3H5-2;
- equation: C3H5-2 + CH3 <=> C3H4-1 + CH4 # Reaction 664
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #664; RMG #664
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C3H5-2, C3H4-1;
Estimated using template [C_methyl;Cds/H2_d_Rrad] for rate rule [C_methyl;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-2 + C2H <=> C3H4-1 + C2H2-1 # Reaction 665
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #665; RMG #665
Template reaction: Disproportionation
Flux pairs: C2H, C3H4-1; C3H5-2, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H5-2 + CH2-1 <=> C3H4-1 + CH3 # Reaction 666
rate-constant: {A: 3.4e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #666; RMG #666
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C3H5-2, C3H4-1;
Estimated using template [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [CH2_triplet;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-2 + H <=> C3H4-1 + H2 # Reaction 667
rate-constant: {A: 6.788225e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #667; RMG #667
Template reaction: Disproportionation
Flux pairs: H, H2; C3H5-2, C3H4-1;
Estimated using template [H_rad;Cds/H2_d_Rrad] for rate rule [H_rad;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-2 + HO <=> C3H4-1 + H2O # Reaction 668
rate-constant: {A: 3.394113e+06, b: 2.0, Ea: -1.19}
note: |-
Reaction index: Chemkin #668; RMG #668
Template reaction: Disproportionation
Flux pairs: HO, H2O; C3H5-2, C3H4-1;
Estimated using template [O_pri_rad;Cds/H2_d_Rrad] for rate rule [O_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-2 + CHO <=> C3H4-1 + CH2O # Reaction 669
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #669; RMG #669
Template reaction: Disproportionation
Flux pairs: CHO, C3H4-1; C3H5-2, CH2O;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [CO_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H5-2 + C2H3 <=> C3H4-1 + C2H4-1 # Reaction 670
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #670; RMG #670
Template reaction: Disproportionation
Flux pairs: C2H3, C3H4-1; C3H5-2, C2H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H5-2 + C2H5 <=> C3H4-1 + C2H6 # Reaction 671
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #671; RMG #671
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C3H5-2, C3H4-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-2 + C3H3-1 <=> C3H4-1 + C3H4-1 # Reaction 672
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #672; RMG #672
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-1; C3H5-2, C3H4-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-2 + O2 <=> C3H4-1 + HO2 # Reaction 673
rate-constant: {A: 1.04e+16, b: -1.26, Ea: 3.31}
note: |-
Reaction index: Chemkin #673; RMG #673
Template reaction: Disproportionation
Flux pairs: O2, HO2; C3H5-2, C3H4-1;
From training reaction 1 used for O2b;Cds/H2_d_Crad
Exact match found for rate rule [O2b;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation
- equation: C3H5-2 + CH3 <=> C3H4-3 + CH4 # Reaction 674
rate-constant: {A: 6.87779e+10, b: 0.595, Ea: -0.555}
note: |-
Reaction index: Chemkin #674; RMG #674
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C3H5-2, C3H4-3;
Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + C2H <=> C3H4-3 + C2H2-1 # Reaction 675
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #675; RMG #675
Template reaction: Disproportionation
Flux pairs: C2H, C3H4-3; C3H5-2, C2H2-1;
Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + CH2-1 <=> C3H4-3 + CH3 # Reaction 676
rate-constant: {A: 9.03e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #676; RMG #676
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C3H5-2, C3H4-3;
Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + H <=> C3H4-3 + H2 # Reaction 677
rate-constant: {A: 1.082997e+12, b: 0.5, Ea: -0.297}
note: |-
Reaction index: Chemkin #677; RMG #677
Template reaction: Disproportionation
Flux pairs: H, H2; C3H5-2, C3H4-3;
Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + HO <=> C3H4-3 + H2O # Reaction 678
rate-constant: {A: 2.794351e+10, b: 1.0, Ea: -0.595}
note: |-
Reaction index: Chemkin #678; RMG #678
Template reaction: Disproportionation
Flux pairs: HO, H2O; C3H5-2, C3H4-3;
Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + CHO <=> C3H4-3 + CH2O # Reaction 679
rate-constant: {A: 5.43e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #679; RMG #679
Template reaction: Disproportionation
Flux pairs: CHO, C3H4-3; C3H5-2, CH2O;
Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + C3H3-1 <=> C3H4-1 + C3H4-3 # Reaction 680
duplicate: true
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #680; RMG #680
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-3; C3H5-2, C3H4-1;
Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Cdrad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + C3H3-1 <=> C3H4-1 + C3H4-3 # Reaction 681
duplicate: true
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #681; RMG #681
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-3; C3H5-2, C3H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H5-2 + C2H5 <=> C3H4-3 + C2H6 # Reaction 682
rate-constant: {A: 6.9e+13, b: -0.35, Ea: 0.0}
note: |-
Reaction index: Chemkin #682; RMG #682
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C3H5-2, C3H4-3;
Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + O2 <=> C3H4-3 + HO2 # Reaction 683
rate-constant: {A: 4.338e+13, b: 0.0, Ea: 15.99}
note: |-
Reaction index: Chemkin #683; RMG #683
Template reaction: Disproportionation
Flux pairs: O2, HO2; C3H5-2, C3H4-3;
Estimated using template [O2b;Cmethyl_Rrad] for rate rule [O2b;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C3H5-2 + C2H3 <=> C3H4-3 + C2H4-1 # Reaction 684
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #684; RMG #684
Template reaction: Disproportionation
Flux pairs: C2H3, C3H4-3; C3H5-2, C2H4-1;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + C2H3O-1 <=> C3H4-1 + C2H4O-1 # Reaction 685
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #685; RMG #685
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C2H4O-1; C3H5-2, C3H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H5-2 + C3H3-1 <=> C3H4-3 + C3H4-3 # Reaction 686
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #686; RMG #686
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H4-3; C3H5-2, C3H4-3;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + HO2 <=> C3H6-1 + O2 # Reaction 687
rate-constant: {A: 6.309358e-04, b: 4.48, Ea: 2.405}
note: |-
Reaction index: Chemkin #687; RMG #687
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C3H5-2, C3H6-1;
Estimated using template [X_H;Cd_Cd\H2_rad/Cs] for rate rule [Orad_O_H;Cd_Cd\H2_rad/Cs]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C3H5-2 + CHO <=> C3H6-1 + CO # Reaction 688
rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #688; RMG #688
Template reaction: CO_Disproportionation
Flux pairs: C3H5-2, C3H6-1; CHO, CO;
Estimated using template [Cd_rad;HCO] for rate rule [Cd_rad/NonDeC;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation
- equation: C3H5-2 + CHO2-1 <=> C3H6-1 + CO2 # Reaction 689
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #689; RMG #689
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; CHO2-1, CO2;
Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/NonDeC;O_COrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C3H5-2 + CHO2-2 <=> C3H6-1 + CO2 # Reaction 690
rate-constant: {A: 6.459636e+12, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #690; RMG #690
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; CHO2-2, CO2;
Estimated using template [Cd_rad;XH_s_Rrad] for rate rule [Cd_rad/NonDeC;COpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H5-2 + C2H3 <=> C3H6-1 + C2H2-1 # Reaction 691
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #691; RMG #691
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H6-1 + CH3 <=> C3H5-2 + CH4 # Reaction 692
rate-constant: {A: 9.15e-03, b: 4.34, Ea: 8.4}
note: |-
Reaction index: Chemkin #692; RMG #692
Template reaction: H_Abstraction
Flux pairs: CH3, CH4; C3H6-1, C3H5-2;
Exact match found for rate rule [Cd/H/NonDeC;C_methyl]
Euclidian distance = 0
family: H_Abstraction
- equation: C3H6-1 + H <=> C3H5-2 + H2 # Reaction 693
rate-constant: {A: 0.386, b: 4.34, Ea: 6.3}
note: |-
Reaction index: Chemkin #693; RMG #693
Template reaction: H_Abstraction
Flux pairs: H, H2; C3H6-1, C3H5-2;
Exact match found for rate rule [Cd/H/NonDeC;H_rad]
Euclidian distance = 0
family: H_Abstraction
- equation: C3H6-1 + HO <=> C3H5-2 + H2O # Reaction 694
rate-constant: {A: 1.11e+06, b: 2.0, Ea: 1.45}
note: |-
Reaction index: Chemkin #694; RMG #694
Template reaction: H_Abstraction
Flux pairs: HO, H2O; C3H6-1, C3H5-2;
Exact match found for rate rule [Cd/H/NonDeC;O_pri_rad]
Euclidian distance = 0
family: H_Abstraction
- equation: C3H5-2 + CH3O-2 <=> C3H6-1 + CH2O # Reaction 695
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #695; RMG #695
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; CH3O-2, CH2O;
Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeC;O_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H5-2 + CH3O-1 <=> C3H6-1 + CH2O # Reaction 696
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #696; RMG #696
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; CH3O-1, CH2O;
Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Orad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + C2H5 <=> C3H6-1 + C2H4-1 # Reaction 697
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #697; RMG #697
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C2H5, C2H4-1;
Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-1 + C3H5-2 <=> C3H4-1 + C3H6-1 # Reaction 698
duplicate: true
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #698; RMG #698
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C3H5-1, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.60555127546
family: Disproportionation
- equation: C3H5-2 + C3H5-3 <=> C3H4-1 + C3H6-1 # Reaction 699
rate-constant: {A: 4.55368e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #699; RMG #699
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C3H5-2, C3H4-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cd;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 4.0
family: Disproportionation
- equation: C3H5-2 + C3H5-2 <=> C3H4-1 + C3H6-1 # Reaction 700
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #700; RMG #700
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C3H5-2, C3H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H5-1 + C3H5-2 <=> C3H4-1 + C3H6-1 # Reaction 701
duplicate: true
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #701; RMG #701
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H6-1; C3H5-2, C3H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H5-2 + C3H7 <=> C3H6-1 + C3H6-1 # Reaction 702
rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #702; RMG #702
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C3H7, C3H6-1;
Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeC;C/H2/Nd_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H6-1 (+M) <=> C3H5-2 + H (+M) # Reaction 703
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-29.62, 0.7131, -0.1336, 0.01706]
- [34.38, 0.6078, 0.04216, -0.03053]
- [-0.7728, 0.2032, 0.06519, -3.996e-03]
- [-0.4113, 0.02456, 0.03063, 8.701e-03]
- [-0.1924, -0.02587, 3.099e-03, 6.696e-03]
- [-0.07629, -0.02506, -6.787e-03, 1.744e-03]
note: |-
Reaction index: Chemkin #703; RMG #703
PDep reaction: PDepNetwork #496
Flux pairs: C3H6-1, C3H5-2; C3H6-1, H;
- equation: C3H5-2 (+M) <=> C3H5-3 (+M) # Reaction 704
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-5.062, 0.5193, -0.07152, 8.679e-03]
- [13.22, 0.6535, -0.0172, -0.01234]
- [-0.5222, 0.2489, 0.03643, -7.136e-03]
- [-0.2507, 0.04075, 0.02515, 1.983e-03]
- [-0.07817, -0.01983, 5.499e-03, 2.92e-03]
- [-0.01897, -0.0179, -3.546e-03, 1.033e-03]
note: |-
Reaction index: Chemkin #704; RMG #704
PDep reaction: PDepNetwork #1326
Flux pairs: C3H5-2, C3H5-3;
- equation: C3H5-2 + H2O2 <=> C3H6-1 + HO2 # Reaction 705
rate-constant: {A: 0.875, b: 3.59, Ea: -4.03}
note: |-
Reaction index: Chemkin #705; RMG #705
Template reaction: H_Abstraction
Flux pairs: H2O2, HO2; C3H5-2, C3H6-1;
Estimated using template [H2O2;Cd_rad/NonDeC] for rate rule [H2O2;Cd_Cd\H2_rad/Cs]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
Ea raised from -16.9 to -16.9 kJ/mol.
- equation: C3H5-2 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 706
duplicate: true
rate-constant: {A: 1.374e+14, b: -0.35, Ea: -0.13}
note: |-
Reaction index: Chemkin #706; RMG #706
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C3H5-2, C3H4-3;
Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C3H5-2 + C3H5-2 <=> C3H6-1 + C3H4-3 # Reaction 707
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #707; RMG #707
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C3H5-2, C3H4-3;
Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Cdrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-1 + C3H5-2 <=> C3H6-1 + C3H4-3 # Reaction 708
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #708; RMG #708
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H6-1; C3H5-2, C3H4-3;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 709
duplicate: true
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #709; RMG #709
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C3H5-3, C3H4-3;
Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H5-2 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 710
duplicate: true
rate-constant: {A: 1.374e+14, b: -0.35, Ea: -0.13}
note: |-
Reaction index: Chemkin #710; RMG #710
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C3H5-2, C3H4-3;
Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C3H5-2 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 711
duplicate: true
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #711; RMG #711
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C3H5-3, C3H4-3;
Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H4-3 + H (+M) <=> C3H5-2 (+M) # Reaction 712
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.57, 0.4076, -0.03767, 1.318e-03]
- [8.216e-03, 0.6322, -0.03301, -4.161e-03]
- [-0.5123, 0.3076, 0.01509, -5.297e-03]
- [-0.2723, 0.08095, 0.02173, -4.005e-06]
- [-0.09083, -8.544e-03, 8.434e-03, 2.37e-03]
- [-5.628e-03, -0.02076, -8.968e-04, 1.083e-03]
note: |-
Reaction index: Chemkin #712; RMG #712
PDep reaction: PDepNetwork #627
Flux pairs: C3H4-3, C3H5-2; H, C3H5-2;
- equation: C3H5-2 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 713
duplicate: true
rate-constant: {A: 1.374e+14, b: -0.35, Ea: -0.13}
note: |-
Reaction index: Chemkin #713; RMG #713
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C3H5-2, C3H4-3;
Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C3H5-2 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 714
duplicate: true
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #714; RMG #714
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C3H5-3, C3H4-3;
Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H5-2 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 715
duplicate: true
rate-constant: {A: 1.374e+14, b: -0.35, Ea: -0.13}
note: |-
Reaction index: Chemkin #715; RMG #715
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C3H5-2, C3H4-3;
Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C3H5-2 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 716
duplicate: true
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #716; RMG #716
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C3H5-3, C3H4-3;
Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H5-2 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 717
duplicate: true
rate-constant: {A: 1.374e+14, b: -0.35, Ea: -0.13}
note: |-
Reaction index: Chemkin #717; RMG #717
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C3H5-2, C3H4-3;
Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C3H5-2 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 718
duplicate: true
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #718; RMG #718
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C3H5-3, C3H4-3;
Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H4-1 + H (+M) <=> C3H5-2 (+M) # Reaction 719
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.01, 0.4476, -0.04617, 2.48e-03]
- [0.3738, 0.6617, -0.03307, -5.652e-03]
- [-0.5582, 0.2901, 0.02237, -6.145e-03]
- [-0.264, 0.05719, 0.02436, 6.759e-04]
- [-0.07419, -0.02283, 8.359e-03, 2.58e-03]
- [3.804e-03, -0.02403, -1.765e-03, 1.005e-03]
note: |-
Reaction index: Chemkin #719; RMG #719
PDep reaction: PDepNetwork #318
Flux pairs: C3H4-1, C3H5-2; H, C3H5-2;
- equation: C3H5-2 + O <=> C3H4-1 + HO # Reaction 720
rate-constant: {A: 3.4e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #720; RMG #720
Template reaction: Disproportionation
Flux pairs: O, HO; C3H5-2, C3H4-1;
Estimated using template [O_atom_triplet;Cds/H2_d_Rrad] for rate rule [O_atom_triplet;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-2 + O <=> C3H4-3 + HO # Reaction 721
rate-constant: {A: 1.5e+09, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #721; RMG #721
Template reaction: Disproportionation
Flux pairs: O, HO; C3H5-2, C3H4-3;
Estimated using template [O_atom_triplet;Cmethyl_Rrad] for rate rule [O_atom_triplet;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 722
duplicate: true
rate-constant: {A: 1.374e+14, b: -0.35, Ea: -0.13}
note: |-
Reaction index: Chemkin #722; RMG #722
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C3H5-2, C3H4-3;
Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C3H5-2 + C3H5-3 <=> C3H6-1 + C3H4-3 # Reaction 723
duplicate: true
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #723; RMG #723
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C3H5-3, C3H4-3;
Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H5-2 + C2HO <=> C3H4-1 + C2H2O-1 # Reaction 724
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #724; RMG #724
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C3H5-2, C3H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C2H2O-1 + CH3 (+M) <=> C3H5-2 + O (+M) # Reaction 725
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-41.98, -6.518e-03, -3.969e-03, -1.849e-03]
- [45.31, 6.908e-03, 4.197e-03, 1.945e-03]
- [0.08772, -1.055e-03, -6.33e-04, -2.862e-04]
- [0.06645, -5.11e-04, -3.127e-04, -1.471e-04]
- [0.02846, 2.153e-04, 1.288e-04, 5.786e-05]
- [0.01285, -3.242e-04, -1.972e-04, -9.153e-05]
note: |-
Reaction index: Chemkin #725; RMG #725
PDep reaction: PDepNetwork #789
Flux pairs: C2H2O-1, C3H5-2; CH3, O;
- equation: C3H6-1 + C3H3-1 <=> C3H5-2 + C3H4-3 # Reaction 726
rate-constant: {A: 0.023, b: 4.34, Ea: 17.5}
note: |-
Reaction index: Chemkin #726; RMG #726
Template reaction: H_Abstraction
Flux pairs: C3H3-1, C3H4-3; C3H6-1, C3H5-2;
Exact match found for rate rule [Cd/H/NonDeC;Cd_Cdd_rad/H]
Euclidian distance = 0
family: H_Abstraction
- equation: C3H6-1 + C3H3-1 <=> C3H5-2 + C3H4-1 # Reaction 727
rate-constant: {A: 0.0104, b: 4.34, Ea: 16.3}
note: |-
Reaction index: Chemkin #727; RMG #727
Template reaction: H_Abstraction
Flux pairs: C3H3-1, C3H4-1; C3H6-1, C3H5-2;
Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Ct]
Euclidian distance = 0
family: H_Abstraction
- equation: C3H5-2 + C2HO <=> C3H4-3 + C2H2O-1 # Reaction 728
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #728; RMG #728
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C3H5-2, C3H4-3;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + C2H3O-1 <=> C3H6-1 + C2H2O-1 # Reaction 729
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #729; RMG #729
Template reaction: Disproportionation
Flux pairs: C3H5-2, C2H2O-1; C2H3O-1, C3H6-1;
Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_COrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + C2H3O-1 <=> C3H4-3 + C2H4O-1 # Reaction 730
rate-constant: {A: 5.43e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #730; RMG #730
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C3H4-3; C3H5-2, C2H4O-1;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Cdrad]
Euclidian distance = 2.82842712475
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H4-1 + CH3 (+M) <=> C3H5-2 + CH2-2 (+M) # Reaction 731
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-20.61, -5.814e-03, -3.541e-03, -1.65e-03]
- [27.86, 6.788e-03, 4.128e-03, 1.917e-03]
- [1.285e-03, -8.521e-04, -5.106e-04, -2.301e-04]
- [0.02931, -5.361e-04, -3.288e-04, -1.552e-04]
- [0.01318, -8.735e-05, -5.424e-05, -2.623e-05]
- [3.43e-03, 8.983e-05, 5.48e-05, 2.561e-05]
note: |-
Reaction index: Chemkin #731; RMG #731
PDep reaction: PDepNetwork #123
Flux pairs: C3H4-1, C3H5-2; CH3, CH2-2;
- equation: C3H5-2 + HO2 <=> C3H4-1 + H2O2 # Reaction 732
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #732; RMG #732
Template reaction: Disproportionation
Flux pairs: HO2, H2O2; C3H5-2, C3H4-1;
Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H3O-2 + C3H5-2 <=> C3H2O-1 + C3H6-1 # Reaction 733
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #733; RMG #733
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H2O-1; C3H3O-2, C3H6-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H4-3 + HO2 (+M) <=> C3H5-2 + O2 (+M) # Reaction 734
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [5.314, -0.2766, -0.1035, -0.01432]
- [4.81, 0.326, 0.1126, 9.035e-03]
- [0.1322, -0.01984, 3.494e-03, 7.46e-03]
- [0.04693, -0.03734, -0.01385, -1.385e-03]
- [0.03061, -1.014e-03, -2.657e-03, -1.757e-03]
- [0.01644, 7.223e-03, 2.46e-03, 7.96e-05]
note: |-
Reaction index: Chemkin #734; RMG #734
PDep reaction: PDepNetwork #442
Flux pairs: C3H4-3, C3H5-2; HO2, O2;
- equation: C3H5-2 + C2HO <=> C3H4-1 + C2H2O-2 # Reaction 735
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #735; RMG #735
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; C3H5-2, C3H4-1;
Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-2 + C2HO <=> C3H4-3 + C2H2O-2 # Reaction 736
rate-constant: {A: 1.470052e+09, b: 1.397, Ea: -0.831}
note: |-
Reaction index: Chemkin #736; RMG #736
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; C3H5-2, C3H4-3;
Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Cdrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H + C2H2-1 (+M) <=> C4H2-1 + H (+M) # Reaction 737
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.43, -0.3273, -0.1299, -0.02049]
- [0.3515, 0.339, 0.1179, 6.701e-03]
- [0.02829, 0.01651, 0.02299, 0.01376]
- [-0.02071, -0.02875, -9.868e-03, 8.518e-04]
- [-0.01409, -0.0147, -8.473e-03, -2.899e-03]
- [-4.286e-03, -8.102e-04, -1.645e-03, -1.434e-03]
note: |-
Reaction index: Chemkin #737; RMG #737
PDep reaction: PDepNetwork #1214
Flux pairs: C2H2-1, C4H2-1; C2H, H;
- equation: C4H2-1 (+M) <=> C2H + C2H (+M) # Reaction 738
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-49.2, 1.48, -0.01192, -5.437e-03]
- [52.46, 0.01528, 9.137e-03, 4.102e-03]
- [-0.3684, 2.375e-03, 1.466e-03, 7.002e-04]
- [-0.1624, 9.661e-05, 6.992e-05, 4.269e-05]
- [-0.05618, -3.477e-04, -2.081e-04, -9.361e-05]
- [-0.01299, -3.386e-04, -2.056e-04, -9.527e-05]
note: |-
Reaction index: Chemkin #738; RMG #738
PDep reaction: PDepNetwork #1327
Flux pairs: C4H2-1, C2H; C4H2-1, C2H;
- equation: C4H2-2 (+M) <=> C4H2-1 (+M) # Reaction 739
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.971, 1.02, -0.1564, -0.01325]
- [1.995, 0.3358, 0.07637, -0.01414]
- [-0.1937, 0.03857, 0.02259, 5.628e-03]
- [-0.07852, 6.162e-03, 4.427e-03, 2.602e-03]
- [-0.07045, 0.01533, 5.308e-03, 1.143e-03]
- [-0.06193, 0.01391, 6.173e-03, 1.492e-03]
note: |-
Reaction index: Chemkin #739; RMG #739
PDep reaction: PDepNetwork #1349
Flux pairs: C4H2-2, C4H2-1;
- equation: C4H2-2 (+M) <=> C2H + C2H (+M) # Reaction 740
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-30.48, 0.6794, -0.1913, 9.563e-03]
- [37.46, 0.3776, 0.01733, -0.03155]
- [-0.2823, 0.1088, 0.03391, -5.931e-03]
- [-0.1784, 0.0387, 0.01888, 2.011e-03]
- [-0.1286, 0.02859, 8.92e-03, 9.392e-04]
- [-0.08647, 0.02479, 5.367e-03, -5.827e-04]
note: |-
Reaction index: Chemkin #740; RMG #740
PDep reaction: PDepNetwork #1349
Flux pairs: C4H2-2, C2H; C4H2-2, C2H;
- equation: C3H6-1 + C2H3 <=> C3H5-3 + C2H4-1 # Reaction 741
rate-constant: {A: 6.66e-03, b: 4.34, Ea: 0.1}
note: |-
Reaction index: Chemkin #741; RMG #741
Template reaction: H_Abstraction
Flux pairs: C3H6-1, C3H5-3; C2H3, C2H4-1;
Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H2_pri_rad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C2H3 + O2 <=> C2H3O-2 + O # Reaction 742
rate-constant: {A: 1.849e+09, b: 0.923, Ea: 0.226}
note: |-
Reaction index: Chemkin #742; RMG #742
Library reaction: FFCM1(-)
Flux pairs: C2H3, C2H3O-2; O2, O;
- equation: C2H3O-2 (+M) <=> C2H2O-1 + H (+M) # Reaction 743
type: falloff
low-P-rate-constant: {A: 2.44e+29, b: -3.79, Ea: 43.577}
high-P-rate-constant: {A: 1.43e+15, b: -0.15, Ea: 45.606}
Troe: {A: 0.796, T3: 100.0, T1: 5.0e+04, T2: 3.42e+04}
efficiencies: {CO: 1.5, CO2: 2.0, CH4: 2.0, C2H2-1: 3.0, H2: 2.0, H2O: 6.0,
CH2O: 2.5, CH4O: 3.0, C2H4-1: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #743; RMG #743
Library reaction: FFCM1(-)
Flux pairs: C2H3O-2, C2H2O-1; C2H3O-2, H;
- equation: C2H3O-2 (+M) <=> CH3 + CO (+M) # Reaction 744
type: falloff
low-P-rate-constant: {A: 2.34e+27, b: -3.18, Ea: 33.445}
high-P-rate-constant: {A: 2.93e+12, b: 0.29, Ea: 40.326}
Troe: {A: 0.211, T3: 199.0, T1: 2030.0, T2: 1.12e+05}
efficiencies: {CO: 1.5, CO2: 2.0, CH4: 2.0, C2H2-1: 3.0, H2: 2.0, H2O: 6.0,
CH2O: 2.5, CH4O: 3.0, C2H4-1: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #744; RMG #744
Library reaction: FFCM1(-)
Flux pairs: C2H3O-2, CH3; C2H3O-2, CO;
- equation: C2H3O-2 + H <=> CHO + CH3 # Reaction 745
rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #745; RMG #745
Library reaction: FFCM1(-)
Flux pairs: C2H3O-2, CHO; H, CH3;
- equation: C2H3O-2 + H <=> C2H2O-1 + H2 # Reaction 746
rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #746; RMG #746
Library reaction: FFCM1(-)
Flux pairs: C2H3O-2, C2H2O-1; H, H2;
- equation: C2H3O-2 + H <=> C2H3O-1 + H # Reaction 747
rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #747; RMG #747
Library reaction: FFCM1(-)
Flux pairs: C2H3O-2, C2H3O-1; H, H;
- equation: C2H3O-2 + O <=> H + CH2-1 + CO2 # Reaction 748
rate-constant: {A: 1.58e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #748; RMG #748
Library reaction: FFCM1(-)
Flux pairs: C2H3O-2, CO2; O, H; O, CH2-1;
- equation: C2H3O-2 + HO <=> C2H2O-1 + H2O # Reaction 749
rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #749; RMG #749
Library reaction: FFCM1(-)
Flux pairs: C2H3O-2, C2H2O-1; HO, H2O;
- equation: C2H3O-2 + HO <=> CH3O-2 + CHO # Reaction 750
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #750; RMG #750
Library reaction: FFCM1(-)
Flux pairs: C2H3O-2, CHO; HO, CH3O-2;
- equation: C2H3O-2 + O2 <=> HO + CH2O + CO # Reaction 751
rate-constant: {A: 2.3e+10, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #751; RMG #751
Library reaction: FFCM1(-)
Flux pairs: C2H3O-2, CO; O2, HO; O2, CH2O;
- equation: C2H4O-1 + H <=> C2H3O-2 + H2 # Reaction 752
rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2.405}
note: |-
Reaction index: Chemkin #752; RMG #752
Library reaction: FFCM1(-)
Flux pairs: C2H4O-1, C2H3O-2; H, H2;
- equation: C2H4O-1 + O <=> C2H3O-2 + HO # Reaction 753
rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1.808}
note: |-
Reaction index: Chemkin #753; RMG #753
Library reaction: FFCM1(-)
Flux pairs: C2H4O-1, C2H3O-2; O, HO;
- equation: C2H4-1 + O <=> C2H3O-2 + H # Reaction 754
rate-constant: {A: 3.7e+09, b: 0.907, Ea: 0.839}
note: |-
Reaction index: Chemkin #754; RMG #754
Library reaction: FFCM1(-)
Flux pairs: C2H4-1, C2H3O-2; O, H;
- equation: C2H3O-2 (+M) <=> C2H3O-1 (+M) # Reaction 755
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-3.685, 0.3181, -0.04631, 2.014e-03]
- [12.62, 0.5211, -0.05743, -3.177e-03]
- [-0.1873, 0.2992, -5.484e-03, -8.294e-03]
- [-0.1518, 0.1161, 0.01834, -4.952e-03]
- [-0.07009, 0.0191, 0.0159, 2.47e-04]
- [-0.01802, -0.01406, 6.371e-03, 2.124e-03]
note: |-
Reaction index: Chemkin #755; RMG #755
PDep reaction: PDepNetwork #1370
Flux pairs: C2H3O-2, C2H3O-1;
- equation: C2H3O-2 + HO2 <=> C2H4O-1 + O2 # Reaction 756
rate-constant: {A: 1.73e-10, b: 6.3, Ea: -2.14}
note: |-
Reaction index: Chemkin #756; RMG #756
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C2H3O-2, C2H4O-1;
Estimated using template [X_H;C_rad/H2/CO] for rate rule [Orad_O_H;C_rad/H2/CO]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C2H3O-2 + CHO <=> C2H4O-1 + CO # Reaction 757
rate-constant: {A: 2.073644e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #757; RMG #757
Template reaction: CO_Disproportionation
Flux pairs: C2H3O-2, C2H4O-1; CHO, CO;
Estimated using template [C_pri_rad;HCO] for rate rule [C_rad/H2/CO;HCO]
Euclidian distance = 1.0
family: CO_Disproportionation
- equation: C2H3 + C2H3O-2 <=> C2H4O-1 + C2H2-1 # Reaction 758
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #758; RMG #758
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-1; C2H3, C2H2-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C2H4O-1 + CH3 <=> C2H3O-2 + CH4 # Reaction 759
rate-constant: {A: 8.865241e-03, b: 4.34, Ea: 4.85}
note: |-
Reaction index: Chemkin #759; RMG #759
Template reaction: H_Abstraction
Flux pairs: CH3, CH4; C2H4O-1, C2H3O-2;
Estimated using template [C/H3/OneDe;C_methyl] for rate rule [C/H3/CO;C_methyl]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: CH3O-2 + C2H3O-2 <=> C2H4O-1 + CH2O # Reaction 760
rate-constant: {A: 5.94631e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #760; RMG #760
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-1; CH3O-2, CH2O;
Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: CH3O-1 + C2H3O-2 <=> C2H4O-1 + CH2O # Reaction 761
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #761; RMG #761
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-1; CH3O-1, CH2O;
Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Orad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H5 + C2H3O-2 <=> C2H4-1 + C2H4O-1 # Reaction 762
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #762; RMG #762
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-1; C2H5, C2H4-1;
Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H4O-1 (+M) <=> C2H3O-2 + H (+M) # Reaction 763
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-24.24, 0.9529, -0.1635, -3.483e-03]
- [30.38, 0.4467, 0.09618, -0.01983]
- [-0.4658, 0.1087, 0.05488, 9.966e-03]
- [-0.2846, 6.321e-03, 0.01323, 8.461e-03]
- [-0.1125, -0.01782, -3.411e-03, 2.582e-03]
- [-0.01351, -0.01507, -5.894e-03, -5.455e-04]
note: |-
Reaction index: Chemkin #763; RMG #763
PDep reaction: PDepNetwork #354
Flux pairs: C2H4O-1, C2H3O-2; C2H4O-1, H;
- equation: C2H3O-2 + CHO2-1 <=> C2H4O-1 + CO2 # Reaction 764
rate-constant: {A: 5.94631e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #764; RMG #764
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-1; CHO2-1, CO2;
Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/CO;O_COrad]
Euclidian distance = 1.41421356237
family: Disproportionation
- equation: C2H3O-2 + CHO2-2 <=> C2H4O-1 + CO2 # Reaction 765
rate-constant: {A: 1.659953e+12, b: -0.047, Ea: 1.024}
note: |-
Reaction index: Chemkin #765; RMG #765
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-1; CHO2-2, CO2;
Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;COpri_Orad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C2H3O-2 + HO2 <=> C2H4O-2 + O2 # Reaction 766
rate-constant: {A: 2.1e-03, b: 4.36, Ea: 14.2}
note: |-
Reaction index: Chemkin #766; RMG #766
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C2H3O-2, C2H4O-2;
Estimated using template [X_H;O_rad/Cd\H_Cd\H2] for rate rule [Orad_O_H;O_rad/Cd\H_Cd\H2]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C2H3O-2 + CHO <=> C2H4O-2 + CO # Reaction 767
rate-constant: {A: 1.24e+23, b: -3.29, Ea: 2.355}
note: |-
Reaction index: Chemkin #767; RMG #767
Template reaction: CO_Disproportionation
Flux pairs: C2H3O-2, C2H4O-2; CHO, CO;
Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO]
Euclidian distance = 1.0
family: CO_Disproportionation
- equation: C2H3O-2 + CHO2-1 <=> C2H4O-2 + CO2 # Reaction 768
rate-constant: {A: 1.350583e+08, b: 1.569, Ea: -0.933}
note: |-
Reaction index: Chemkin #768; RMG #768
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-2; CHO2-1, CO2;
Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad]
Euclidian distance = 1.41421356237
family: Disproportionation
Ea raised from -3.9 to -3.9 kJ/mol.
- equation: C2H3O-2 + CHO2-2 <=> C2H4O-2 + CO2 # Reaction 769
rate-constant: {A: 2.577884e+07, b: 1.793, Ea: -1.067}
note: |-
Reaction index: Chemkin #769; RMG #769
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-2; CHO2-2, CO2;
Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C2H4O-2 + CH3 <=> C2H3O-2 + CH4 # Reaction 770
rate-constant: {A: 8.2e+05, b: 1.87, Ea: 6.62}
note: |-
Reaction index: Chemkin #770; RMG #770
Template reaction: H_Abstraction
Flux pairs: CH3, CH4; C2H4O-2, C2H3O-2;
Exact match found for rate rule [O/H/OneDeC;C_methyl]
Euclidian distance = 0
family: H_Abstraction
- equation: CH3O-2 + C2H3O-2 <=> C2H4O-2 + CH2O # Reaction 771
rate-constant: {A: 1.707659e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #771; RMG #771
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-2; CH3O-2, CH2O;
Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: CH3O-1 + C2H3O-2 <=> C2H4O-2 + CH2O # Reaction 772
rate-constant: {A: 1.470052e+09, b: 1.397, Ea: -0.831}
note: |-
Reaction index: Chemkin #772; RMG #772
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-2; CH3O-1, CH2O;
Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H5 + C2H3O-2 <=> C2H4O-2 + C2H4-1 # Reaction 773
rate-constant: {A: 7.23e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #773; RMG #773
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-2; C2H5, C2H4-1;
Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H4O-2 (+M) <=> C2H3O-2 + H (+M) # Reaction 774
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-20.31, -0.05606, -0.02902, 0.01715]
- [27.94, 0.3418, -0.07627, -0.01863]
- [-0.1863, 0.261, -2.443e-03, -9.068e-03]
- [-0.1465, 0.1369, 9.47e-03, 5.594e-03]
- [-0.0988, 0.05245, 1.984e-03, 4.453e-03]
- [-0.05547, 0.01278, -1.973e-03, -1.375e-03]
note: |-
Reaction index: Chemkin #774; RMG #774
PDep reaction: PDepNetwork #376
Flux pairs: C2H4O-2, C2H3O-2; C2H4O-2, H;
- equation: C2H4O-1 + HO2 <=> C2H3O-2 + H2O2 # Reaction 775
rate-constant: {A: 1.1e+13, b: 0.0, Ea: 23.248}
note: |-
Reaction index: Chemkin #775; RMG #775
Template reaction: H_Abstraction
Flux pairs: HO2, H2O2; C2H4O-1, C2H3O-2;
Matched reaction 240 CH3CHO_r1 + HO2_r3 <=> CH2CHO_p + H2O2_p13 in H_Abstraction/training
This reaction matched rate rule [C/H3/CO;O_rad/NonDeO]
family: H_Abstraction
- equation: C2H3 + C2H3O-2 <=> C2H4O-2 + C2H2-1 # Reaction 776
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #776; RMG #776
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-2; C2H3, C2H2-1;
Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-1 + C2H3O-2 <=> C3H4-1 + C2H4O-1 # Reaction 777
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #777; RMG #777
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-1; C3H5-1, C3H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/CO;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H5-2 + C2H3O-2 <=> C3H4-1 + C2H4O-1 # Reaction 778
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #778; RMG #778
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-1; C3H5-2, C3H4-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C2H3O-2 + CH3 <=> C2H2O-1 + CH4 # Reaction 779
rate-constant: {A: 3.01e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #779; RMG #779
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C2H3O-2, C2H2O-1;
Estimated using template [C_methyl;Cdpri_Rrad] for rate rule [C_methyl;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C2H3O-2 + C2H <=> C2H2O-1 + C2H2-1 # Reaction 780
rate-constant: {A: 6.304228e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #780; RMG #780
Template reaction: Disproportionation
Flux pairs: C2H, C2H2O-1; C2H3O-2, C2H2-1;
Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C2H3O-2 + CH2-1 <=> C2H2O-1 + CH3 # Reaction 781
rate-constant: {A: 4.039648e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #781; RMG #781
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C2H3O-2, C2H2O-1;
Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C2H3O-2 + CHO <=> C2H2O-1 + CH2O # Reaction 782
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #782; RMG #782
Template reaction: Disproportionation
Flux pairs: CHO, C2H2O-1; C2H3O-2, CH2O;
Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C2H3 + C2H3O-2 <=> C2H2O-1 + C2H4-1 # Reaction 783
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #783; RMG #783
Template reaction: Disproportionation
Flux pairs: C2H3, C2H2O-1; C2H3O-2, C2H4-1;
Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H3-1 + C2H3O-2 <=> C3H4-1 + C2H2O-1 # Reaction 784
rate-constant: {A: 2.850705e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #784; RMG #784
Template reaction: Disproportionation
Flux pairs: C3H3-1, C2H2O-1; C2H3O-2, C3H4-1;
Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/Ct;Cdpri_Orad]
Euclidian distance = 1.41421356237
family: Disproportionation
- equation: C2H5 + C2H3O-2 <=> C2H2O-1 + C2H6 # Reaction 785
rate-constant: {A: 9.64e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #785; RMG #785
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C2H3O-2, C2H2O-1;
Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C2H2O-1 + CH3 (+M) <=> C2H3O-2 + CH2-2 (+M) # Reaction 786
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-20.92, -0.04949, -0.02865, -0.01205]
- [27.32, 0.05564, 0.03169, 0.01285]
- [0.0526, -5.898e-03, -2.845e-03, -6.885e-04]
- [0.0536, -4.169e-03, -2.475e-03, -1.088e-03]
- [0.02656, 1.482e-03, 7.196e-04, 1.764e-04]
- [8.315e-03, -1.805e-03, -1.025e-03, -4.136e-04]
note: |-
Reaction index: Chemkin #786; RMG #786
PDep reaction: PDepNetwork #789
Flux pairs: C2H2O-1, C2H3O-2; CH3, CH2-2;
- equation: C3H3-1 + C2H3O-2 <=> C3H4-3 + C2H2O-1 # Reaction 787
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #787; RMG #787
Template reaction: Disproportionation
Flux pairs: C3H3-1, C2H2O-1; C2H3O-2, C3H4-3;
Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H5-3 + C2H3O-2 <=> C3H6-1 + C2H2O-1 # Reaction 788
rate-constant: {A: 1.686e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #788; RMG #788
Template reaction: Disproportionation
Flux pairs: C3H5-3, C2H2O-1; C2H3O-2, C3H6-1;
Estimated using template [C_rad/H2/Cd;Cdpri_Rrad] for rate rule [C_rad/H2/Cd;Cdpri_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-2 + C2H3O-2 <=> C3H6-1 + C2H2O-1 # Reaction 789
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #789; RMG #789
Template reaction: Disproportionation
Flux pairs: C3H5-2, C2H2O-1; C2H3O-2, C3H6-1;
Estimated using template [Cd_rad;Cdpri_Rrad] for rate rule [Cd_rad/NonDeC;Cdpri_Orad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C3H5-1 + C2H3O-2 <=> C3H6-1 + C2H2O-1 # Reaction 790
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #790; RMG #790
Template reaction: Disproportionation
Flux pairs: C3H5-1, C2H2O-1; C2H3O-2, C3H6-1;
Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C2H3O-2 + C2HO <=> C2H2O-1 + C2H2O-1 # Reaction 791
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #791; RMG #791
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C2H3O-2, C2H2O-1;
Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C2H3O-2 + O2 <=> C2H2O-1 + HO2 # Reaction 792
rate-constant: {A: 1.2044e+12, b: 0.0, Ea: 13.55}
note: |-
Reaction index: Chemkin #792; RMG #792
Template reaction: Disproportionation
Flux pairs: O2, HO2; C2H3O-2, C2H2O-1;
Estimated using template [O2b;Cdpri_Rrad] for rate rule [O2b;Cdpri_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C2H3O-2 + O <=> C2H2O-1 + HO # Reaction 793
rate-constant: {A: 2.837491e+09, b: 1.25, Ea: -0.473}
note: |-
Reaction index: Chemkin #793; RMG #793
Template reaction: Disproportionation
Flux pairs: O, HO; C2H3O-2, C2H2O-1;
Estimated using template [O_atom_triplet;XH_s_Rrad] for rate rule [O_atom_triplet;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H5-1 + C2H3O-2 <=> C2H4O-2 + C3H4-1 # Reaction 794
rate-constant: {A: 1.4e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #794; RMG #794
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-2; C3H5-1, C3H4-1;
Estimated using template [O_sec_rad;CH_d_Rrad] for rate rule [O_rad/OneDe;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C3H5-2 + C2H3O-2 <=> C2H4O-2 + C3H4-1 # Reaction 795
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #795; RMG #795
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H4O-2; C3H5-2, C3H4-1;
Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-2 + C2H3O-2 <=> C3H4-3 + C2H4O-1 # Reaction 796
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #796; RMG #796
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C3H4-3; C3H5-2, C2H4O-1;
Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Cdrad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-3 + C2H3O-2 <=> C3H4-3 + C2H4O-1 # Reaction 797
rate-constant: {A: 2.850705e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #797; RMG #797
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C3H4-3; C3H5-3, C2H4O-1;
Estimated using template [C_pri_rad;Cdpri_Csrad] for rate rule [C_rad/H2/CO;Cdpri_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H3O-2 + C2H3O-2 <=> C3H2O-1 + C2H4O-1 # Reaction 798
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #798; RMG #798
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C3H2O-1; C3H3O-2, C2H4O-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C2H3O-1 + C2H3O-2 <=> C2H2O-1 + C2H4O-1 # Reaction 799
duplicate: true
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #799; RMG #799
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H2O-1; C2H3O-1, C2H4O-1;
Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_COrad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H3O-2 + C2H3O-2 <=> C2H2O-1 + C2H4O-1 # Reaction 800
rate-constant: {A: 2.850705e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #800; RMG #800
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H2O-1; C2H3O-2, C2H4O-1;
Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/CO;Cdpri_Orad]
Euclidian distance = 1.41421356237
family: Disproportionation
- equation: C2H3O-1 + C2H3O-2 <=> C2H2O-1 + C2H4O-1 # Reaction 801
duplicate: true
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #801; RMG #801
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C2H2O-1; C2H3O-2, C2H4O-1;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H5-2 + C2H3O-2 <=> C2H4O-2 + C3H4-3 # Reaction 802
rate-constant: {A: 1.470052e+09, b: 1.397, Ea: -0.831}
note: |-
Reaction index: Chemkin #802; RMG #802
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C3H4-3; C3H5-2, C2H4O-2;
Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Cdrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-3 + C2H3O-2 <=> C2H4O-2 + C3H4-3 # Reaction 803
rate-constant: {A: 6.03e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #803; RMG #803
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C3H4-3; C3H5-3, C2H4O-2;
Estimated using template [O_rad;Cdpri_Csrad] for rate rule [O_rad/OneDe;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C2H3O-1 + C2H3O-2 <=> C2H2O-1 + C2H4O-1 # Reaction 804
duplicate: true
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #804; RMG #804
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H2O-1; C2H3O-1, C2H4O-1;
Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_COrad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H3O-1 + C2H3O-2 <=> C2H2O-1 + C2H4O-1 # Reaction 805
duplicate: true
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #805; RMG #805
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C2H2O-1; C2H3O-2, C2H4O-1;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C2H3O-1 + C2H3O-2 <=> C2H2O-1 + C2H4O-1 # Reaction 806
duplicate: true
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #806; RMG #806
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H2O-1; C2H3O-1, C2H4O-1;
Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_COrad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H3O-1 + C2H3O-2 <=> C2H2O-1 + C2H4O-1 # Reaction 807
duplicate: true
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #807; RMG #807
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C2H2O-1; C2H3O-2, C2H4O-1;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H7 + C2H3O-2 <=> C3H6-1 + C2H4O-1 # Reaction 808
rate-constant: {A: 2.008897e+12, b: 0.0, Ea: -0.043}
note: |-
Reaction index: Chemkin #808; RMG #808
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C3H6-1; C3H7, C2H4O-1;
Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Csrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C2H4O-2 + H <=> C2H3O-2 + H2 # Reaction 809
rate-constant: {A: 2.4e+08, b: 1.5, Ea: 6.62}
note: |-
Reaction index: Chemkin #809; RMG #809
Template reaction: H_Abstraction
Flux pairs: H, H2; C2H4O-2, C2H3O-2;
Exact match found for rate rule [O/H/OneDeC;H_rad]
Euclidian distance = 0
family: H_Abstraction
- equation: C2H2O-1 + HO2 (+M) <=> C2H3O-2 + O2 (+M) # Reaction 810
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [1.36, -0.1115, -0.05779, -0.01918]
- [7.368, 0.1356, 0.06756, 0.02014]
- [0.2592, -0.02491, -9.961e-03, -9.308e-04]
- [0.09672, -0.01315, -7.524e-03, -2.984e-03]
- [0.03771, 4.585e-03, 1.818e-03, 1.09e-04]
- [0.01123, 2.93e-03, 1.577e-03, 5.638e-04]
note: |-
Reaction index: Chemkin #810; RMG #810
PDep reaction: PDepNetwork #964
Flux pairs: C2H2O-1, C2H3O-2; HO2, O2;
- equation: C3H3O-2 + C2H3O-2 <=> C2H4O-2 + C3H2O-1 # Reaction 811
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #811; RMG #811
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C3H2O-1; C3H3O-2, C2H4O-2;
Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C2H3O-2 (+M) <=> CHO + CH2-1 (+M) # Reaction 812
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-29.5, 1.462, -0.02258, -9.831e-03]
- [35.5, 0.03891, 0.02258, 9.526e-03]
- [-0.3426, -2.593e-03, -1.22e-03, -2.56e-04]
- [-0.1383, -1.537e-03, -9.281e-04, -4.221e-04]
- [-0.0409, 2.997e-04, 1.33e-04, 1.817e-05]
- [0.01451, -1.157e-03, -6.798e-04, -2.949e-04]
note: |-
Reaction index: Chemkin #812; RMG #812
PDep reaction: PDepNetwork #1370
Flux pairs: C2H3O-2, CHO; C2H3O-2, CH2-1;
- equation: C2H3O-2 (+M) <=> C2H3 + O (+M) # Reaction 813
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-54.8, 1.497, -1.871e-03, -8.78e-04]
- [54.37, 3.263e-03, 1.992e-03, 9.328e-04]
- [-0.254, -3.015e-04, -1.821e-04, -8.343e-05]
- [-0.08477, -1.151e-04, -7.069e-05, -3.345e-05]
- [-0.01402, 1.591e-05, 9.486e-06, 4.227e-06]
- [0.02433, -7.662e-05, -4.684e-05, -2.198e-05]
note: |-
Reaction index: Chemkin #813; RMG #813
PDep reaction: PDepNetwork #1370
Flux pairs: C2H3O-2, C2H3; C2H3O-2, O;
- equation: C3H2O-1 + CH3 (+M) <=> C3H3O-2 + CH2-2 (+M) # Reaction 814
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-19.13, -3.206e-03, -1.96e-03, -9.2e-04]
- [26.56, 2.861e-03, 1.747e-03, 8.176e-04]
- [-0.02189, -2.443e-04, -1.479e-04, -6.803e-05]
- [-2.923e-03, -3.125e-04, -1.912e-04, -8.99e-05]
- [-3.814e-04, -1.233e-04, -7.555e-05, -3.563e-05]
- [-6.873e-04, 4.027e-05, 2.454e-05, 1.145e-05]
note: |-
Reaction index: Chemkin #814; RMG #814
PDep reaction: PDepNetwork #568
Flux pairs: C3H2O-1, C3H3O-2; CH3, CH2-2;
- equation: C3H3O-2 + O2 (+M) <=> C3H3O2-5 + O (+M) # Reaction 815
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.71, -0.2128, -0.09748, -0.02373]
- [1.96, 0.2467, 0.105, 0.01947]
- [2.542e-03, -0.02381, -2.465e-04, 7.579e-03]
- [-0.1065, -0.01258, -8.291e-03, -3.15e-03]
- [-0.03544, -1.956e-03, -8.948e-04, -5.301e-04]
- [2.341e-04, 9.465e-03, 3.736e-03, 4.797e-04]
note: |-
Reaction index: Chemkin #815; RMG #815
PDep reaction: PDepNetwork #554
Flux pairs: C3H3O-2, C3H3O2-5; O2, O;
- equation: C3H3O2-5 (+M) <=> C2H3O-2 + CO (+M) # Reaction 816
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-14.31, 1.374, -0.06517, -0.02153]
- [20.41, 0.1556, 0.07707, 0.02243]
- [-0.08927, -0.03256, -0.0123, -3.438e-04]
- [0.03897, -0.01003, -6.885e-03, -3.462e-03]
- [2.52e-03, 4.596e-03, 2.059e-03, 2.932e-04]
- [-0.0326, 2.529e-03, 1.7e-03, 8.835e-04]
note: |-
Reaction index: Chemkin #816; RMG #816
PDep reaction: PDepNetwork #1474
Flux pairs: C3H3O2-5, C2H3O-2; C3H3O2-5, CO;
- equation: C3H3O2-5 (+M) <=> C2H2O-1 + CHO (+M) # Reaction 817
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [4.059, 0.5274, -0.05628, 6.122e-04]
- [6.579, 0.7415, -0.03366, -0.01051]
- [-0.5379, 0.2532, 0.04004, -7.478e-03]
- [-0.1943, -1.675e-03, 0.03316, 4.291e-03]
- [-0.04419, -0.03976, 5.076e-03, 5.851e-03]
- [-0.01585, -0.01244, -3.737e-03, 1.424e-03]
note: |-
Reaction index: Chemkin #817; RMG #817
PDep reaction: PDepNetwork #1474
Flux pairs: C3H3O2-5, C2H2O-1; C3H3O2-5, CHO;
- equation: C3H3O2-5 (+M) <=> C2HO2 + CH2-1 (+M) # Reaction 818
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-27.29, 1.474, -0.01532, -6.809e-03]
- [32.73, 0.02959, 0.01742, 7.581e-03]
- [-0.1954, -7.415e-03, -4.227e-03, -1.712e-03]
- [-0.02987, -1.438e-03, -9.301e-04, -4.798e-04]
- [-0.03757, 1.051e-03, 6.204e-04, 2.707e-04]
- [-0.04913, 4.747e-04, 2.983e-04, 1.471e-04]
note: |-
Reaction index: Chemkin #818; RMG #818
PDep reaction: PDepNetwork #1474
Flux pairs: C3H3O2-5, C2HO2; C3H3O2-5, CH2-1;
- equation: C3H3O2-5 (+M) <=> C3H3O-2 + O (+M) # Reaction 819
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-51.8, 1.497, -1.941e-03, -9.104e-04]
- [51.6, 3.221e-03, 1.966e-03, 9.197e-04]
- [-0.02724, -8.542e-04, -5.197e-04, -2.417e-04]
- [0.04316, -1.891e-04, -1.165e-04, -5.547e-05]
- [-8.352e-03, 1.119e-04, 6.835e-05, 3.199e-05]
- [-0.0387, 8.615e-05, 5.286e-05, 2.498e-05]
note: |-
Reaction index: Chemkin #819; RMG #819
PDep reaction: PDepNetwork #1474
Flux pairs: C3H3O2-5, C3H3O-2; C3H3O2-5, O;
- equation: C4H6-5 + H (+M) <=> C2H3 + C2H4-1 (+M) # Reaction 820
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.93, -0.4887, -0.1648, -0.02055]
- [4.533, 0.2848, 0.08483, -6.548e-03]
- [0.3827, 0.08513, 0.02964, 0.01512]
- [-9.327e-03, 0.08613, 0.01755, 2.797e-03]
- [-0.04944, 0.04633, 0.01883, -1.47e-03]
- [-0.0325, -5.478e-03, 9.432e-03, 1.618e-03]
note: |-
Reaction index: Chemkin #820; RMG #820
PDep reaction: PDepNetwork #762
Flux pairs: C4H6-5, C2H4-1; H, C2H3;
- equation: C4H6-5 + H (+M) <=> C3H5-3 + CH2-1 (+M) # Reaction 821
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-9.672, -0.0812, -0.04405, -0.01642]
- [21.34, 0.0523, 0.02648, 8.422e-03]
- [-0.147, 0.01282, 7.277e-03, 2.882e-03]
- [-0.06136, 8.737e-03, 5.767e-03, 2.91e-03]
- [-0.02137, 5.001e-03, 3.097e-03, 1.497e-03]
- [-7.781e-03, 2.366e-04, 3.986e-05, -2.808e-05]
note: |-
Reaction index: Chemkin #821; RMG #821
PDep reaction: PDepNetwork #762
Flux pairs: C4H6-5, C3H5-3; H, CH2-1;
- equation: C2H + C2H2-1 (+M) <=> C4H3-3 (+M) # Reaction 822
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.48, -0.3182, -0.1267, -0.02021]
- [0.6647, 0.3391, 0.1194, 7.924e-03]
- [0.1608, 0.01094, 0.02088, 0.01368]
- [0.03108, -0.03076, -0.0113, 2.03e-04]
- [6.177e-03, -0.01402, -8.466e-03, -3.169e-03]
- [3.51e-03, 2.21e-05, -1.227e-03, -1.344e-03]
note: |-
Reaction index: Chemkin #822; RMG #822
PDep reaction: PDepNetwork #1214
Flux pairs: C2H, C4H3-3; C2H2-1, C4H3-3;
- equation: C4H3-3 + CH3 <=> C4H2-1 + CH4 # Reaction 823
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #823; RMG #823
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C4H3-3, C4H2-1;
Estimated using template [C_methyl;Cds/H2_d_Rrad] for rate rule [C_methyl;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H3-3 + C2H <=> C4H2-1 + C2H2-1 # Reaction 824
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #824; RMG #824
Template reaction: Disproportionation
Flux pairs: C2H, C4H2-1; C4H3-3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C4H3-3 + CH2-1 <=> C4H2-1 + CH3 # Reaction 825
rate-constant: {A: 3.4e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #825; RMG #825
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C4H3-3, C4H2-1;
Estimated using template [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [CH2_triplet;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H3-3 + H <=> C4H2-1 + H2 # Reaction 826
rate-constant: {A: 6.788225e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #826; RMG #826
Template reaction: Disproportionation
Flux pairs: H, H2; C4H3-3, C4H2-1;
Estimated using template [H_rad;Cds/H2_d_Rrad] for rate rule [H_rad;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H3-3 + O <=> C4H2-1 + HO # Reaction 827
rate-constant: {A: 3.4e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #827; RMG #827
Template reaction: Disproportionation
Flux pairs: O, HO; C4H3-3, C4H2-1;
Estimated using template [O_atom_triplet;Cds/H2_d_Rrad] for rate rule [O_atom_triplet;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H3-3 + HO <=> C4H2-1 + H2O # Reaction 828
rate-constant: {A: 3.394113e+06, b: 2.0, Ea: -1.19}
note: |-
Reaction index: Chemkin #828; RMG #828
Template reaction: Disproportionation
Flux pairs: HO, H2O; C4H3-3, C4H2-1;
Estimated using template [O_pri_rad;Cds/H2_d_Rrad] for rate rule [O_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H3-3 + C2H3 <=> C4H2-1 + C2H4-1 # Reaction 829
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #829; RMG #829
Template reaction: Disproportionation
Flux pairs: C2H3, C4H2-1; C4H3-3, C2H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C4H3-3 + C2HO <=> C4H2-1 + C2H2O-1 # Reaction 830
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #830; RMG #830
Template reaction: Disproportionation
Flux pairs: C2HO, C4H2-1; C4H3-3, C2H2O-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C4H2-1 + H (+M) <=> C4H3-3 (+M) # Reaction 831
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.87, 0.2371, -0.03382, 4.731e-04]
- [0.5776, 0.4134, -0.0514, -1.527e-03]
- [-0.2212, 0.275, -0.01923, -4.763e-03]
- [-0.167, 0.1363, 4.186e-03, -4.432e-03]
- [-0.08601, 0.04362, 0.01086, -1.565e-03]
- [-0.03095, 3.594e-04, 7.427e-03, 8.083e-04]
note: |-
Reaction index: Chemkin #831; RMG #831
PDep reaction: PDepNetwork #1346
Flux pairs: C4H2-1, C4H3-3; H, C4H3-3;
- equation: C4H2-1 + H (+M) <=> C4H3-3 (+M) # Reaction 832
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.88, 0.2362, -0.03384, 3.459e-04]
- [0.5885, 0.4135, -0.05192, -1.677e-03]
- [-0.2142, 0.2777, -0.02025, -4.825e-03]
- [-0.1631, 0.1396, 3.583e-03, -4.593e-03]
- [-0.08365, 0.04552, 0.011, -1.77e-03]
- [-0.02936, 8.57e-04, 7.833e-03, 7.376e-04]
note: |-
Reaction index: Chemkin #832; RMG #832
PDep reaction: PDepNetwork #1345
Flux pairs: C4H2-1, C4H3-3; H, C4H3-3;
- equation: C4H7-2 + CH3 <=> C4H6-5 + CH4 # Reaction 833
rate-constant: {A: 9.927235e+12, b: -0.34, Ea: 0.0}
note: |-
Reaction index: Chemkin #833; RMG #833
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C4H7-2, C4H6-5;
Estimated using average of templates [Cs_rad;Cmethyl_Csrad/H/Cd] + [C_methyl;Cmethyl_Csrad] for rate rule [C_methyl;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + C2H <=> C4H6-5 + C2H2-1 # Reaction 834
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #834; RMG #834
Template reaction: Disproportionation
Flux pairs: C2H, C4H6-5; C4H7-2, C2H2-1;
Estimated using template [Ct_rad/Ct;Cmethyl_Csrad] for rate rule [Ct_rad/Ct;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + CH2-1 <=> C4H6-5 + CH3 # Reaction 835
rate-constant: {A: 9.03e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #835; RMG #835
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C4H7-2, C4H6-5;
Estimated using template [CH2_triplet;Cmethyl_Csrad] for rate rule [CH2_triplet;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + H <=> C4H6-5 + H2 # Reaction 836
rate-constant: {A: 1.274559e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #836; RMG #836
Template reaction: Disproportionation
Flux pairs: H, H2; C4H7-2, C4H6-5;
Estimated using average of templates [Y_rad;Cmethyl_Csrad/H/Cd] + [H_rad;Cmethyl_Csrad] for rate rule [H_rad;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + HO <=> C4H6-5 + H2O # Reaction 837
rate-constant: {A: 7.23e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #837; RMG #837
Template reaction: Disproportionation
Flux pairs: HO, H2O; C4H7-2, C4H6-5;
Estimated using template [O_pri_rad;Cmethyl_Csrad] for rate rule [O_pri_rad;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + CHO <=> C4H6-5 + CH2O # Reaction 838
rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #838; RMG #838
Template reaction: Disproportionation
Flux pairs: CHO, C4H6-5; C4H7-2, CH2O;
Estimated using template [Y_rad;Cmethyl_Csrad/H/Cd] for rate rule [CO_pri_rad;Cmethyl_Csrad/H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + C2H3 <=> C4H6-5 + C2H4-1 # Reaction 839
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #839; RMG #839
Template reaction: Disproportionation
Flux pairs: C2H3, C4H6-5; C4H7-2, C2H4-1;
Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + C2H5 <=> C4H6-5 + C2H6 # Reaction 840
rate-constant: {A: 6.9e+13, b: -0.35, Ea: 0.0}
note: |-
Reaction index: Chemkin #840; RMG #840
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C4H7-2, C4H6-5;
Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + C3H3-1 <=> C3H4-1 + C4H6-5 # Reaction 841
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #841; RMG #841
Template reaction: Disproportionation
Flux pairs: C3H3-1, C4H6-5; C4H7-2, C3H4-1;
Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + CH3 <=> C4H6-1 + CH4 # Reaction 842
rate-constant: {A: 3.01e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #842; RMG #842
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C4H7-2, C4H6-1;
Exact match found for rate rule [C_methyl;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C4H7-2 + CH2-1 <=> C4H6-1 + CH3 # Reaction 843
rate-constant: {A: 6.355822e+10, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #843; RMG #843
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C4H7-2, C4H6-1;
Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cdpri_Csrad] + [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H7-2 + H <=> C4H6-1 + H2 # Reaction 844
rate-constant: {A: 3.620081e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #844; RMG #844
Template reaction: Disproportionation
Flux pairs: H, H2; C4H7-2, C4H6-1;
Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C4H7-2 + HO <=> C4H6-1 + H2O # Reaction 845
rate-constant: {A: 6.03e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #845; RMG #845
Template reaction: Disproportionation
Flux pairs: HO, H2O; C4H7-2, C4H6-1;
Exact match found for rate rule [O_pri_rad;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C4H7-2 + CHO <=> C4H6-1 + CH2O # Reaction 846
rate-constant: {A: 2.559755e+13, b: 0.0, Ea: 3.0}
note: |-
Reaction index: Chemkin #846; RMG #846
Template reaction: Disproportionation
Flux pairs: CHO, C4H6-1; C4H7-2, CH2O;
Estimated using average of templates [Y_rad;Cdpri_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H7-2 + C2H3 <=> C4H6-1 + C2H4-1 # Reaction 847
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #847; RMG #847
Template reaction: Disproportionation
Flux pairs: C2H3, C4H6-1; C4H7-2, C2H4-1;
Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C4H7-2 + C2H5 <=> C4H6-1 + C2H6 # Reaction 848
rate-constant: {A: 9.64e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #848; RMG #848
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C4H7-2, C4H6-1;
Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C4H7-2 + C3H5-3 <=> C4H6-5 + C3H6-1 # Reaction 849
rate-constant: {A: 1.374e+14, b: -0.35, Ea: -0.13}
note: |-
Reaction index: Chemkin #849; RMG #849
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C4H7-2, C4H6-5;
Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C4H7-2 + C3H5-2 <=> C4H6-5 + C3H6-1 # Reaction 850
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #850; RMG #850
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C4H7-2, C4H6-5;
Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad/H/Cd]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + C3H5-1 <=> C4H6-5 + C3H6-1 # Reaction 851
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #851; RMG #851
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H6-1; C4H7-2, C4H6-5;
Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + C2H <=> C4H6-1 + C2H2-1 # Reaction 852
rate-constant: {A: 4.777219e+12, b: 0.0, Ea: 3.0}
note: |-
Reaction index: Chemkin #852; RMG #852
Template reaction: Disproportionation
Flux pairs: C2H, C4H6-1; C4H7-2, C2H2-1;
Estimated using average of templates [Y_rad;Cdpri_Csrad] + [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H6-5 + H (+M) <=> C4H7-2 (+M) # Reaction 853
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.97, 0.2698, -0.02911, -4.573e-04]
- [0.1014, 0.4814, -0.04616, -2.096e-03]
- [-0.2976, 0.3376, -0.01904, -4.044e-03]
- [-0.2431, 0.1758, 5.02e-03, -4.179e-03]
- [-0.1292, 0.05387, 0.01455, -2.026e-03]
- [-0.04412, -8.172e-03, 0.01115, 6.648e-04]
note: |-
Reaction index: Chemkin #853; RMG #853
PDep reaction: PDepNetwork #763
Flux pairs: C4H6-5, C4H7-2; H, C4H7-2;
- equation: C3H4-1 + CH3 (+M) <=> C4H7-2 (+M) # Reaction 854
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [3.425, -0.7504, -0.08117, 7.902e-03]
- [6.751, 0.7871, 0.02872, -0.01882]
- [0.1486, 0.09562, 0.06881, 1.735e-03]
- [-0.01475, -0.1009, 6.447e-03, 0.01142]
- [8.731e-03, -0.05553, -0.02066, 1.826e-03]
- [0.02282, 1.834e-03, -9.804e-03, -3.656e-03]
note: |-
Reaction index: Chemkin #854; RMG #854
PDep reaction: PDepNetwork #123
Flux pairs: C3H4-1, C4H7-2; CH3, C4H7-2;
- equation: C4H7-2 + C3H3-1 <=> C3H4-1 + C4H6-1 # Reaction 855
rate-constant: {A: 2.850705e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #855; RMG #855
Template reaction: Disproportionation
Flux pairs: C3H3-1, C4H6-1; C4H7-2, C3H4-1;
Estimated using template [C_pri_rad;Cdpri_Csrad] for rate rule [C_rad/H2/Ct;Cdpri_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C4H7-2 + C3H3-1 <=> C4H6-5 + C3H4-3 # Reaction 856
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #856; RMG #856
Template reaction: Disproportionation
Flux pairs: C3H3-1, C4H6-5; C4H7-2, C3H4-3;
Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + C3H3-1 <=> C4H6-1 + C3H4-3 # Reaction 857
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #857; RMG #857
Template reaction: Disproportionation
Flux pairs: C3H3-1, C4H6-1; C4H7-2, C3H4-3;
Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C4H7-2 + C2HO <=> C4H6-5 + C2H2O-1 # Reaction 858
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #858; RMG #858
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C4H7-2, C4H6-5;
Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + O2 <=> C4H6-5 + HO2 # Reaction 859
rate-constant: {A: 4.338e+13, b: 0.0, Ea: 22.0}
note: |-
Reaction index: Chemkin #859; RMG #859
Template reaction: Disproportionation
Flux pairs: O2, HO2; C4H7-2, C4H6-5;
Exact match found for rate rule [O2b;Cmethyl_Csrad/H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C4H7-2 + C2H3O-2 <=> C4H6-5 + C2H4O-1 # Reaction 860
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #860; RMG #860
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C4H6-5; C4H7-2, C2H4O-1;
Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + C2H3O-1 <=> C4H6-5 + C2H4O-1 # Reaction 861
rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #861; RMG #861
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C4H6-5; C4H7-2, C2H4O-1;
Estimated using template [Y_rad;Cmethyl_Csrad/H/Cd] for rate rule [CO_rad/NonDe;Cmethyl_Csrad/H/Cd]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + O2 (+M) <=> C4H6-5 + HO2 (+M) # Reaction 862
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.549, -0.5419, -0.1144, -2.747e-03]
- [3.475, 0.6071, 0.07348, -0.02068]
- [0.2689, -0.05494, 0.04483, 0.01582]
- [0.1148, -0.03308, -9.666e-03, 6.432e-03]
- [0.04555, 0.01346, -6.236e-04, -1.502e-03]
- [0.01294, 8.532e-03, 2.441e-03, -1.768e-04]
note: |-
Reaction index: Chemkin #862; RMG #862
PDep reaction: PDepNetwork #2048
Flux pairs: C4H7-2, C4H6-5; O2, HO2;
- equation: C4H6-5 + CH3 (+M) <=> C4H7-2 + CH2-2 (+M) # Reaction 863
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-16.37, -0.3389, -0.1312, -0.01927]
- [24.55, 0.3692, 0.1216, 2.534e-03]
- [-0.121, -0.01277, 0.01702, 0.01588]
- [-0.04863, -0.03792, -0.01463, 2.178e-04]
- [-8.689e-03, 9.869e-04, -3.656e-03, -3.204e-03]
- [-6.233e-04, 0.01091, 4.747e-03, 4.976e-04]
note: |-
Reaction index: Chemkin #863; RMG #863
PDep reaction: PDepNetwork #455
Flux pairs: C4H6-5, C4H7-2; CH3, CH2-2;
- equation: C4H7-2 + C3H5-3 <=> C4H6-1 + C3H6-1 # Reaction 864
rate-constant: {A: 1.686e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #864; RMG #864
Template reaction: Disproportionation
Flux pairs: C3H5-3, C4H6-1; C4H7-2, C3H6-1;
Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-2 + C3H5-2 <=> C4H6-1 + C3H6-1 # Reaction 865
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #865; RMG #865
Template reaction: Disproportionation
Flux pairs: C3H5-2, C4H6-1; C4H7-2, C3H6-1;
Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H7-2 + C3H5-1 <=> C4H6-1 + C3H6-1 # Reaction 866
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #866; RMG #866
Template reaction: Disproportionation
Flux pairs: C3H5-1, C4H6-1; C4H7-2, C3H6-1;
Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C4H7-2 + C2HO <=> C4H6-1 + C2H2O-1 # Reaction 867
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #867; RMG #867
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C4H7-2, C4H6-1;
Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C4H6-5 + H (+M) <=> C4H7-2 (+M) # Reaction 868
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.98, 0.2695, -0.03004, -5.329e-04]
- [0.113, 0.481, -0.04778, -2.258e-03]
- [-0.2882, 0.3374, -0.02002, -4.227e-03]
- [-0.2362, 0.1756, 4.773e-03, -4.363e-03]
- [-0.1247, 0.05353, 0.01483, -2.159e-03]
- [-0.04147, -8.547e-03, 0.0116, 6.208e-04]
note: |-
Reaction index: Chemkin #868; RMG #868
PDep reaction: PDepNetwork #762
Flux pairs: C4H6-5, C4H7-2; H, C4H7-2;
- equation: C4H6-1 + H (+M) <=> C4H7-2 (+M) # Reaction 869
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.6, 0.2134, -0.02415, -3.616e-04]
- [1.488, 0.3909, -0.04114, -1.374e-03]
- [-0.2132, 0.2977, -0.02372, -2.623e-03]
- [-0.2144, 0.1821, -5.147e-03, -3.095e-03]
- [-0.1365, 0.08032, 6.86e-03, -2.114e-03]
- [-0.063, 0.01384, 0.01023, -3.062e-04]
note: |-
Reaction index: Chemkin #869; RMG #869
PDep reaction: PDepNetwork #3705
Flux pairs: C4H6-1, C4H7-2; H, C4H7-2;
- equation: C4H7-2 (+M) <=> C3H5-3 + CH2-2 (+M) # Reaction 870
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-30.23, 1.327, -0.08726, -0.02701]
- [34.96, 0.1627, 0.07789, 0.02054]
- [-0.5602, 0.02423, 0.01507, 6.861e-03]
- [-0.1664, -0.01742, -7.467e-03, -1.124e-03]
- [-4.727e-03, -0.01206, -6.637e-03, -2.419e-03]
- [0.02707, -1.621e-03, -1.433e-03, -9.624e-04]
note: |-
Reaction index: Chemkin #870; RMG #870
PDep reaction: PDepNetwork #1896
Flux pairs: C4H7-2, C3H5-3; C4H7-2, CH2-2;
- equation: C4H7-2 (+M) <=> C3H5-1 + CH2-1 (+M) # Reaction 871
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-39.01, 1.46, -0.02343, -0.01017]
- [43.34, 0.03876, 0.02253, 9.539e-03]
- [-0.449, 3.47e-03, 2.225e-03, 1.131e-03]
- [-0.1182, -4.837e-03, -2.788e-03, -1.158e-03]
- [0.01345, -2.482e-03, -1.509e-03, -6.984e-04]
- [0.02993, -1.132e-04, -9.981e-05, -7.383e-05]
note: |-
Reaction index: Chemkin #871; RMG #871
PDep reaction: PDepNetwork #1896
Flux pairs: C4H7-2, C3H5-1; C4H7-2, CH2-1;
- equation: H + C4H4-1 <=> C4H3-3 + H2 # Reaction 872
rate-constant: {A: 2.092e+06, b: 2.211, Ea: 7.181}
note: |-
Reaction index: Chemkin #872; RMG #872
Template reaction: H_Abstraction
Flux pairs: C4H4-1, C4H3-3; H, H2;
Matched reaction 250 C4H4 + H <=> H2 + C4H3 in H_Abstraction/training
This reaction matched rate rule [H2;Cd_rad/Ct]
family: H_Abstraction
- equation: HO + C4H4-1 <=> C4H3-3 + H2O # Reaction 873
rate-constant: {A: 3202.561, b: 2.667, Ea: 4.6}
note: |-
Reaction index: Chemkin #873; RMG #873
Template reaction: H_Abstraction
Flux pairs: C4H4-1, C4H3-3; HO, H2O;
Estimated using average of templates [Cd_sec;O_pri_rad] + [Cd/H/Ct;Y_rad] for rate rule [Cd/H/Ct;O_pri_rad]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C2H + C2H2-1 (+M) <=> C4H3-1 (+M) # Reaction 874
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.69, 1.143, -0.1414, -0.02213]
- [-0.9137, 0.3278, 0.1084, 1.871e-03]
- [-0.3416, 0.02704, 0.02593, 0.01282]
- [-0.08611, -0.02282, -6.123e-03, 2.267e-03]
- [2.737e-03, -0.01532, -7.771e-03, -1.926e-03]
- [0.01451, -2.731e-03, -2.409e-03, -1.419e-03]
note: |-
Reaction index: Chemkin #874; RMG #874
PDep reaction: PDepNetwork #1214
Flux pairs: C2H, C4H3-1; C2H2-1, C4H3-1;
- equation: C4H3-1 + CH3 <=> C4H2-1 + CH4 # Reaction 875
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #875; RMG #875
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C4H3-1, C4H2-1;
Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H3-1 + C2H <=> C4H2-1 + C2H2-1 # Reaction 876
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #876; RMG #876
Template reaction: Disproportionation
Flux pairs: C2H, C4H2-1; C4H3-1, C2H2-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H3-1 + CH2-1 <=> C4H2-1 + CH3 # Reaction 877
rate-constant: {A: 1.7e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #877; RMG #877
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C4H3-1, C4H2-1;
Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C4H3-1 + H <=> C4H2-1 + H2 # Reaction 878
rate-constant: {A: 3.394113e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #878; RMG #878
Template reaction: Disproportionation
Flux pairs: H, H2; C4H3-1, C4H2-1;
Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H3-1 + O <=> C4H2-1 + HO # Reaction 879
rate-constant: {A: 1.7e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #879; RMG #879
Template reaction: Disproportionation
Flux pairs: O, HO; C4H3-1, C4H2-1;
Estimated using template [O_atom_triplet;CH_d_Rrad] for rate rule [O_atom_triplet;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H3-1 + HO <=> C4H2-1 + H2O # Reaction 880
rate-constant: {A: 1.697056e+06, b: 2.0, Ea: -1.19}
note: |-
Reaction index: Chemkin #880; RMG #880
Template reaction: Disproportionation
Flux pairs: HO, H2O; C4H3-1, C4H2-1;
Estimated using template [O_pri_rad;CH_d_Rrad] for rate rule [O_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H3-1 + C2H3 <=> C4H2-1 + C2H4-1 # Reaction 881
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #881; RMG #881
Template reaction: Disproportionation
Flux pairs: C2H3, C4H2-1; C4H3-1, C2H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H3-1 + C2HO <=> C4H2-1 + C2H2O-1 # Reaction 882
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #882; RMG #882
Template reaction: Disproportionation
Flux pairs: C2HO, C4H2-1; C4H3-1, C2H2O-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H2-1 + H (+M) <=> C4H3-1 (+M) # Reaction 883
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.014, -0.985, -0.06873, 4.85e-03]
- [5.135, 0.7084, -0.03567, -0.01248]
- [0.4071, 0.2714, 0.04128, -0.01125]
- [0.04532, 0.03011, 0.03748, 1.817e-03]
- [-0.01477, -0.03792, 0.01035, 5.928e-03]
- [-0.01316, -0.03389, -4.477e-03, 2.991e-03]
note: |-
Reaction index: Chemkin #883; RMG #883
PDep reaction: PDepNetwork #1346
Flux pairs: C4H2-1, C4H3-1; H, C4H3-1;
- equation: C4H2-1 + H (+M) <=> C4H3-1 (+M) # Reaction 884
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.17, 0.3298, -0.03816, 2.192e-04]
- [1.507, 0.5467, -0.04959, -3.268e-03]
- [-0.3407, 0.3092, -4.312e-03, -6.153e-03]
- [-0.1968, 0.105, 0.01791, -3.226e-03]
- [-0.06842, 3.104e-03, 0.01412, 9.09e-04]
- [-6.244e-03, -0.01945, 2.984e-03, 1.937e-03]
note: |-
Reaction index: Chemkin #884; RMG #884
PDep reaction: PDepNetwork #1345
Flux pairs: C4H2-1, C4H3-1; H, C4H3-1;
- equation: C4H3-1 (+M) <=> C4H3-3 (+M) # Reaction 885
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-4.509, 0.6254, -0.1051, 0.01135]
- [13.29, 0.6762, -4.702e-03, -0.02483]
- [-0.2423, 0.1888, 0.05775, -8.632e-03]
- [-0.09194, -0.011, 0.0294, 7.295e-03]
- [-1.51e-03, -0.0389, -1.149e-04, 6.512e-03]
- [0.02125, -0.0174, -7.549e-03, 9.353e-04]
note: |-
Reaction index: Chemkin #885; RMG #885
PDep reaction: PDepNetwork #1936
Flux pairs: C4H3-1, C4H3-3;
- equation: C4H4-1 (+M) <=> C2H3 + C2H (+M) # Reaction 886
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-39.76, 1.448, -0.02981, -0.01246]
- [43.92, 0.05535, 0.0315, 0.01276]
- [-0.6267, -5.077e-04, 2.476e-04, 5.826e-04]
- [-0.25, -3.158e-03, -1.849e-03, -7.888e-04]
- [-0.06753, -1.369e-03, -8.638e-04, -4.272e-04]
- [1.346e-03, -3.175e-04, -2.163e-04, -1.212e-04]
note: |-
Reaction index: Chemkin #886; RMG #886
PDep reaction: PDepNetwork #1935
Flux pairs: C4H4-1, C2H3; C4H4-1, C2H;
- equation: C4H4-1 (+M) <=> C4H3-3 + H (+M) # Reaction 887
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-25.63, 0.7424, -0.1306, 0.01404]
- [32.63, 0.6204, 0.04469, -0.0299]
- [-0.6889, 0.1659, 0.06413, -1.045e-03]
- [-0.3535, -1.263e-03, 0.02267, 9.273e-03]
- [-0.131, -0.03178, -2.811e-03, 4.89e-03]
- [-0.02686, -0.0212, -8.084e-03, 5.974e-05]
note: |-
Reaction index: Chemkin #887; RMG #887
PDep reaction: PDepNetwork #1935
Flux pairs: C4H4-1, C4H3-3; C4H4-1, H;
- equation: C4H4-1 (+M) <=> C4H3-1 + H (+M) # Reaction 888
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-31.34, 1.128, -0.1369, -0.01622]
- [35.98, 0.3749, 0.1188, 1.213e-03]
- [-0.6315, 0.03505, 0.03201, 0.01482]
- [-0.2791, -0.02427, -5.474e-03, 3.134e-03]
- [-0.08255, -0.01691, -8.638e-03, -2.158e-03]
- [-1.438e-03, -5.119e-03, -3.826e-03, -1.965e-03]
note: |-
Reaction index: Chemkin #888; RMG #888
PDep reaction: PDepNetwork #1935
Flux pairs: C4H4-1, C4H3-1; C4H4-1, H;
- equation: C2H3O-4 (+M) <=> C2H3O-2 (+M) # Reaction 889
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.02, 1.466, -0.01979, -8.586e-03]
- [-0.1387, 0.03056, 0.01772, 7.472e-03]
- [-0.1363, 3.852e-03, 2.383e-03, 1.141e-03]
- [-0.01899, -3.155e-03, -1.756e-03, -6.74e-04]
- [-7.079e-03, -4.377e-04, -2.847e-04, -1.47e-04]
- [-8.037e-03, 5.254e-04, 2.851e-04, 1.026e-04]
note: |-
Reaction index: Chemkin #889; RMG #889
PDep reaction: PDepNetwork #1937
Flux pairs: C2H3O-4, C2H3O-2;
- equation: C2H3 + C2H6 <=> C2H4-1 + C2H5 # Reaction 890
rate-constant: {A: 1.08e-03, b: 4.55, Ea: 3.5}
note: |-
Reaction index: Chemkin #890; RMG #890
Template reaction: H_Abstraction
Flux pairs: C2H6, C2H5; C2H3, C2H4-1;
Estimated using template [C/H3/Cs;Cd_Cd\H2_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H2_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 6.0
family: H_Abstraction
- equation: C2H + C2H2-1 (+M) <=> C4H3-4 (+M) # Reaction 891
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.61, -0.3363, -0.1333, -0.02093]
- [0.09628, 0.3369, 0.1155, 5.312e-03]
- [-0.1005, 0.02091, 0.02448, 0.01364]
- [-0.07281, -0.02655, -8.461e-03, 1.413e-03]
- [-0.03392, -0.01492, -8.253e-03, -2.58e-03]
- [-0.01394, -1.479e-03, -1.942e-03, -1.462e-03]
note: |-
Reaction index: Chemkin #891; RMG #891
PDep reaction: PDepNetwork #1214
Flux pairs: C2H, C4H3-4; C2H2-1, C4H3-4;
- equation: C4H2-1 + H (+M) <=> C4H3-4 (+M) # Reaction 892
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.691, 0.1872, -0.1188, -0.01559]
- [2.339, 0.8822, 0.05262, 0.0103]
- [-0.03146, 0.253, -0.01469, -2.857e-03]
- [-0.09639, 0.08198, 0.01454, -7.605e-03]
- [-0.07035, -0.01017, 0.01771, 1.938e-03]
- [-0.03862, -0.02739, 3.175e-03, 3.113e-03]
note: |-
Reaction index: Chemkin #892; RMG #892
PDep reaction: PDepNetwork #1345
Flux pairs: C4H2-1, C4H3-4; H, C4H3-4;
- equation: C4H3-4 (+M) <=> C4H3-1 (+M) # Reaction 893
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.251, 0.9204, -0.126, 5.56e-03]
- [4.118, 0.5379, 0.08638, -0.01751]
- [-0.3936, 0.06989, 0.04149, 6.399e-03]
- [-0.06299, -0.01987, -2.08e-04, 3.436e-03]
- [0.01107, -0.01126, -6.495e-03, -3.187e-05]
- [-0.059, -0.01071, 3.55e-04, 8.3e-05]
note: |-
Reaction index: Chemkin #893; RMG #893
PDep reaction: PDepNetwork #1946
Flux pairs: C4H3-4, C4H3-1;
- equation: C4H3-3 + CHO <=> CO + C4H4-1 # Reaction 894
rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #894; RMG #894
Template reaction: CO_Disproportionation
Flux pairs: C4H3-3, C4H4-1; CHO, CO;
Estimated using template [Cd_rad;HCO] for rate rule [Cd_rad/OneDe;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation
- equation: C4H3-1 + CHO <=> CO + C4H4-1 # Reaction 895
rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #895; RMG #895
Template reaction: CO_Disproportionation
Flux pairs: C4H3-1, C4H4-1; CHO, CO;
From training reaction 6 used for Cd_pri_rad;HCO
Exact match found for rate rule [Cd_pri_rad;HCO]
Euclidian distance = 0
family: CO_Disproportionation
- equation: C4H3-3 + CHO2-1 <=> CO2 + C4H4-1 # Reaction 896
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #896; RMG #896
Template reaction: Disproportionation
Flux pairs: C4H3-3, C4H4-1; CHO2-1, CO2;
Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/OneDe;O_COrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C4H3-1 + CHO2-1 <=> CO2 + C4H4-1 # Reaction 897
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #897; RMG #897
Template reaction: Disproportionation
Flux pairs: C4H3-1, C4H4-1; CHO2-1, CO2;
Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C4H3-3 + CHO2-2 <=> CO2 + C4H4-1 # Reaction 898
rate-constant: {A: 6.459636e+12, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #898; RMG #898
Template reaction: Disproportionation
Flux pairs: C4H3-3, C4H4-1; CHO2-2, CO2;
Estimated using template [Cd_rad;XH_s_Rrad] for rate rule [Cd_rad/OneDe;COpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H3-1 + CHO2-2 <=> CO2 + C4H4-1 # Reaction 899
rate-constant: {A: 6.459636e+12, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #899; RMG #899
Template reaction: Disproportionation
Flux pairs: C4H3-1, C4H4-1; CHO2-2, CO2;
Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: HO2 + CO2 (+M) <=> CHO3 + O (+M) # Reaction 900
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-11.73, -0.02285, -0.01375, -6.257e-03]
- [21.06, 7.471e-03, 4.442e-03, 1.972e-03]
- [0.1478, -6.286e-03, -3.715e-03, -1.629e-03]
- [0.06538, 6.336e-04, 3.571e-04, 1.415e-04]
- [0.0183, 3.096e-03, 1.843e-03, 8.212e-04]
- [7.837e-03, 3.034e-03, 1.805e-03, 8.023e-04]
note: |-
Reaction index: Chemkin #900; RMG #900
PDep reaction: PDepNetwork #11
Flux pairs: CO2, CHO3; HO2, O;
- equation: CHO3 (+M) <=> HO + CO2 (+M) # Reaction 901
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [9.759, 1.405, -0.03967, -8.062e-03]
- [0.375, 0.1105, 0.04493, 7.918e-03]
- [-0.2101, -8.823e-03, -2.626e-03, 5.058e-04]
- [-0.09525, -4.626e-03, -1.797e-03, -1.743e-04]
- [-1.412e-03, -3.852e-03, -1.465e-03, -3.06e-04]
- [0.02072, -1.281e-03, -6.341e-04, -2.582e-04]
note: |-
Reaction index: Chemkin #901; RMG #901
PDep reaction: PDepNetwork #1956
Flux pairs: CHO3, HO; CHO3, CO2;
- equation: CHO4 (+M) <=> CHO3 + O (+M) # Reaction 902
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-15.47, 1.478, -0.01309, -5.984e-03]
- [22.88, 5.114e-03, 3.049e-03, 1.361e-03]
- [-0.1602, -4.766e-03, -2.827e-03, -1.248e-03]
- [-0.08219, 2.5e-04, 1.398e-04, 5.4e-05]
- [-0.1052, 3.045e-03, 1.815e-03, 8.089e-04]
- [-0.08786, 3.258e-03, 1.94e-03, 8.636e-04]
note: |-
Reaction index: Chemkin #902; RMG #902
PDep reaction: PDepNetwork #68
Flux pairs: CHO4, CHO3; CHO4, O;
- equation: CHO3 (+M) <=> O + CHO2-1 (+M) # Reaction 903
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-45.96, 1.499, -3.129e-04, -1.477e-04]
- [47.34, 7.774e-05, 4.765e-05, 2.248e-05]
- [-0.1799, 9.969e-05, 6.11e-05, 2.882e-05]
- [-0.117, 7.68e-05, 4.707e-05, 2.22e-05]
- [-0.01519, -1.435e-05, -8.791e-06, -4.142e-06]
- [0.01431, -3.414e-05, -2.092e-05, -9.863e-06]
note: |-
Reaction index: Chemkin #903; RMG #903
PDep reaction: PDepNetwork #1956
Flux pairs: CHO3, O; CHO3, CHO2-1;
- equation: C4H7-2 + O2 <=> C4H6-1 + HO2 # Reaction 904
rate-constant: {A: 1.2044e+12, b: 0.0, Ea: 13.55}
note: |-
Reaction index: Chemkin #904; RMG #904
Template reaction: Disproportionation
Flux pairs: C4H7-2, C4H6-1; O2, HO2;
Exact match found for rate rule [O2b;Cdpri_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H3-1 + CHO <=> C4H2-1 + CH2O # Reaction 905
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #905; RMG #905
Template reaction: Disproportionation
Flux pairs: CHO, C4H2-1; C4H3-1, CH2O;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [CO_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H3-3 + CHO <=> C4H2-1 + CH2O # Reaction 906
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #906; RMG #906
Template reaction: Disproportionation
Flux pairs: CHO, C4H2-1; C4H3-3, CH2O;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [CO_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H5-2 + HO2 <=> C3H4-3 + H2O2 # Reaction 907
rate-constant: {A: 1.247681e+07, b: 2.018, Ea: -1.2}
note: |-
Reaction index: Chemkin #907; RMG #907
Template reaction: Disproportionation
Flux pairs: HO2, H2O2; C3H5-2, C3H4-3;
Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Cdrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-3 + HO2 <=> C3H4-3 + H2O2 # Reaction 908
rate-constant: {A: 5.007832e+09, b: 1.009, Ea: 2.4}
note: |-
Reaction index: Chemkin #908; RMG #908
Template reaction: Disproportionation
Flux pairs: HO2, H2O2; C3H5-3, C3H4-3;
Estimated using average of templates [O_rad;Cdpri_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H4-3 + C2H3O-2 <=> C3H3-1 + C2H4O-1 # Reaction 909
rate-constant: {A: 0.06081665, b: 4.34, Ea: 11.183}
note: |-
Reaction index: Chemkin #909; RMG #909
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; C2H3O-2, C2H4O-1;
Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H3-1 + C2H4O-1 <=> C3H4-3 + C2H3O-1 # Reaction 910
rate-constant: {A: 8.13e+10, b: 0.0, Ea: 3.68}
note: |-
Reaction index: Chemkin #910; RMG #910
Template reaction: H_Abstraction
Flux pairs: C3H3-1, C3H4-3; C2H4O-1, C2H3O-1;
Estimated using template [CO/H/NonDe;Cd_rad] for rate rule [CO/H/Cs;Cd_Cdd_rad/H]
Euclidian distance = 2.2360679775
family: H_Abstraction
- equation: C3H4-1 + C2H3O-2 <=> C3H3-1 + C2H4O-1 # Reaction 911
rate-constant: {A: 9.283464e-03, b: 4.34, Ea: 11.333}
note: |-
Reaction index: Chemkin #911; RMG #911
Template reaction: H_Abstraction
Flux pairs: C3H4-1, C3H3-1; C2H3O-2, C2H4O-1;
Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H3-1 + C2H4O-1 <=> C3H4-1 + C2H3O-1 # Reaction 912
rate-constant: {A: 3.8e+11, b: 0.0, Ea: 7.21}
note: |-
Reaction index: Chemkin #912; RMG #912
Template reaction: H_Abstraction
Flux pairs: C3H3-1, C3H4-1; C2H4O-1, C2H3O-1;
Estimated using template [CO/H/NonDe;C_pri_rad] for rate rule [CO/H/Cs;C_rad/H2/Ct]
Euclidian distance = 1.41421356237
family: H_Abstraction
- equation: C2H3O-1 + C2H3O-2 <=> C2H4O-2 + C2H2O-1 # Reaction 913
rate-constant: {A: 1.470052e+09, b: 1.397, Ea: -0.831}
note: |-
Reaction index: Chemkin #913; RMG #913
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H2O-1; C2H3O-1, C2H4O-2;
Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_COrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H3O-2 + C2H3O-2 <=> C2H4O-2 + C2H2O-1 # Reaction 914
rate-constant: {A: 1.246781e+10, b: 0.897, Ea: 2.467}
note: |-
Reaction index: Chemkin #914; RMG #914
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C2H2O-1; C2H3O-2, C2H4O-2;
Estimated using average of templates [O_rad;Cdpri_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cdpri_Orad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C3H3O-2 + C2HO <=> C3H2O-1 + C2H2O-2 # Reaction 915
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #915; RMG #915
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; C3H3O-2, C3H2O-1;
Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C2H3O-1 + C2HO <=> C2H2O-1 + C2H2O-2 # Reaction 916
rate-constant: {A: 1.470052e+09, b: 1.397, Ea: -0.831}
note: |-
Reaction index: Chemkin #916; RMG #916
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; C2H3O-1, C2H2O-1;
Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_COrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H3O-2 + C2HO <=> C2H2O-1 + C2H2O-2 # Reaction 917
rate-constant: {A: 1.246781e+10, b: 0.897, Ea: 2.467}
note: |-
Reaction index: Chemkin #917; RMG #917
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; C2H3O-2, C2H2O-1;
Estimated using average of templates [O_rad;Cdpri_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cdpri_Orad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C4H7-2 + O <=> C4H6-5 + HO # Reaction 918
rate-constant: {A: 9.03e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #918; RMG #918
Template reaction: Disproportionation
Flux pairs: O, HO; C4H7-2, C4H6-5;
Estimated using template [Y_1centerbirad;Cmethyl_Csrad] for rate rule [O_atom_triplet;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H2-1 + CH3 (+M) <=> C4H3-3 + CH2-2 (+M) # Reaction 919
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-15.75, -0.318, -0.125, -0.01988]
- [25.43, 0.3078, 0.09507, -3.748e-03]
- [-0.1489, -9.015e-03, 0.01823, 0.01635]
- [-0.08052, -0.01857, -6.776e-03, 1.562e-03]
- [-0.02975, 6.29e-03, 6.825e-04, -1.204e-03]
- [-0.0138, 8.837e-03, 3.97e-03, 5.507e-04]
note: |-
Reaction index: Chemkin #919; RMG #919
PDep reaction: PDepNetwork #1344
Flux pairs: C4H2-1, C4H3-3; CH3, CH2-2;
- equation: C3H3-1 + C2H2O-2 <=> C3H4-1 + C2HO # Reaction 920
rate-constant: {A: 6.5e-03, b: 4.245, Ea: 7.2}
note: |-
Reaction index: Chemkin #920; RMG #920
Template reaction: H_Abstraction
Flux pairs: C2H2O-2, C2HO; C3H3-1, C3H4-1;
Estimated using template [O/H/OneDe;C_rad/H2/Ct] for rate rule [O/H/OneDeC;C_rad/H2/Ct]
Euclidian distance = 1.0
family: H_Abstraction
- equation: C4H7-1 + CH3 <=> C4H6-5 + CH4 # Reaction 921
rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0}
note: |-
Reaction index: Chemkin #921; RMG #921
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C4H7-1, C4H6-5;
Estimated using template [C_methyl;Cpri_Rrad] for rate rule [C_methyl;C/H2/Cd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-1 + C2H <=> C4H6-5 + C2H2-1 # Reaction 922
rate-constant: {A: 1.206e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #922; RMG #922
Template reaction: Disproportionation
Flux pairs: C2H, C4H6-5; C4H7-1, C2H2-1;
Estimated using template [Ct_rad/Ct;Cpri_Rrad] for rate rule [Ct_rad/Ct;C/H2/Cd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-1 + CH2-1 <=> C4H6-5 + CH3 # Reaction 923
rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #923; RMG #923
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C4H7-1, C4H6-5;
Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [CH2_triplet;C/H2/Cd_Csrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-1 + H <=> C4H6-5 + H2 # Reaction 924
rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #924; RMG #924
Template reaction: Disproportionation
Flux pairs: H, H2; C4H7-1, C4H6-5;
Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [H_rad;C/H2/Cd_Csrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-1 + HO <=> C4H6-5 + H2O # Reaction 925
rate-constant: {A: 4.82e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #925; RMG #925
Template reaction: Disproportionation
Flux pairs: HO, H2O; C4H7-1, C4H6-5;
Estimated using template [O_pri_rad;Cpri_Rrad] for rate rule [O_pri_rad;C/H2/Cd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-1 + CHO <=> C4H6-5 + CH2O # Reaction 926
rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #926; RMG #926
Template reaction: Disproportionation
Flux pairs: CHO, C4H6-5; C4H7-1, CH2O;
Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [CO_pri_rad;C/H2/Cd_Csrad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-1 + C2H3 <=> C4H6-5 + C2H4-1 # Reaction 927
rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #927; RMG #927
Template reaction: Disproportionation
Flux pairs: C2H3, C4H6-5; C4H7-1, C2H4-1;
Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/Cd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-1 + C2H5 <=> C4H6-5 + C2H6 # Reaction 928
rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #928; RMG #928
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C4H7-1, C4H6-5;
Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Cd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-1 + C3H3-1 <=> C3H4-1 + C4H6-5 # Reaction 929
rate-constant: {A: 2.008897e+12, b: 0.0, Ea: -0.043}
note: |-
Reaction index: Chemkin #929; RMG #929
Template reaction: Disproportionation
Flux pairs: C3H3-1, C4H6-5; C4H7-1, C3H4-1;
Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Ct;C/H2/Cd_Csrad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-3 + CH2O (+M) <=> C4H7-1 + O (+M) # Reaction 930
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-40.46, -1.002e-08, -6.143e-09, -2.901e-09]
- [44.96, 1.274e-09, 7.814e-10, 3.69e-10]
- [0.1477, 4.31e-09, 2.643e-09, 1.248e-09]
- [0.06188, 3.261e-09, 2.0e-09, 9.444e-10]
- [0.02601, -6.071e-10, -3.724e-10, -1.758e-10]
- [4.08e-03, -1.148e-09, -7.042e-10, -3.325e-10]
note: |-
Reaction index: Chemkin #930; RMG #930
PDep reaction: PDepNetwork #543
Flux pairs: C3H5-3, C4H7-1; CH2O, O;
- equation: C3H5-3 + C4H7-1 <=> C4H6-5 + C3H6-1 # Reaction 931
rate-constant: {A: 5.8e+12, b: 0.0, Ea: -0.13}
note: |-
Reaction index: Chemkin #931; RMG #931
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H6-1; C4H7-1, C4H6-5;
Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/Cd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation
- equation: C3H5-2 + C4H7-1 <=> C4H6-5 + C3H6-1 # Reaction 932
rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #932; RMG #932
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H6-1; C4H7-1, C4H6-5;
Estimated using template [Cd_rad;Cpri_Rrad] for rate rule [Cd_rad/NonDeC;C/H2/Cd_Csrad]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-1 + C4H7-1 <=> C4H6-5 + C3H6-1 # Reaction 933
rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #933; RMG #933
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H6-1; C4H7-1, C4H6-5;
Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/Cd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H6-5 + H (+M) <=> C4H7-1 (+M) # Reaction 934
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [9.803, -1.077, -0.03564, -4.912e-04]
- [3.641, 0.7001, -0.04251, -3.97e-03]
- [0.4367, 0.3785, 0.01032, -6.609e-03]
- [-0.1586, 0.09021, 0.03611, -2.904e-03]
- [-0.1269, -0.04953, 0.02511, 2.852e-03]
- [-0.03053, -0.06356, 2.37e-03, 4.357e-03]
note: |-
Reaction index: Chemkin #934; RMG #934
PDep reaction: PDepNetwork #763
Flux pairs: C4H6-5, C4H7-1; H, C4H7-1;
- equation: C4H7-1 + C3H3-1 <=> C4H6-5 + C3H4-3 # Reaction 935
rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #935; RMG #935
Template reaction: Disproportionation
Flux pairs: C3H3-1, C4H6-5; C4H7-1, C3H4-3;
Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/Cd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-1 + C2HO <=> C4H6-5 + C2H2O-1 # Reaction 936
rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #936; RMG #936
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C4H7-1, C4H6-5;
Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/Cd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-1 + O2 <=> C4H6-5 + HO2 # Reaction 937
rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #937; RMG #937
Template reaction: Disproportionation
Flux pairs: O2, HO2; C4H7-1, C4H6-5;
Estimated using template [O2b;C/H2/De_Csrad] for rate rule [O2b;C/H2/Cd_Csrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation
- equation: C4H7-1 + C2H3O-2 <=> C4H6-5 + C2H4O-1 # Reaction 938
rate-constant: {A: 2.008897e+12, b: 0.0, Ea: -0.043}
note: |-
Reaction index: Chemkin #938; RMG #938
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C4H6-5; C4H7-1, C2H4O-1;
Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/CO;C/H2/Cd_Csrad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-1 + C2H3O-1 <=> C4H6-5 + C2H4O-1 # Reaction 939
rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #939; RMG #939
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C4H6-5; C4H7-1, C2H4O-1;
Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [CO_rad/NonDe;C/H2/Cd_Csrad]
Euclidian distance = 4.12310562562
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H6-5 + HO2 (+M) <=> C4H7-1 + O2 (+M) # Reaction 940
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [1.679, -0.8044, -0.1716, 0.01638]
- [8.661, 0.3992, 0.04306, -0.02939]
- [0.2231, 0.2361, 0.03924, -0.0128]
- [-0.02575, 0.1184, 0.02478, -2.392e-03]
- [-0.05495, 0.01293, 0.01855, 4.725e-03]
- [-0.08517, -0.02115, 8.794e-03, 5.542e-03]
note: |-
Reaction index: Chemkin #940; RMG #940
PDep reaction: PDepNetwork #1170
Flux pairs: C4H6-5, C4H7-1; HO2, O2;
- equation: C4H6-5 + H (+M) <=> C4H7-1 (+M) # Reaction 941
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.36, 0.9092, -0.1852, -0.01253]
- [1.036, 0.2569, 0.06698, -0.01538]
- [-0.08504, 0.07608, 0.03592, 0.01052]
- [-0.1897, 0.1019, 0.01756, 3.499e-03]
- [-0.1772, 0.08213, 0.01422, -2.927e-04]
- [-0.1055, 0.0271, 0.01161, 5.715e-04]
note: |-
Reaction index: Chemkin #941; RMG #941
PDep reaction: PDepNetwork #762
Flux pairs: C4H6-5, C4H7-1; H, C4H7-1;
- equation: C4H7-1 (+M) <=> C4H7-2 (+M) # Reaction 942
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [0.09722, 0.8861, -0.1919, -6.263e-03]
- [9.321, 0.3187, 0.05839, -0.02081]
- [-0.07489, 0.08944, 0.04581, 6.727e-03]
- [-0.1729, 0.08515, 0.02827, 2.092e-03]
- [-0.1572, 0.06319, 0.01926, 2.008e-04]
- [-0.09247, 0.02054, 9.949e-03, 2.327e-03]
note: |-
Reaction index: Chemkin #942; RMG #942
PDep reaction: PDepNetwork #2073
Flux pairs: C4H7-1, C4H7-2;
- equation: C4H7-1 + O <=> C4H6-5 + HO # Reaction 943
rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #943; RMG #943
Template reaction: Disproportionation
Flux pairs: O, HO; C4H7-1, C4H6-5;
Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [O_atom_triplet;C/H2/Cd_Csrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C2H3 + C2H4-1 (+M) <=> C4H7-1 (+M) # Reaction 944
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.2, 0.3217, -0.03751, -1.438e-03]
- [1.023, 0.5569, -0.05517, -4.796e-03]
- [-0.1859, 0.3545, -0.01387, -7.138e-03]
- [-0.1611, 0.1504, 0.01658, -5.632e-03]
- [-0.06664, 0.02337, 0.02205, -1.288e-03]
- [-9.374e-03, -0.02038, 0.01155, 1.977e-03]
note: |-
Reaction index: Chemkin #944; RMG #944
PDep reaction: PDepNetwork #772
Flux pairs: C2H3, C4H7-1; C2H4-1, C4H7-1;
- equation: C4H7-1 (+M) <=> C3H5-3 + CH2-1 (+M) # Reaction 945
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-23.51, 1.435, -0.03763, -0.01586]
- [30.49, 0.0333, 0.01888, 7.576e-03]
- [-0.264, 4.245e-03, 2.774e-03, 1.443e-03]
- [-0.2404, 0.01249, 7.06e-03, 2.82e-03]
- [-0.1727, 0.01006, 5.717e-03, 2.305e-03]
- [-0.0794, 2.268e-03, 1.352e-03, 6.038e-04]
note: |-
Reaction index: Chemkin #945; RMG #945
PDep reaction: PDepNetwork #2073
Flux pairs: C4H7-1, C3H5-3; C4H7-1, CH2-1;
- equation: C4H6-5 + H (+M) <=> C4H7-4 (+M) # Reaction 946
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.62, -0.5772, -0.1823, -0.01314]
- [1.424, 0.2711, 0.07093, -0.01502]
- [-0.05507, 0.08077, 0.0367, 0.01129]
- [-0.09851, 0.1011, 0.01759, 3.785e-03]
- [-0.07709, 0.07754, 0.01453, -3.33e-04]
- [-0.05719, 0.02086, 0.01158, 7.213e-04]
note: |-
Reaction index: Chemkin #946; RMG #946
PDep reaction: PDepNetwork #762
Flux pairs: C4H6-5, C4H7-4; H, C4H7-4;
- equation: C4H7-4 (+M) <=> C4H7-1 (+M) # Reaction 947
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [9.299, 1.225, -0.1163, -0.0246]
- [0.8788, 0.231, 0.08388, 7.72e-03]
- [-0.2061, 0.02474, 0.01814, 8.471e-03]
- [-0.1192, 0.01364, 7.596e-03, 3.203e-03]
- [-0.04779, -1.985e-03, 9.156e-04, 1.397e-03]
- [4.44e-03, -9.246e-03, -3.652e-03, -4.877e-04]
note: |-
Reaction index: Chemkin #947; RMG #947
PDep reaction: PDepNetwork #2074
Flux pairs: C4H7-4, C4H7-1;
- equation: C4H7-4 (+M) <=> C3H5-3 + CH2-2 (+M) # Reaction 948
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-21.13, 1.469, -0.01871, -8.441e-03]
- [28.55, 1.463e-03, 9.073e-04, 4.36e-04]
- [-0.3135, 4.822e-03, 2.84e-03, 1.236e-03]
- [-0.2831, 0.01002, 5.869e-03, 2.526e-03]
- [-0.1415, 4.845e-03, 2.838e-03, 1.222e-03]
- [-0.03566, -7.788e-04, -4.372e-04, -1.707e-04]
note: |-
Reaction index: Chemkin #948; RMG #948
PDep reaction: PDepNetwork #2074
Flux pairs: C4H7-4, C3H5-3; C4H7-4, CH2-2;
- equation: C4H2-1 + CH3 (+M) <=> C4H3-3 + CH2-1 (+M) # Reaction 949
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-15.68, -0.3497, -0.1467, -0.03048]
- [26.18, 0.3433, 0.1194, 7.743e-03]
- [-0.06533, -0.02423, 9.116e-03, 0.01296]
- [-0.06059, -0.01981, -8.125e-03, 4.951e-04]
- [-0.02667, 7.465e-03, 1.499e-03, -8.471e-04]
- [-0.01448, 0.01012, 4.843e-03, 1.025e-03]
note: |-
Reaction index: Chemkin #949; RMG #949
PDep reaction: PDepNetwork #1330
Flux pairs: C4H2-1, C4H3-3; CH3, CH2-1;
- equation: C2H + C2H2-1 (+M) <=> C4H3-2 (+M) # Reaction 950
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.32, -0.338, -0.1339, -0.02095]
- [-0.02537, 0.3369, 0.1153, 5.11e-03]
- [-0.1338, 0.02197, 0.02487, 0.01365]
- [-0.09103, -0.02619, -8.208e-03, 1.522e-03]
- [-0.04486, -0.01509, -8.271e-03, -2.532e-03]
- [-0.01632, -1.636e-03, -2.015e-03, -1.472e-03]
note: |-
Reaction index: Chemkin #950; RMG #950
PDep reaction: PDepNetwork #1214
Flux pairs: C2H, C4H3-2; C2H2-1, C4H3-2;
- equation: C4H2-1 + H (+M) <=> C4H3-2 (+M) # Reaction 951
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.68, 0.4335, -0.05098, -3.111e-03]
- [2.691, 0.7045, -0.03863, -3.154e-03]
- [-0.09243, 0.3183, 0.01655, -8.035e-03]
- [-0.2065, 0.04721, 0.03198, -1.003e-03]
- [-0.09807, -0.04633, 0.01358, 3.771e-03]
- [-0.01746, -0.03792, -2.538e-03, 2.536e-03]
note: |-
Reaction index: Chemkin #951; RMG #951
PDep reaction: PDepNetwork #1345
Flux pairs: C4H2-1, C4H3-2; H, C4H3-2;
- equation: C4H3-2 (+M) <=> C4H3-1 (+M) # Reaction 952
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.21, 1.48, -0.01172, -5.269e-03]
- [-0.2536, 0.01864, 0.01106, 4.884e-03]
- [-0.09793, 3.261e-04, 2.624e-04, 1.788e-04]
- [-0.03123, -6.624e-04, -3.919e-04, -1.719e-04]
- [-2.995e-03, -8.676e-04, -5.103e-04, -2.217e-04]
- [-4.999e-03, 3.293e-04, 1.83e-04, 6.985e-05]
note: |-
Reaction index: Chemkin #952; RMG #952
PDep reaction: PDepNetwork #2075
Flux pairs: C4H3-2, C4H3-1;
- equation: C2H + C4H4-1 <=> C4H3-3 + C2H2-1 # Reaction 953
rate-constant: {A: 9.24, b: 3.335, Ea: 7.75}
note: |-
Reaction index: Chemkin #953; RMG #953
Template reaction: H_Abstraction
Flux pairs: C4H4-1, C4H3-3; C2H, C2H2-1;
Estimated using template [Cd/H/Ct;Y_rad] for rate rule [Cd/H/Ct;Ct_rad/Ct]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C4H3-1 + C3H3-1 <=> C4H2-1 + C3H4-1 # Reaction 954
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #954; RMG #954
Template reaction: Disproportionation
Flux pairs: C3H3-1, C4H2-1; C4H3-1, C3H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H3-3 + C3H3-1 <=> C4H2-1 + C3H4-1 # Reaction 955
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #955; RMG #955
Template reaction: Disproportionation
Flux pairs: C3H3-1, C4H2-1; C4H3-3, C3H4-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: H2O + CO (+M) <=> CHO2-2 + H (+M) # Reaction 956
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-30.26, -0.1354, -0.06928, -0.02222]
- [35.88, 0.1673, 0.08192, 0.02317]
- [0.2615, -0.02619, -7.833e-03, 1.964e-03]
- [0.09081, -6.397e-03, -5.128e-03, -2.877e-03]
- [0.02443, -1.956e-03, -1.058e-03, -5.379e-04]
- [0.01157, 2.849e-03, 1.284e-03, 2.772e-04]
note: |-
Reaction index: Chemkin #956; RMG #956
PDep reaction: PDepNetwork #37
Flux pairs: CO, CHO2-2; H2O, H;
- equation: H2O + CO (+M) <=> H + CHO2-1 (+M) # Reaction 957
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-25.91, -0.2725, -0.1156, -0.02272]
- [31.21, 0.3108, 0.1181, 0.01313]
- [0.1328, -0.01817, 9.962e-03, 0.01373]
- [0.04889, -0.01791, -0.01009, -2.115e-03]
- [0.01032, -6.729e-03, -4.278e-03, -2.222e-03]
- [7.789e-03, 3.069e-03, 3.967e-04, -7.544e-04]
note: |-
Reaction index: Chemkin #957; RMG #957
PDep reaction: PDepNetwork #37
Flux pairs: CO, CHO2-1; H2O, H;
- equation: H2O + CO (+M) <=> H2 + CO2 (+M) # Reaction 958
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-15.84, -0.95, -0.07385, 6.78e-03]
- [23.12, 0.7378, -0.03056, -0.01306]
- [0.3308, 0.2518, 0.05683, -0.01218]
- [0.04157, 8.781e-03, 0.04358, 4.576e-03]
- [-5.189e-03, -0.04025, 7.66e-03, 8.397e-03]
- [6.34e-03, -0.02416, -8.217e-03, 3.32e-03]
note: |-
Reaction index: Chemkin #958; RMG #958
PDep reaction: PDepNetwork #37
Flux pairs: CO, CO2; H2O, H2;
- equation: C2H3O-1 + HO2 <=> C2H2O-1 + H2O2 # Reaction 959
rate-constant: {A: 1.247681e+07, b: 2.018, Ea: -1.2}
note: |-
Reaction index: Chemkin #959; RMG #959
Template reaction: Disproportionation
Flux pairs: HO2, H2O2; C2H3O-1, C2H2O-1;
Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_COrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H3O-2 + HO2 <=> C2H2O-1 + H2O2 # Reaction 960
rate-constant: {A: 4.158935e+06, b: 2.018, Ea: -1.2}
note: |-
Reaction index: Chemkin #960; RMG #960
Template reaction: Disproportionation
Flux pairs: HO2, H2O2; C2H3O-2, C2H2O-1;
Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H3-1 + C2H5 <=> C4H2-1 + C2H6 # Reaction 961
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #961; RMG #961
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C4H3-1, C4H2-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H3-3 + C2H5 <=> C4H2-1 + C2H6 # Reaction 962
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #962; RMG #962
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C4H3-3, C4H2-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-2 + C2H3O-2 <=> C4H6-1 + C2H4O-1 # Reaction 963
rate-constant: {A: 2.850705e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #963; RMG #963
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C4H6-1; C4H7-2, C2H4O-1;
Estimated using template [C_pri_rad;Cdpri_Csrad] for rate rule [C_rad/H2/CO;Cdpri_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C4H7-2 + C2H3O-1 <=> C4H6-1 + C2H4O-1 # Reaction 964
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #964; RMG #964
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C4H6-1; C4H7-2, C2H4O-1;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Csrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H7-1 + C2H3O-2 <=> C2H4O-2 + C4H6-5 # Reaction 965
rate-constant: {A: 4.82e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #965; RMG #965
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C4H6-5; C4H7-1, C2H4O-2;
Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/Cd_Csrad]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-2 + C2H3O-2 <=> C2H4O-2 + C4H6-5 # Reaction 966
rate-constant: {A: 7.23e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #966; RMG #966
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C4H6-5; C4H7-2, C2H4O-2;
Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad/H/Cd]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-1 + C2HO <=> C4H6-5 + C2H2O-2 # Reaction 967
rate-constant: {A: 4.82e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #967; RMG #967
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; C4H7-1, C4H6-5;
Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/Cd_Csrad]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-2 + C2HO <=> C4H6-5 + C2H2O-2 # Reaction 968
rate-constant: {A: 7.23e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #968; RMG #968
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; C4H7-2, C4H6-5;
Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad/H/Cd]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-3 + CH3 <=> C4H6-2 + CH4 # Reaction 969
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #969; RMG #969
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C4H7-3, C4H6-2;
Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H7-3 + H <=> C4H6-2 + H2 # Reaction 970
rate-constant: {A: 3.394113e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #970; RMG #970
Template reaction: Disproportionation
Flux pairs: H, H2; C4H7-3, C4H6-2;
Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H7-3 + HO <=> C4H6-2 + H2O # Reaction 971
rate-constant: {A: 1.697056e+06, b: 2.0, Ea: -1.19}
note: |-
Reaction index: Chemkin #971; RMG #971
Template reaction: Disproportionation
Flux pairs: HO, H2O; C4H7-3, C4H6-2;
Estimated using template [O_pri_rad;CH_d_Rrad] for rate rule [O_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H6-5 + H (+M) <=> C4H7-3 (+M) # Reaction 972
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [4.92, -0.9808, -0.05532, 3.962e-03]
- [6.863, 0.7583, -0.03229, -9.13e-03]
- [0.2305, 0.3058, 0.04105, -0.01005]
- [-0.1019, 7.909e-03, 0.04426, 1.782e-03]
- [-0.08099, -0.07573, 0.01158, 7.746e-03]
- [-0.0169, -0.04802, -0.01063, 4.054e-03]
note: |-
Reaction index: Chemkin #972; RMG #972
PDep reaction: PDepNetwork #763
Flux pairs: C4H6-5, C4H7-3; H, C4H7-3;
- equation: C4H7-3 + C2H <=> C4H6-2 + C2H2-1 # Reaction 973
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #973; RMG #973
Template reaction: Disproportionation
Flux pairs: C2H, C4H6-2; C4H7-3, C2H2-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H7-3 + C2H3 <=> C4H6-2 + C2H4-1 # Reaction 974
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #974; RMG #974
Template reaction: Disproportionation
Flux pairs: C2H3, C4H6-2; C4H7-3, C2H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H7-3 + CH2-1 <=> C4H6-2 + CH3 # Reaction 975
rate-constant: {A: 1.7e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #975; RMG #975
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C4H7-3, C4H6-2;
Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C4H7-3 + CHO <=> C4H6-2 + CH2O # Reaction 976
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #976; RMG #976
Template reaction: Disproportionation
Flux pairs: CHO, C4H6-2; C4H7-3, CH2O;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [CO_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H7-3 + C3H3-1 <=> C3H4-1 + C4H6-2 # Reaction 977
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #977; RMG #977
Template reaction: Disproportionation
Flux pairs: C3H3-1, C4H6-2; C4H7-3, C3H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H7-3 + C2H5 <=> C4H6-2 + C2H6 # Reaction 978
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #978; RMG #978
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C4H7-3, C4H6-2;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H7-3 + C3H3-1 <=> C4H6-2 + C3H4-3 # Reaction 979
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #979; RMG #979
Template reaction: Disproportionation
Flux pairs: C3H3-1, C4H6-2; C4H7-3, C3H4-3;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H7-3 + C2HO <=> C4H6-2 + C2H2O-1 # Reaction 980
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #980; RMG #980
Template reaction: Disproportionation
Flux pairs: C2HO, C4H6-2; C4H7-3, C2H2O-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H6-5 + CH3 (+M) <=> C4H7-3 + CH2-1 (+M) # Reaction 981
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-25.6, -0.1559, -0.07831, -0.02404]
- [33.65, 0.1823, 0.08649, 0.02227]
- [-0.07714, -0.02494, -6.621e-03, 2.632e-03]
- [-0.02065, -0.01615, -9.315e-03, -3.507e-03]
- [-3.504e-03, 5.237e-03, 1.839e-03, -1.805e-04]
- [-2.481e-03, 5.449e-03, 3.255e-03, 1.374e-03]
note: |-
Reaction index: Chemkin #981; RMG #981
PDep reaction: PDepNetwork #455
Flux pairs: C4H6-5, C4H7-3; CH3, CH2-1;
- equation: C4H6-5 + H (+M) <=> C4H7-3 (+M) # Reaction 982
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.36, -0.5362, -0.1728, -0.01485]
- [2.66, 0.3062, 0.08277, -0.01278]
- [0.3504, 0.08829, 0.03801, 0.01403]
- [0.01266, 0.09371, 0.01754, 4.278e-03]
- [-0.0417, 0.05995, 0.01539, -8.338e-04]
- [-0.03452, 2.143e-03, 9.907e-03, 1.001e-03]
note: |-
Reaction index: Chemkin #982; RMG #982
PDep reaction: PDepNetwork #762
Flux pairs: C4H6-5, C4H7-3; H, C4H7-3;
- equation: C4H7-3 (+M) <=> C4H7-2 (+M) # Reaction 983
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-2.859, 1.163, -0.1434, -0.02824]
- [11.11, 0.254, 0.08892, 3.966e-03]
- [-0.1862, 0.01867, 0.02089, 0.01194]
- [-0.1638, 0.02262, 0.01087, 3.742e-03]
- [-0.1443, 0.02676, 0.01128, 2.139e-03]
- [-0.09039, 0.01003, 5.489e-03, 1.893e-03]
note: |-
Reaction index: Chemkin #983; RMG #983
PDep reaction: PDepNetwork #2111
Flux pairs: C4H7-3, C4H7-2;
- equation: C4H7-3 + O2 <=> C4H6-2 + HO2 # Reaction 984
rate-constant: {A: 5.2e+15, b: -1.26, Ea: 3.31}
note: |-
Reaction index: Chemkin #984; RMG #984
Template reaction: Disproportionation
Flux pairs: O2, HO2; C4H7-3, C4H6-2;
Estimated using template [O2b;CH_d_Rrad] for rate rule [O2b;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-3 + C2H3O-2 <=> C4H6-2 + C2H4O-1 # Reaction 985
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #985; RMG #985
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C4H6-2; C4H7-3, C2H4O-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/CO;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H7-3 + C2H3O-1 <=> C4H6-2 + C2H4O-1 # Reaction 986
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #986; RMG #986
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C4H6-2; C4H7-3, C2H4O-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [CO_rad/NonDe;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.60555127546
family: Disproportionation
- equation: C4H7-3 + C3H5-3 <=> C4H6-2 + C3H6-1 # Reaction 987
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #987; RMG #987
Template reaction: Disproportionation
Flux pairs: C3H5-3, C4H6-2; C4H7-3, C3H6-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-3 + C3H5-2 <=> C4H6-2 + C3H6-1 # Reaction 988
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #988; RMG #988
Template reaction: Disproportionation
Flux pairs: C3H5-2, C4H6-2; C4H7-3, C3H6-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.60555127546
family: Disproportionation
- equation: C4H7-3 + C3H5-1 <=> C4H6-2 + C3H6-1 # Reaction 989
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #989; RMG #989
Template reaction: Disproportionation
Flux pairs: C3H5-1, C4H6-2; C4H7-3, C3H6-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H7-3 (+M) <=> C4H7-1 (+M) # Reaction 990
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.549, 0.4912, -0.07192, 1.544e-03]
- [3.635, 0.6762, -0.04822, -0.01272]
- [-0.2252, 0.2543, 0.03681, -0.01025]
- [-0.1548, 0.05169, 0.03928, 1.895e-03]
- [-0.1032, 7.069e-03, 0.01783, 5.287e-03]
- [-0.06896, 3.459e-04, 6.904e-03, 3.345e-03]
note: |-
Reaction index: Chemkin #990; RMG #990
PDep reaction: PDepNetwork #2111
Flux pairs: C4H7-3, C4H7-1;
- equation: C2H5 + C2H2-1 (+M) <=> C4H7-3 (+M) # Reaction 991
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.072, 0.3493, -0.04015, -1.703e-03]
- [2.429, 0.5924, -0.05593, -5.667e-03]
- [-0.1975, 0.3524, -7.839e-03, -7.845e-03]
- [-0.1496, 0.1281, 0.0229, -5.015e-03]
- [-0.05488, 7.092e-03, 0.02366, 1.946e-04]
- [-9.229e-03, -0.02087, 0.01003, 2.71e-03]
note: |-
Reaction index: Chemkin #991; RMG #991
PDep reaction: PDepNetwork #1110
Flux pairs: C2H5, C4H7-3; C2H2-1, C4H7-3;
- equation: C4H3-3 + HO2 <=> O2 + C4H4-1 # Reaction 992
rate-constant: {A: 5.694144e-03, b: 4.127, Ea: 6.332}
note: |-
Reaction index: Chemkin #992; RMG #992
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C4H3-3, C4H4-1;
Estimated using template [X_H;Cd_rad/Ct] for rate rule [Orad_O_H;Cd_rad/Ct]
Euclidian distance = 2.0
family: H_Abstraction
- equation: O2 + C4H4-1 <=> C4H3-1 + HO2 # Reaction 993
rate-constant: {A: 3.55e+13, b: 0.0, Ea: 64.097}
note: |-
Reaction index: Chemkin #993; RMG #993
Template reaction: H_Abstraction
Flux pairs: O2, HO2; C4H4-1, C4H3-1;
From training reaction 219 used for Cd/H2/NonDeC;O2b
Exact match found for rate rule [Cd/H2/NonDeC;O2b]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C4H3-3 + O2 <=> C4H2-1 + HO2 # Reaction 994
rate-constant: {A: 1.04e+16, b: -1.26, Ea: 3.31}
note: |-
Reaction index: Chemkin #994; RMG #994
Template reaction: Disproportionation
Flux pairs: C4H3-3, C4H2-1; O2, HO2;
From training reaction 1 used for O2b;Cds/H2_d_Crad
Exact match found for rate rule [O2b;Cds/H2_d_Crad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Disproportionation
- equation: CH3 + C4H4-1 <=> C4H3-3 + CH4 # Reaction 995
rate-constant: {A: 9.24, b: 3.335, Ea: 7.75}
note: |-
Reaction index: Chemkin #995; RMG #995
Template reaction: H_Abstraction
Flux pairs: C4H4-1, C4H3-3; CH3, CH4;
Matched reaction 249 C4H4 + CH3_p23 <=> CH4b + C4H3 in H_Abstraction/training
This reaction matched rate rule [C_methane;Cd_rad/Ct]
family: H_Abstraction
- equation: C4H3-3 + C2H3 <=> C2H2-1 + C4H4-1 # Reaction 996
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #996; RMG #996
Template reaction: Disproportionation
Flux pairs: C4H3-3, C4H4-1; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C4H3-1 + C2H3 <=> C2H2-1 + C4H4-1 # Reaction 997
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #997; RMG #997
Template reaction: Disproportionation
Flux pairs: C4H3-1, C4H4-1; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C2H4O-1 + HO <=> C2H3O-2 + H2O # Reaction 998
rate-constant: {A: 8.5e+13, b: 0.0, Ea: 5.313}
note: |-
Reaction index: Chemkin #998; RMG #998
Template reaction: H_Abstraction
Flux pairs: C2H4O-1, C2H3O-2; HO, H2O;
Matched reaction 238 CH3CHO_r1 + OH <=> CH2CHO_p + H2O_p in H_Abstraction/training
This reaction matched rate rule [O_pri;C_rad/H2/CO]
family: H_Abstraction
- equation: C2H4O-2 + HO <=> C2H3O-2 + H2O # Reaction 999
rate-constant: {A: 1.2e+06, b: 2.0, Ea: -0.25}
note: |-
Reaction index: Chemkin #999; RMG #999
Template reaction: H_Abstraction
Flux pairs: C2H4O-2, C2H3O-2; HO, H2O;
Exact match found for rate rule [O/H/OneDeC;O_pri_rad]
Euclidian distance = 0
family: H_Abstraction
- equation: C3H3-1 + C2H2O-2 <=> C3H4-3 + C2HO # Reaction 1000
rate-constant: {A: 1.784381, b: 3.406, Ea: -1.38}
note: |-
Reaction index: Chemkin #1000; RMG #1000
Template reaction: H_Abstraction
Flux pairs: C2H2O-2, C2HO; C3H3-1, C3H4-3;
Estimated using template [O_sec;Cd_rad] for rate rule [O/H/OneDeC;Cd_Cdd_rad/H]
Euclidian distance = 2.82842712475
family: H_Abstraction
- equation: C4H3-1 + C3H3-1 <=> C4H2-1 + C3H4-3 # Reaction 1001
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1001; RMG #1001
Template reaction: Disproportionation
Flux pairs: C3H3-1, C4H2-1; C4H3-1, C3H4-3;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H3-3 + C3H3-1 <=> C4H2-1 + C3H4-3 # Reaction 1002
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1002; RMG #1002
Template reaction: Disproportionation
Flux pairs: C3H3-1, C4H2-1; C4H3-3, C3H4-3;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C4H6-2 + H (+M) <=> C4H7-3 (+M) # Reaction 1003
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.36, 0.2979, -0.03642, -9.733e-04]
- [1.046, 0.5149, -0.05443, -3.772e-03]
- [-0.267, 0.3273, -0.01669, -5.987e-03]
- [-0.1804, 0.1416, 0.01067, -4.764e-03]
- [-0.0744, 0.02795, 0.01602, -1.248e-03]
- [-0.01561, -0.01134, 8.224e-03, 1.17e-03]
note: |-
Reaction index: Chemkin #1003; RMG #1003
PDep reaction: PDepNetwork #11676
Flux pairs: C4H6-2, C4H7-3; H, C4H7-3;
- equation: C4H7-3 (+M) <=> C3H5-1 + CH2-2 (+M) # Reaction 1004
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-29.94, 1.485, -9.033e-03, -4.164e-03]
- [34.63, 6.859e-03, 4.127e-03, 1.877e-03]
- [-0.2271, -1.476e-03, -8.689e-04, -3.773e-04]
- [-0.2027, 2.164e-03, 1.302e-03, 5.915e-04]
- [-0.1743, 2.896e-03, 1.747e-03, 7.983e-04]
- [-0.1026, 1.674e-03, 1.01e-03, 4.613e-04]
note: |-
Reaction index: Chemkin #1004; RMG #1004
PDep reaction: PDepNetwork #2111
Flux pairs: C4H7-3, C3H5-1; C4H7-3, CH2-2;
- equation: C2H3 + C2H2-1 (+M) <=> H + C4H4-1 (+M) # Reaction 1005
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.742, -0.7968, -0.06591, 5.345e-03]
- [3.434, 0.7972, 0.01221, -0.01342]
- [0.05451, 0.1228, 0.05828, -2.432e-04]
- [-0.04298, -0.08656, 0.01112, 7.821e-03]
- [0.01971, -0.05174, -0.01291, 1.863e-03]
- [0.03368, -2.396e-03, -7.188e-03, -1.664e-03]
note: |-
Reaction index: Chemkin #1005; RMG #1005
PDep reaction: PDepNetwork #104
Flux pairs: C2H2-1, C4H4-1; C2H3, H;
- equation: C4H3-3 + C2H5 <=> C2H4-1 + C4H4-1 # Reaction 1006
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1006; RMG #1006
Template reaction: Disproportionation
Flux pairs: C4H3-3, C2H4-1; C2H5, C4H4-1;
Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/OneDe;Cmethyl_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H3-1 + C2H5 <=> C2H4-1 + C4H4-1 # Reaction 1007
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1007; RMG #1007
Template reaction: Disproportionation
Flux pairs: C4H3-1, C2H4-1; C2H5, C4H4-1;
Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H3O-2 (+M) <=> C3H3-1 + CO (+M) # Reaction 1008
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-18.54, 0.3143, -0.08788, 0.01087]
- [26.39, 0.5466, -0.08513, -0.01517]
- [-0.1939, 0.2717, 3.474e-03, -0.01614]
- [-0.1306, 0.07327, 0.02996, -6.18e-03]
- [-0.03985, -9.264e-03, 0.02057, 1.184e-03]
- [6.448e-05, -0.01966, 5.149e-03, 3.172e-03]
note: |-
Reaction index: Chemkin #1008; RMG #1008
PDep reaction: PDepNetwork #2146
Flux pairs: C4H3O-2, C3H3-1; C4H3O-2, CO;
- equation: C4H2-1 + HO (+M) <=> C4H3O-2 (+M) # Reaction 1009
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.96, -0.3953, -0.1582, -0.02502]
- [1.193, 0.294, 0.09447, -1.186e-03]
- [0.09787, 0.07012, 0.0396, 0.01224]
- [-0.02583, 0.01631, 0.01253, 6.672e-03]
- [-0.03952, 2.778e-04, 2.127e-03, 2.337e-03]
- [-0.02823, -3.238e-03, -1.056e-03, 2.953e-04]
note: |-
Reaction index: Chemkin #1009; RMG #1009
PDep reaction: PDepNetwork #1348
Flux pairs: C4H2-1, C4H3O-2; HO, C4H3O-2;
- equation: C4H3O-2 (+M) <=> C4H3-3 + O (+M) # Reaction 1010
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-52.74, 1.311, -0.08779, -0.02249]
- [54.22, 0.2077, 0.08883, 0.01696]
- [-0.2076, -0.01487, 8.887e-04, 5.663e-03]
- [-0.01607, -0.01595, -8.514e-03, -2.518e-03]
- [0.04028, -4.359e-03, -3.087e-03, -1.665e-03]
- [0.02873, 6.051e-04, 1.379e-04, -1.497e-04]
note: |-
Reaction index: Chemkin #1010; RMG #1010
PDep reaction: PDepNetwork #2146
Flux pairs: C4H3O-2, C4H3-3; C4H3O-2, O;
- equation: C4H3O-2 (+M) <=> C3H3-3 + CO (+M) # Reaction 1011
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-34.75, 0.8538, -0.1566, -2.619e-03]
- [38.43, 0.5456, 0.06482, -0.02883]
- [-0.2359, 0.07625, 0.05419, 5.684e-03]
- [-0.04545, -0.03457, 5.224e-03, 9.97e-03]
- [0.02661, -0.03038, -0.01018, 2.076e-03]
- [0.02848, -7.953e-03, -6.265e-03, -1.866e-03]
note: |-
Reaction index: Chemkin #1011; RMG #1011
PDep reaction: PDepNetwork #2146
Flux pairs: C4H3O-2, C3H3-3; C4H3O-2, CO;
- equation: C4H3O-2 (+M) <=> C4H3-1 + O (+M) # Reaction 1012
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-59.28, 1.359, -0.0707, -0.02171]
- [58.3, 0.1579, 0.07438, 0.01919]
- [-0.1546, -0.01713, -3.896e-03, 2.293e-03]
- [4.159e-03, -0.01166, -6.831e-03, -2.657e-03]
- [0.0454, -2.583e-03, -1.873e-03, -1.094e-03]
- [0.0296, 5.083e-04, 2.219e-04, 1.315e-05]
note: |-
Reaction index: Chemkin #1012; RMG #1012
PDep reaction: PDepNetwork #2146
Flux pairs: C4H3O-2, C4H3-1; C4H3O-2, O;
- equation: H2 + CO2 (+M) <=> HO + CHO (+M) # Reaction 1013
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-29.78, -0.1738, -0.08536, -0.02481]
- [37.2, 0.2021, 0.09311, 0.02207]
- [-0.1327, -0.02088, -2.16e-03, 5.574e-03]
- [-0.05058, -8.116e-03, -5.777e-03, -2.58e-03]
- [-0.01722, -2.948e-03, -1.733e-03, -9.151e-04]
- [-9.516e-03, 2.469e-03, 8.942e-04, -1.323e-05]
note: |-
Reaction index: Chemkin #1013; RMG #1013
PDep reaction: PDepNetwork #28
Flux pairs: CO2, CHO; H2, HO;
- equation: H2 + CO2 (+M) <=> CHO2-2 + H (+M) # Reaction 1014
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-32.4, -0.1352, -0.0692, -0.0222]
- [38.68, 0.1672, 0.08187, 0.02317]
- [0.07908, -0.02629, -7.893e-03, 1.935e-03]
- [0.01769, -6.398e-03, -5.132e-03, -2.883e-03]
- [1.831e-03, -1.933e-03, -1.046e-03, -5.331e-04]
- [-5.136e-03, 2.855e-03, 1.29e-03, 2.811e-04]
note: |-
Reaction index: Chemkin #1014; RMG #1014
PDep reaction: PDepNetwork #28
Flux pairs: CO2, CHO2-2; H2, H;
- equation: H2 + CO2 (+M) <=> H + CHO2-1 (+M) # Reaction 1015
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-28.11, -0.2713, -0.1152, -0.02268]
- [34.05, 0.3104, 0.1182, 0.01327]
- [-0.03392, -0.01895, 9.559e-03, 0.01363]
- [-0.01879, -0.01814, -0.01027, -2.224e-03]
- [-0.01062, -6.646e-03, -4.256e-03, -2.237e-03]
- [-8.378e-03, 3.166e-03, 4.61e-04, -7.258e-04]
note: |-
Reaction index: Chemkin #1015; RMG #1015
PDep reaction: PDepNetwork #28
Flux pairs: CO2, CHO2-1; H2, H;
- equation: C4H3O-2 (+M) <=> C4H3O-4 (+M) # Reaction 1016
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-4.77, 0.1763, -0.03533, 7.036e-04]
- [13.04, 0.326, -0.06283, 3.608e-04]
- [-0.0428, 0.2566, -0.04325, -1.913e-03]
- [-0.1044, 0.1695, -0.02079, -3.652e-03]
- [-0.07842, 0.09074, -3.533e-03, -3.741e-03]
- [-0.04211, 0.0358, 5.17e-03, -2.451e-03]
note: |-
Reaction index: Chemkin #1016; RMG #1016
PDep reaction: PDepNetwork #2146
Flux pairs: C4H3O-2, C4H3O-4;
- equation: C4H3-1 + CH4 <=> CH3 + C4H4-1 # Reaction 1017
rate-constant: {A: 0.02236, b: 4.34, Ea: 5.7}
note: |-
Reaction index: Chemkin #1017; RMG #1017
Template reaction: H_Abstraction
Flux pairs: CH4, CH3; C4H3-1, C4H4-1;
Exact match found for rate rule [C_methane;Cd_pri_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: H + C4H4-1 <=> C4H3-1 + H2 # Reaction 1018
rate-constant: {A: 120.0, b: 3.62, Ea: 11.266}
note: |-
Reaction index: Chemkin #1018; RMG #1018
Template reaction: H_Abstraction
Flux pairs: H, H2; C4H4-1, C4H3-1;
From training reaction 217 used for Cd/H2/NonDeC;H_rad
Exact match found for rate rule [Cd/H2/NonDeC;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C4H3-3 + CH3O-2 <=> CH2O + C4H4-1 # Reaction 1019
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1019; RMG #1019
Template reaction: Disproportionation
Flux pairs: C4H3-3, CH2O; CH3O-2, C4H4-1;
Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/OneDe;O_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H3-3 + CH3O-1 <=> CH2O + C4H4-1 # Reaction 1020
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1020; RMG #1020
Template reaction: Disproportionation
Flux pairs: C4H3-3, CH2O; CH3O-1, C4H4-1;
Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/OneDe;Cmethyl_Orad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H3-1 + CH3O-2 <=> CH2O + C4H4-1 # Reaction 1021
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1021; RMG #1021
Template reaction: Disproportionation
Flux pairs: C4H3-1, CH2O; CH3O-2, C4H4-1;
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C4H3-1 + CH3O-1 <=> CH2O + C4H4-1 # Reaction 1022
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1022; RMG #1022
Template reaction: Disproportionation
Flux pairs: C4H3-1, CH2O; CH3O-1, C4H4-1;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H3-3 + C3H5-1 <=> C3H4-1 + C4H4-1 # Reaction 1023
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1023; RMG #1023
Template reaction: Disproportionation
Flux pairs: C4H3-3, C3H4-1; C3H5-1, C4H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_rad/OneDe;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.60555127546
family: Disproportionation
- equation: C4H3-3 + C3H5-2 <=> C3H4-1 + C4H4-1 # Reaction 1024
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1024; RMG #1024
Template reaction: Disproportionation
Flux pairs: C4H3-3, C3H4-1; C3H5-2, C4H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C4H3-1 + C3H5-1 <=> C3H4-1 + C4H4-1 # Reaction 1025
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1025; RMG #1025
Template reaction: Disproportionation
Flux pairs: C4H3-1, C3H4-1; C3H5-1, C4H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H3-1 + C3H5-2 <=> C3H4-1 + C4H4-1 # Reaction 1026
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1026; RMG #1026
Template reaction: Disproportionation
Flux pairs: C4H3-1, C3H4-1; C3H5-2, C4H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C4H3-3 + C2H3O-1 <=> C2H2O-1 + C4H4-1 # Reaction 1027
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1027; RMG #1027
Template reaction: Disproportionation
Flux pairs: C4H3-3, C2H2O-1; C2H3O-1, C4H4-1;
Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/OneDe;Cmethyl_COrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H3-3 + C2H3O-2 <=> C2H2O-1 + C4H4-1 # Reaction 1028
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1028; RMG #1028
Template reaction: Disproportionation
Flux pairs: C4H3-3, C2H2O-1; C2H3O-2, C4H4-1;
Estimated using template [Cd_rad;Cdpri_Rrad] for rate rule [Cd_rad/OneDe;Cdpri_Orad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C4H3-1 + C2H3O-1 <=> C2H2O-1 + C4H4-1 # Reaction 1029
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1029; RMG #1029
Template reaction: Disproportionation
Flux pairs: C4H3-1, C2H2O-1; C2H3O-1, C4H4-1;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H3-1 + C2H3O-2 <=> C2H2O-1 + C4H4-1 # Reaction 1030
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1030; RMG #1030
Template reaction: Disproportionation
Flux pairs: C4H3-1, C2H2O-1; C2H3O-2, C4H4-1;
Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C4H2-1 + CH3 (+M) <=> C4H3-1 + CH2-2 (+M) # Reaction 1031
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-21.78, -0.05215, -0.02735, -0.01034]
- [29.2, 0.05618, 0.02936, 0.01124]
- [0.02494, -9.491e-03, -5.405e-03, -2.339e-03]
- [0.01, -1.465e-03, -6.338e-04, -3.428e-04]
- [3.04e-03, 5.754e-04, 4.988e-04, 3.506e-04]
- [1.265e-03, 1.0e-03, 5.111e-04, 2.151e-04]
note: |-
Reaction index: Chemkin #1031; RMG #1031
PDep reaction: PDepNetwork #1330
Flux pairs: C4H2-1, C4H3-1; CH3, CH2-2;
- equation: C4H3-1 + C3H5-3 <=> C4H2-1 + C3H6-1 # Reaction 1032
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1032; RMG #1032
Template reaction: Disproportionation
Flux pairs: C3H5-3, C4H2-1; C4H3-1, C3H6-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H3-3 + C3H5-3 <=> C4H2-1 + C3H6-1 # Reaction 1033
rate-constant: {A: 4.55368e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1033; RMG #1033
Template reaction: Disproportionation
Flux pairs: C3H5-3, C4H2-1; C4H3-3, C3H6-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cd;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 4.0
family: Disproportionation
- equation: C4H3-1 + C3H5-2 <=> C4H2-1 + C3H6-1 # Reaction 1034
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1034; RMG #1034
Template reaction: Disproportionation
Flux pairs: C3H5-2, C4H2-1; C4H3-1, C3H6-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H/Deloc_d_Rrad]
Euclidian distance = 3.60555127546
family: Disproportionation
- equation: C4H3-3 + C3H5-2 <=> C4H2-1 + C3H6-1 # Reaction 1035
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1035; RMG #1035
Template reaction: Disproportionation
Flux pairs: C3H5-2, C4H2-1; C4H3-3, C3H6-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C4H3-1 + C3H5-1 <=> C4H2-1 + C3H6-1 # Reaction 1036
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1036; RMG #1036
Template reaction: Disproportionation
Flux pairs: C3H5-1, C4H2-1; C4H3-1, C3H6-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H3-3 + C3H5-1 <=> C4H2-1 + C3H6-1 # Reaction 1037
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1037; RMG #1037
Template reaction: Disproportionation
Flux pairs: C3H5-1, C4H2-1; C4H3-3, C3H6-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H3-2 + HO2 <=> C3H4-1 + O2 # Reaction 1038
rate-constant: {A: 4.949747e+10, b: 0.0, Ea: -1.637}
note: |-
Reaction index: Chemkin #1038; RMG #1038
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C3H3-2, C3H4-1;
Estimated using template [Orad_O_H;Y_rad] for rate rule [Orad_O_H;Ct_rad/Ct]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C3H3-2 + C2H3 <=> C3H4-1 + C2H2-1 # Reaction 1039
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1039; RMG #1039
Template reaction: Disproportionation
Flux pairs: C3H3-2, C3H4-1; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H4-1 (+M) <=> C3H3-2 + H (+M) # Reaction 1040
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-39.31, 1.387, -0.06111, -0.02228]
- [42.69, 0.1101, 0.05765, 0.01925]
- [-0.5025, 0.0102, 7.41e-03, 4.271e-03]
- [-0.2176, -4.718e-03, -2.229e-03, -4.793e-04]
- [-0.07563, -4.089e-03, -2.376e-03, -9.906e-04]
- [-0.01344, -1.83e-03, -1.149e-03, -5.602e-04]
note: |-
Reaction index: Chemkin #1040; RMG #1040
PDep reaction: PDepNetwork #115
Flux pairs: C3H4-1, C3H3-2; C3H4-1, H;
- equation: C3H3-2 + CH4 <=> C3H4-1 + CH3 # Reaction 1041
rate-constant: {A: 1.812e+12, b: 0.0, Ea: 0.5}
note: |-
Reaction index: Chemkin #1041; RMG #1041
Template reaction: H_Abstraction
Flux pairs: CH4, CH3; C3H3-2, C3H4-1;
Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H4-2 (+M) <=> C3H3-2 + H (+M) # Reaction 1042
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-22.39, 1.304, -0.1034, -0.03595]
- [28.09, 0.1421, 0.06853, 0.01838]
- [-0.1574, 1.415e-03, 3.425e-03, 3.175e-03]
- [-0.1279, -8.029e-03, -3.636e-03, -6.504e-04]
- [-0.1221, 6.174e-04, 2.864e-04, 9.79e-05]
- [-0.08925, 5.442e-03, 2.868e-03, 9.651e-04]
note: |-
Reaction index: Chemkin #1042; RMG #1042
PDep reaction: PDepNetwork #116
Flux pairs: C3H4-2, C3H3-2; C3H4-2, H;
- equation: C3H3-2 + CHO2-1 <=> C3H4-1 + CO2 # Reaction 1043
rate-constant: {A: 1.203333e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1043; RMG #1043
Template reaction: Disproportionation
Flux pairs: C3H3-2, C3H4-1; CHO2-1, CO2;
Estimated using template [Ct_rad/Ct;O_Rrad] for rate rule [Ct_rad/Ct;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H3-2 + CHO2-2 <=> C3H4-1 + CO2 # Reaction 1044
rate-constant: {A: 6.304228e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1044; RMG #1044
Template reaction: Disproportionation
Flux pairs: C3H3-2, C3H4-1; CHO2-2, CO2;
Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H3-2 + CHO <=> C3H4-1 + CO # Reaction 1045
rate-constant: {A: 1.347651e+15, b: -0.548, Ea: 0.393}
note: |-
Reaction index: Chemkin #1045; RMG #1045
Template reaction: CO_Disproportionation
Flux pairs: C3H3-2, C3H4-1; CHO, CO;
Estimated using template [Y_rad;HCO] for rate rule [Ct_rad/Ct;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation
- equation: C3H3-2 + CH3O-2 <=> C3H4-1 + CH2O # Reaction 1046
rate-constant: {A: 1.203333e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1046; RMG #1046
Template reaction: Disproportionation
Flux pairs: C3H3-2, C3H4-1; CH3O-2, CH2O;
From training reaction 0 used for Ct_rad/Ct;O_Csrad
Exact match found for rate rule [Ct_rad/Ct;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3-2 + CH3O-1 <=> C3H4-1 + CH2O # Reaction 1047
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1047; RMG #1047
Template reaction: Disproportionation
Flux pairs: C3H3-2, C3H4-1; CH3O-1, CH2O;
Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3-2 + C2H5 <=> C3H4-1 + C2H4-1 # Reaction 1048
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1048; RMG #1048
Template reaction: Disproportionation
Flux pairs: C3H3-2, C3H4-1; C2H5, C2H4-1;
Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-1 + C3H3-2 <=> C3H4-1 + C3H4-1 # Reaction 1049
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1049; RMG #1049
Template reaction: Disproportionation
Flux pairs: C3H3-2, C3H4-1; C3H5-1, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H5-2 + C3H3-2 <=> C3H4-1 + C3H4-1 # Reaction 1050
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1050; RMG #1050
Template reaction: Disproportionation
Flux pairs: C3H3-2, C3H4-1; C3H5-2, C3H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H3-2 + H2 <=> C3H4-1 + H # Reaction 1051
rate-constant: {A: 1.08e+13, b: 0.0, Ea: 2.17}
note: |-
Reaction index: Chemkin #1051; RMG #1051
Template reaction: H_Abstraction
Flux pairs: H2, H; C3H3-2, C3H4-1;
Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H3-2 + C3H4-3 <=> C3H4-1 + C3H3-1 # Reaction 1052
rate-constant: {A: 28.52, b: 3.317, Ea: 6.61}
note: |-
Reaction index: Chemkin #1052; RMG #1052
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; C3H3-2, C3H4-1;
Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H4-1 + C3H3-2 <=> C3H4-1 + C3H3-1 # Reaction 1053
rate-constant: {A: 482.2588, b: 3.145, Ea: 5.074}
note: |-
Reaction index: Chemkin #1053; RMG #1053
Template reaction: H_Abstraction
Flux pairs: C3H4-1, C3H3-1; C3H3-2, C3H4-1;
Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H3-2 (+M) <=> C3H3-1 (+M) # Reaction 1054
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-3.997, 0.3111, -0.04285, 1.942e-03]
- [13.38, 0.5077, -0.0509, -3.371e-03]
- [-0.3358, 0.2947, -3.448e-03, -7.423e-03]
- [-0.2108, 0.1197, 0.01724, -3.985e-03]
- [-0.09923, 0.02546, 0.01458, 4.962e-04]
- [-0.03418, -8.107e-03, 5.62e-03, 2.012e-03]
note: |-
Reaction index: Chemkin #1054; RMG #1054
PDep reaction: PDepNetwork #2318
Flux pairs: C3H3-2, C3H3-1;
- equation: C3H3-2 + H2O2 <=> C3H4-1 + HO2 # Reaction 1055
rate-constant: {A: 11.92344, b: 3.295, Ea: 1.767}
note: |-
Reaction index: Chemkin #1055; RMG #1055
Template reaction: H_Abstraction
Flux pairs: H2O2, HO2; C3H3-2, C3H4-1;
Estimated using template [H2O2;Y_rad] for rate rule [H2O2;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H5-2 + C3H3-2 <=> C3H4-1 + C3H4-3 # Reaction 1056
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1056; RMG #1056
Template reaction: Disproportionation
Flux pairs: C3H3-2, C3H4-3; C3H5-2, C3H4-1;
Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-3 + C3H3-2 <=> C3H4-1 + C3H4-3 # Reaction 1057
rate-constant: {A: 4.777219e+12, b: 0.0, Ea: 3.0}
note: |-
Reaction index: Chemkin #1057; RMG #1057
Template reaction: Disproportionation
Flux pairs: C3H3-2, C3H4-3; C3H5-3, C3H4-1;
Estimated using average of templates [Y_rad;Cdpri_Csrad] + [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H7-1 + C3H3-2 <=> C3H4-1 + C4H6-5 # Reaction 1058
rate-constant: {A: 1.206e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1058; RMG #1058
Template reaction: Disproportionation
Flux pairs: C3H3-2, C4H6-5; C4H7-1, C3H4-1;
Estimated using template [Ct_rad/Ct;Cpri_Rrad] for rate rule [Ct_rad/Ct;C/H2/Cd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-2 + C3H3-2 <=> C3H4-1 + C4H6-5 # Reaction 1059
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1059; RMG #1059
Template reaction: Disproportionation
Flux pairs: C3H3-2, C4H6-5; C4H7-2, C3H4-1;
Estimated using template [Ct_rad/Ct;Cmethyl_Csrad] for rate rule [Ct_rad/Ct;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H7 + C3H3-2 <=> C3H4-1 + C3H6-1 # Reaction 1060
rate-constant: {A: 1.206e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1060; RMG #1060
Template reaction: Disproportionation
Flux pairs: C3H3-2, C3H6-1; C3H7, C3H4-1;
Exact match found for rate rule [Ct_rad/Ct;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H6-1 + C3H3-2 <=> C3H4-1 + C3H5-3 # Reaction 1061
rate-constant: {A: 4893.197, b: 2.796, Ea: 3.096}
note: |-
Reaction index: Chemkin #1061; RMG #1061
Template reaction: H_Abstraction
Flux pairs: C3H6-1, C3H5-3; C3H3-2, C3H4-1;
Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H3-2 + H2O <=> C3H4-1 + HO # Reaction 1062
rate-constant: {A: 1.56e+13, b: 0.0, Ea: 7.45}
note: |-
Reaction index: Chemkin #1062; RMG #1062
Template reaction: H_Abstraction
Flux pairs: H2O, HO; C3H3-2, C3H4-1;
Estimated using template [O_pri;Ct_rad] for rate rule [O_pri;Ct_rad/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H3-2 + C2H3O-1 <=> C3H4-1 + C2H2O-1 # Reaction 1063
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1063; RMG #1063
Template reaction: Disproportionation
Flux pairs: C3H3-2, C2H2O-1; C2H3O-1, C3H4-1;
Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3-2 + C2H3O-2 <=> C3H4-1 + C2H2O-1 # Reaction 1064
rate-constant: {A: 6.304228e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1064; RMG #1064
Template reaction: Disproportionation
Flux pairs: C3H3-2, C2H2O-1; C2H3O-2, C3H4-1;
Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H3O-2 + C3H3-2 <=> C3H4-1 + C3H2O-1 # Reaction 1065
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1065; RMG #1065
Template reaction: Disproportionation
Flux pairs: C3H3-2, C3H2O-1; C3H3O-2, C3H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C4H7-3 + C3H3-2 <=> C3H4-1 + C4H6-2 # Reaction 1066
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1066; RMG #1066
Template reaction: Disproportionation
Flux pairs: C3H3-2, C4H6-2; C4H7-3, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H7-2 + C3H3-2 <=> C3H4-1 + C4H6-1 # Reaction 1067
rate-constant: {A: 4.777219e+12, b: 0.0, Ea: 3.0}
note: |-
Reaction index: Chemkin #1067; RMG #1067
Template reaction: Disproportionation
Flux pairs: C3H3-2, C4H6-1; C4H7-2, C3H4-1;
Estimated using average of templates [Y_rad;Cdpri_Csrad] + [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H3-2 + HO <=> C3H4-1 + O # Reaction 1068
rate-constant: {A: 1.075524e+10, b: 0.918, Ea: 3.548}
note: |-
Reaction index: Chemkin #1068; RMG #1068
Template reaction: H_Abstraction
Flux pairs: HO, O; C3H3-2, C3H4-1;
Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Ct_rad] + [Xrad_H;Y_rad] for rate rule [OH_rad_H;Ct_rad/Ct]
Euclidian distance = 2.2360679775
family: H_Abstraction
- equation: C3H3-2 + C2H2O-2 <=> C3H4-1 + C2HO # Reaction 1069
rate-constant: {A: 3.839269e+06, b: 1.828, Ea: 4.16}
note: |-
Reaction index: Chemkin #1069; RMG #1069
Template reaction: H_Abstraction
Flux pairs: C2H2O-2, C2HO; C3H3-2, C3H4-1;
Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;Ct_rad/Ct]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C3H3-2 + C2H2O-1 <=> C3H4-1 + C2HO # Reaction 1070
rate-constant: {A: 14.26, b: 3.317, Ea: 6.61}
note: |-
Reaction index: Chemkin #1070; RMG #1070
Template reaction: H_Abstraction
Flux pairs: C2H2O-1, C2HO; C3H3-2, C3H4-1;
Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C4H3-1 + C3H3-2 <=> C4H2-1 + C3H4-1 # Reaction 1071
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1071; RMG #1071
Template reaction: Disproportionation
Flux pairs: C3H3-2, C4H2-1; C4H3-1, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H3-3 + C3H3-2 <=> C4H2-1 + C3H4-1 # Reaction 1072
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1072; RMG #1072
Template reaction: Disproportionation
Flux pairs: C3H3-2, C4H2-1; C4H3-3, C3H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C4H3O-2 (+M) <=> C3H3-2 + CO (+M) # Reaction 1073
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-10.3, -1.14, -0.07277, 3.145e-03]
- [18.11, 0.6306, -0.1171, 1.067e-03]
- [0.1454, 0.4254, -0.05765, -7.107e-03]
- [-0.1729, 0.2123, -7.097e-03, -9.718e-03]
- [-0.1625, 0.06565, 0.01497, -5.978e-03]
- [-0.0844, -2.233e-03, 0.01416, -5.842e-04]
note: |-
Reaction index: Chemkin #1073; RMG #1073
PDep reaction: PDepNetwork #2146
Flux pairs: C4H3O-2, C3H3-2; C4H3O-2, CO;
- equation: C3H3-2 + CO (+M) <=> C4H3O-4 (+M) # Reaction 1074
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [9.273, 0.1138, -0.03385, 2.374e-03]
- [1.323, 0.2108, -0.06127, 3.529e-03]
- [-0.05972, 0.1668, -0.04494, 6.982e-04]
- [-0.06551, 0.1113, -0.02542, -2.033e-03]
- [-0.04261, 0.06022, -9.089e-03, -3.407e-03]
- [-0.02003, 0.02372, 8.125e-04, -3.275e-03]
note: |-
Reaction index: Chemkin #1074; RMG #1074
PDep reaction: PDepNetwork #3537
Flux pairs: C3H3-2, C4H3O-4; CO, C4H3O-4;
- equation: C4H2-1 + CH3 (+M) <=> C3H3-2 + C2H2-1 (+M) # Reaction 1075
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-1.781, -1.154, -0.2219, -0.03976]
- [12.41, 0.8349, 0.03611, 4.375e-03]
- [-0.1591, 0.1827, 0.05573, -0.01211]
- [-0.1191, 0.01391, 0.05624, 0.01048]
- [-0.02889, -4.065e-03, 0.01506, 0.01259]
- [-1.943e-03, 5.809e-03, -4.232e-03, 2.778e-03]
note: |-
Reaction index: Chemkin #1075; RMG #1075
PDep reaction: PDepNetwork #1330
Flux pairs: C4H2-1, C3H3-2; CH3, C2H2-1;
- equation: C3H3-2 (+M) <=> C2H + CH2-2 (+M) # Reaction 1076
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-33.25, 1.473, -0.01615, -7.229e-03]
- [37.09, 0.02507, 0.01483, 6.508e-03]
- [-0.1875, 1.356e-03, 9.186e-04, 5.1e-04]
- [-0.09057, -1.009e-03, -5.905e-04, -2.53e-04]
- [-0.01783, -7.809e-04, -4.754e-04, -2.211e-04]
- [0.01102, -4.068e-04, -2.505e-04, -1.191e-04]
note: |-
Reaction index: Chemkin #1076; RMG #1076
PDep reaction: PDepNetwork #2318
Flux pairs: C3H3-2, C2H; C3H3-2, CH2-2;
- equation: C4H2-1 + HO (+M) <=> C2H2O-2 + C2H (+M) # Reaction 1077
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-1.615, -0.109, -0.05848, -0.02088]
- [12.96, 0.1203, 0.06218, 0.02019]
- [-0.04917, -8.466e-03, -1.984e-03, 1.41e-03]
- [-0.01668, -8.188e-03, -4.798e-03, -1.972e-03]
- [-4.352e-03, -3.104e-03, -1.963e-03, -9.715e-04]
- [-1.09e-03, 8.878e-05, -2.492e-05, -8.192e-05]
note: |-
Reaction index: Chemkin #1077; RMG #1077
PDep reaction: PDepNetwork #1347
Flux pairs: C4H2-1, C2H2O-2; HO, C2H;
- equation: H + C4H4-1 (+M) <=> C3H3-1 + CH2-1 (+M) # Reaction 1078
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-10.26, -0.01385, -8.375e-03, -3.847e-03]
- [21.91, 0.0115, 6.922e-03, 3.148e-03]
- [-0.1075, 5.761e-05, 5.594e-05, 4.489e-05]
- [-0.06615, -1.31e-03, -7.896e-04, -3.604e-04]
- [-0.02948, -6.646e-04, -4.048e-04, -1.886e-04]
- [-0.01255, 3.217e-05, 1.773e-05, 6.559e-06]
note: |-
Reaction index: Chemkin #1078; RMG #1078
PDep reaction: PDepNetwork #2309
Flux pairs: C4H4-1, C3H3-1; H, CH2-1;
- equation: C4H2-1 + CH3 (+M) <=> C5H5-8 (+M) # Reaction 1079
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.73, -0.07319, -0.1671, -0.03201]
- [1.777, 0.5733, 0.01763, 7.61e-03]
- [-0.1226, 0.2978, -0.01395, 5.072e-03]
- [-0.141, 0.2012, 8.841e-03, -2.181e-03]
- [-0.1031, 0.09673, 0.01571, -1.669e-03]
- [-0.07482, 0.02645, 9.788e-03, -6.844e-04]
note: |-
Reaction index: Chemkin #1079; RMG #1079
PDep reaction: PDepNetwork #1344
Flux pairs: C4H2-1, C5H5-8; CH3, C5H5-8;
- equation: C4H3-3 + C3H5-2 <=> C3H4-3 + C4H4-1 # Reaction 1080
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1080; RMG #1080
Template reaction: Disproportionation
Flux pairs: C4H3-3, C3H4-3; C3H5-2, C4H4-1;
Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/OneDe;Cmethyl_Cdrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H3-3 + C3H5-3 <=> C3H4-3 + C4H4-1 # Reaction 1081
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1081; RMG #1081
Template reaction: Disproportionation
Flux pairs: C4H3-3, C3H4-3; C3H5-3, C4H4-1;
Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/OneDe;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H3-1 + C3H5-2 <=> C3H4-3 + C4H4-1 # Reaction 1082
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1082; RMG #1082
Template reaction: Disproportionation
Flux pairs: C4H3-1, C3H4-3; C3H5-2, C4H4-1;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H3-1 + C3H5-3 <=> C3H4-3 + C4H4-1 # Reaction 1083
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1083; RMG #1083
Template reaction: Disproportionation
Flux pairs: C4H3-1, C3H4-3; C3H5-3, C4H4-1;
Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C5H5-8 (+M) <=> C4H3-3 + CH2-1 (+M) # Reaction 1084
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-34.24, 1.095, -0.1472, -0.01716]
- [40.77, 0.3566, 0.09954, -7.969e-03]
- [-0.2679, -0.01139, 0.01608, 0.01262]
- [-0.0972, -0.02409, -8.028e-03, 1.145e-03]
- [-0.06858, 6.03e-03, 5.914e-05, -1.384e-03]
- [-0.07618, 0.01404, 5.206e-03, 3.52e-04]
note: |-
Reaction index: Chemkin #1084; RMG #1084
PDep reaction: PDepNetwork #2319
Flux pairs: C5H5-8, C4H3-3; C5H5-8, CH2-1;
- equation: C5H5-8 (+M) <=> C4H3-3 + CH2-2 (+M) # Reaction 1085
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-34.41, 1.113, -0.1447, -0.01983]
- [39.99, 0.346, 0.101, -4.981e-03]
- [-0.3884, -0.01525, 0.01389, 0.01245]
- [-0.1332, -0.02438, -8.92e-03, 5.802e-04]
- [-0.08041, 5.962e-03, 7.572e-05, -1.445e-03]
- [-0.08085, 0.01334, 5.268e-03, 5.718e-04]
note: |-
Reaction index: Chemkin #1085; RMG #1085
PDep reaction: PDepNetwork #2319
Flux pairs: C5H5-8, C4H3-3; C5H5-8, CH2-2;
- equation: C4H2-1 + CH3 (+M) <=> C5H5-6 (+M) # Reaction 1086
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.25, 0.8481, -0.03619, -0.04287]
- [1.842, 0.01495, 0.05133, 0.04009]
- [-0.08194, 0.2142, -0.06775, 0.01848]
- [-0.2824, 0.2387, -0.01477, -0.01276]
- [-0.1985, 0.1041, 0.02016, -0.01004]
- [-0.0731, 1.207e-03, 0.01513, 1.819e-05]
note: |-
Reaction index: Chemkin #1086; RMG #1086
PDep reaction: PDepNetwork #1344
Flux pairs: C4H2-1, C5H5-6; CH3, C5H5-6;
- equation: C5H5-6 (+M) <=> C5H5-8 (+M) # Reaction 1087
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.362, 0.4824, -0.08337, 2.83e-03]
- [2.693, 0.6397, -0.05384, -0.01433]
- [-0.219, 0.2459, 0.03683, -0.01319]
- [-0.1712, 0.07706, 0.03782, -7.715e-04]
- [-0.1144, 0.0219, 0.0193, 4.079e-03]
- [-0.05992, -8.573e-03, 8.876e-03, 4.492e-03]
note: |-
Reaction index: Chemkin #1087; RMG #1087
PDep reaction: PDepNetwork #2424
Flux pairs: C5H5-6, C5H5-8;
- equation: C5H5-6 (+M) <=> C4H3-3 + CH2-2 (+M) # Reaction 1088
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-30.82, 1.47, -0.01776, -7.981e-03]
- [35.83, 0.01484, 8.8e-03, 3.884e-03]
- [-0.4183, 3.197e-03, 1.974e-03, 9.43e-04]
- [-0.357, 8.889e-03, 5.244e-03, 2.291e-03]
- [-0.2063, 4.465e-03, 2.651e-03, 1.174e-03]
- [-0.06876, -8.801e-04, -5.007e-04, -2.015e-04]
note: |-
Reaction index: Chemkin #1088; RMG #1088
PDep reaction: PDepNetwork #2424
Flux pairs: C5H5-6, C4H3-3; C5H5-6, CH2-2;
- equation: C3H3-1 + CO2 (+M) <=> C3H3O-2 + CO (+M) # Reaction 1089
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-3.992, -4.778e-05, -2.93e-05, -1.384e-05]
- [10.36, 4.171e-05, 2.558e-05, 1.208e-05]
- [-0.02353, -8.939e-06, -5.482e-06, -2.588e-06]
- [-6.342e-04, 1.046e-06, 6.412e-07, 3.026e-07]
- [1.123e-03, 3.126e-07, 1.918e-07, 9.057e-08]
- [-9.032e-04, -9.263e-08, -5.681e-08, -2.682e-08]
note: |-
Reaction index: Chemkin #1089; RMG #1089
PDep reaction: PDepNetwork #308
Flux pairs: C3H3-1, C3H3O-2; CO2, CO;
- equation: C4H7-2 + O2 (+M) <=> C3H5O2 + CH2-2 (+M) # Reaction 1090
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-22.82, -6.798e-03, -4.144e-03, -1.934e-03]
- [29.89, 4.28e-03, 2.596e-03, 1.2e-03]
- [-0.06679, -2.354e-03, -1.425e-03, -6.554e-04]
- [-0.05492, 1.257e-03, 7.605e-04, 3.495e-04]
- [-0.03064, 8.266e-04, 5.072e-04, 2.397e-04]
- [-0.01604, 9.253e-04, 5.624e-04, 2.61e-04]
note: |-
Reaction index: Chemkin #1090; RMG #1090
PDep reaction: PDepNetwork #2049
Flux pairs: C4H7-2, C3H5O2; O2, CH2-2;
- equation: C4H7-2 + O2 (+M) <=> C4H6-1 + HO2 (+M) # Reaction 1091
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [0.9509, -0.04388, -0.02542, -0.01071]
- [9.058, 0.05173, 0.02934, 0.0118]
- [0.2463, -0.0171, -9.167e-03, -3.205e-03]
- [0.09369, 5.552e-03, 2.827e-03, 8.566e-04]
- [0.03398, 9.061e-04, 7.595e-04, 5.188e-04]
- [0.01204, 2.16e-03, 1.186e-03, 4.485e-04]
note: |-
Reaction index: Chemkin #1091; RMG #1091
PDep reaction: PDepNetwork #2049
Flux pairs: C4H7-2, C4H6-1; O2, HO2;
- equation: C5H5-8 (+M) <=> C3H3-2 + C2H2-1 (+M) # Reaction 1092
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-19.02, 0.3883, -0.1756, -0.01786]
- [26.34, 0.7044, -0.01827, -9.007e-03]
- [-0.5717, 0.1892, 0.0407, -0.01744]
- [-0.2042, 0.02433, 0.04682, 2.769e-03]
- [-0.07289, 3.794e-03, 0.0164, 9.092e-03]
- [-0.0556, 0.01229, 7.018e-04, 3.804e-03]
note: |-
Reaction index: Chemkin #1092; RMG #1092
PDep reaction: PDepNetwork #2319
Flux pairs: C5H5-8, C3H3-2; C5H5-8, C2H2-1;
- equation: C5H5-8 (+M) <=> C4H3-1 + CH2-2 (+M) # Reaction 1093
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-42.22, 1.263, -0.112, -0.0302]
- [44.5, 0.2393, 0.09972, 0.01657]
- [-0.1857, -0.03374, -5.268e-03, 5.933e-03]
- [-0.05624, -0.01521, -8.706e-03, -2.599e-03]
- [-0.05709, 7.556e-03, 2.823e-03, 3.036e-05]
- [-0.07483, 8.818e-03, 4.913e-03, 1.769e-03]
note: |-
Reaction index: Chemkin #1093; RMG #1093
PDep reaction: PDepNetwork #2319
Flux pairs: C5H5-8, C4H3-1; C5H5-8, CH2-2;
- equation: CH2-2 + C2H2-1 (+M) <=> C3H3-3 + H (+M) # Reaction 1094
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [0.6862, -6.346e-05, -3.892e-05, -1.837e-05]
- [6.291, 7.316e-05, 4.487e-05, 2.118e-05]
- [0.2127, -4.811e-06, -2.949e-06, -1.392e-06]
- [0.07702, -4.385e-06, -2.689e-06, -1.27e-06]
- [0.01665, -1.339e-06, -8.213e-07, -3.879e-07]
- [-6.351e-04, -1.246e-07, -7.642e-08, -3.611e-08]
note: |-
Reaction index: Chemkin #1094; RMG #1094
PDep reaction: PDepNetwork #1100
Flux pairs: C2H2-1, C3H3-3; CH2-2, H;
- equation: CH2-2 + C2H2-1 (+M) <=> C3H4-6 (+M) # Reaction 1095
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [13.35, -4.581e-04, -2.808e-04, -1.325e-04]
- [-0.2866, 5.285e-04, 3.239e-04, 1.528e-04]
- [-0.07797, -3.394e-05, -2.075e-05, -9.743e-06]
- [-0.02707, -3.011e-05, -1.847e-05, -8.717e-06]
- [-0.01056, -1.001e-05, -6.138e-06, -2.901e-06]
- [-4.364e-03, -1.658e-06, -1.018e-06, -4.815e-07]
note: |-
Reaction index: Chemkin #1095; RMG #1095
PDep reaction: PDepNetwork #1100
Flux pairs: CH2-2, C3H4-6; C2H2-1, C3H4-6;
- equation: CH2-2 + C2H2-1 (+M) <=> C3H4-5 (+M) # Reaction 1096
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.887, 1.5, -2.973e-04, -1.402e-04]
- [-1.36, 5.345e-04, 3.276e-04, 1.545e-04]
- [-0.5317, -2.026e-05, -1.237e-05, -5.785e-06]
- [-0.2093, -2.527e-05, -1.55e-05, -7.313e-06]
- [-0.06843, -1.041e-05, -6.383e-06, -3.015e-06]
- [-0.0104, -3.287e-06, -2.017e-06, -9.53e-07]
note: |-
Reaction index: Chemkin #1096; RMG #1096
PDep reaction: PDepNetwork #1100
Flux pairs: CH2-2, C3H4-5; C2H2-1, C3H4-5;
- equation: C3H4-6 (+M) <=> C3H4-5 (+M) # Reaction 1097
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.996, 1.127, -0.1443, -0.02107]
- [2.145, 0.2861, 0.09228, -4.386e-04]
- [-0.1841, 0.02915, 0.01749, 5.739e-03]
- [-0.0306, -0.0114, -1.638e-03, 1.941e-03]
- [-0.06253, 0.02053, 4.781e-03, -5.715e-04]
- [-0.05579, 8.654e-03, 5.536e-03, 2.044e-03]
note: |-
Reaction index: Chemkin #1097; RMG #1097
PDep reaction: PDepNetwork #2425
Flux pairs: C3H4-6, C3H4-5;
- equation: C3H3-3 + CHO <=> C3H4-5 + CO # Reaction 1098
rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1098; RMG #1098
Template reaction: CO_Disproportionation
Flux pairs: C3H3-3, C3H4-5; CHO, CO;
Estimated using template [Cd_rad;HCO] for rate rule [Cd_rad/NonDeC;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation
- equation: C3H4-5 (+M) <=> C3H3-3 + H (+M) # Reaction 1099
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-32.57, 1.5, -4.199e-05, -1.982e-05]
- [34.17, 7.469e-05, 4.581e-05, 2.163e-05]
- [-0.4275, -2.008e-06, -1.23e-06, -5.799e-07]
- [-0.1947, -3.564e-06, -2.186e-06, -1.032e-06]
- [-0.06587, -1.624e-06, -9.96e-07, -4.703e-07]
- [-0.0105, -5.105e-07, -3.131e-07, -1.479e-07]
note: |-
Reaction index: Chemkin #1099; RMG #1099
PDep reaction: PDepNetwork #2427
Flux pairs: C3H4-5, C3H3-3; C3H4-5, H;
- equation: C3H3-3 + HO2 <=> C3H4-5 + O2 # Reaction 1100
rate-constant: {A: 0.03677749, b: 4.051, Ea: 0.898}
note: |-
Reaction index: Chemkin #1100; RMG #1100
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C3H3-3, C3H4-5;
Estimated using template [X_H;Cd_rad/NonDeC] for rate rule [Orad_O_H;Cd_rad/NonDeC]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C3H3-3 + CHO2-1 <=> C3H4-5 + CO2 # Reaction 1101
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1101; RMG #1101
Template reaction: Disproportionation
Flux pairs: C3H3-3, C3H4-5; CHO2-1, CO2;
Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/NonDeC;O_COrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C3H3-3 + CHO2-2 <=> C3H4-5 + CO2 # Reaction 1102
rate-constant: {A: 6.459636e+12, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #1102; RMG #1102
Template reaction: Disproportionation
Flux pairs: C3H3-3, C3H4-5; CHO2-2, CO2;
Estimated using template [Cd_rad;XH_s_Rrad] for rate rule [Cd_rad/NonDeC;COpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H3-3 + C2H3 <=> C3H4-5 + C2H2-1 # Reaction 1103
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1103; RMG #1103
Template reaction: Disproportionation
Flux pairs: C3H3-3, C3H4-5; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H4-5 + CH3 <=> C3H3-3 + CH4 # Reaction 1104
rate-constant: {A: 0.0183, b: 4.34, Ea: 8.4}
note: |-
Reaction index: Chemkin #1104; RMG #1104
Template reaction: H_Abstraction
Flux pairs: CH3, CH4; C3H4-5, C3H3-3;
Exact match found for rate rule [Cd/H/NonDeC;C_methyl]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H4-5 + H <=> C3H3-3 + H2 # Reaction 1105
rate-constant: {A: 0.772, b: 4.34, Ea: 6.3}
note: |-
Reaction index: Chemkin #1105; RMG #1105
Template reaction: H_Abstraction
Flux pairs: H, H2; C3H4-5, C3H3-3;
Exact match found for rate rule [Cd/H/NonDeC;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H3-3 + CH3O-2 <=> C3H4-5 + CH2O # Reaction 1106
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1106; RMG #1106
Template reaction: Disproportionation
Flux pairs: C3H3-3, C3H4-5; CH3O-2, CH2O;
Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeC;O_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H3-3 + CH3O-1 <=> C3H4-5 + CH2O # Reaction 1107
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1107; RMG #1107
Template reaction: Disproportionation
Flux pairs: C3H3-3, C3H4-5; CH3O-1, CH2O;
Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Orad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3-3 + C2H5 <=> C3H4-5 + C2H4-1 # Reaction 1108
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1108; RMG #1108
Template reaction: Disproportionation
Flux pairs: C3H3-3, C3H4-5; C2H5, C2H4-1;
Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-1 + C3H3-3 <=> C3H4-5 + C3H4-1 # Reaction 1109
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1109; RMG #1109
Template reaction: Disproportionation
Flux pairs: C3H3-3, C3H4-5; C3H5-1, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.60555127546
family: Disproportionation
- equation: C3H5-2 + C3H3-3 <=> C3H4-5 + C3H4-1 # Reaction 1110
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1110; RMG #1110
Template reaction: Disproportionation
Flux pairs: C3H3-3, C3H4-5; C3H5-2, C3H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H5-2 + C3H3-3 <=> C3H4-5 + C3H4-3 # Reaction 1111
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1111; RMG #1111
Template reaction: Disproportionation
Flux pairs: C3H3-3, C3H4-5; C3H5-2, C3H4-3;
Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Cdrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-3 + C3H3-3 <=> C3H4-5 + C3H4-3 # Reaction 1112
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1112; RMG #1112
Template reaction: Disproportionation
Flux pairs: C3H3-3, C3H4-5; C3H5-3, C3H4-3;
Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H3-3 + C2H3O-1 <=> C3H4-5 + C2H2O-1 # Reaction 1113
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1113; RMG #1113
Template reaction: Disproportionation
Flux pairs: C3H3-3, C3H4-5; C2H3O-1, C2H2O-1;
Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/NonDeC;Cmethyl_COrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3-3 + C2H3O-2 <=> C3H4-5 + C2H2O-1 # Reaction 1114
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1114; RMG #1114
Template reaction: Disproportionation
Flux pairs: C3H3-3, C3H4-5; C2H3O-2, C2H2O-1;
Estimated using template [Cd_rad;Cdpri_Rrad] for rate rule [Cd_rad/NonDeC;Cdpri_Orad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C3H3-1 + HO (+M) <=> C3H3O-2 + H (+M) # Reaction 1115
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.22, -0.2358, -0.1062, -0.02465]
- [3.372, 0.2641, 0.1094, 0.01797]
- [0.4634, -7.134e-03, 8.05e-03, 9.829e-03]
- [0.09031, -0.02485, -0.0119, -2.478e-03]
- [0.01019, -7.885e-03, -5.644e-03, -2.942e-03]
- [-5.018e-03, 1.339e-03, 5.489e-05, -6.093e-04]
note: |-
Reaction index: Chemkin #1115; RMG #1115
PDep reaction: PDepNetwork #322
Flux pairs: C3H3-1, C3H3O-2; HO, H;
- equation: C3H4-5 + H (+M) <=> C3H5-3 (+M) # Reaction 1116
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.11, -0.5037, -0.1966, 2.658e-03]
- [1.259, 0.6652, 0.02589, -0.0259]
- [-0.08131, 0.2763, 0.01144, 4.56e-03]
- [-0.2045, 0.07104, -6.426e-03, 9.788e-03]
- [-0.118, 0.03667, -0.01147, -1.192e-04]
- [-0.04521, 0.02658, -2.956e-03, -4.647e-03]
note: |-
Reaction index: Chemkin #1116; RMG #1116
PDep reaction: PDepNetwork #2486
Flux pairs: C3H4-5, C3H5-3; H, C3H5-3;
- equation: HO + C2H2-1 <=> C2H3O-3 # Reaction 1117
type: pressure-dependent-Arrhenius
rate-constants:
- {P: 0.01 atm, A: 2.873e+64, b: -18.57, Ea: 10.01}
- {P: 0.01 atm, A: 2.638e+33, b: -7.36, Ea: 6.393}
- {P: 0.025 atm, A: 4.691e+59, b: -16.87, Ea: 9.088}
- {P: 0.025 atm, A: 4.378e+32, b: -7.02, Ea: 5.934}
- {P: 0.1 atm, A: 1.241e+28, b: -5.56, Ea: 3.724}
- {P: 0.1 atm, A: 6.383e+42, b: -9.96, Ea: 11.738}
- {P: 1.0 atm, A: 1.903e+44, b: -11.38, Ea: 6.299}
- {P: 1.0 atm, A: 3.487e+31, b: -6.2, Ea: 6.635}
- {P: 10.0 atm, A: 1.487e+24, b: -4.06, Ea: 3.261}
- {P: 10.0 atm, A: 4.505e+31, b: -5.92, Ea: 8.762}
- {P: 100.0 atm, A: 6.203e+20, b: -2.8, Ea: 2.832}
- {P: 100.0 atm, A: 1.602e+29, b: -4.91, Ea: 9.735}
note: |-
Reaction index: Chemkin #1117; RMG #1117
Library reaction: 2005_Senosiain_OH_C2H2
Flux pairs: HO, C2H3O-3; C2H2-1, C2H3O-3;
- equation: C2H4O-2 + O2 <=> C2H3O-3 + HO2 # Reaction 1118
rate-constant: {A: 3.55e+13, b: 0.0, Ea: 64.204}
note: |-
Reaction index: Chemkin #1118; RMG #1118
Template reaction: H_Abstraction
Flux pairs: O2, HO2; C2H4O-2, C2H3O-3;
From training reaction 219 used for Cd/H2/NonDeC;O2b
Exact match found for rate rule [Cd/H2/NonDeC;O2b]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C2H3O-3 + CHO <=> C2H4O-2 + CO # Reaction 1119
rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1119; RMG #1119
Template reaction: CO_Disproportionation
Flux pairs: C2H3O-3, C2H4O-2; CHO, CO;
From training reaction 6 used for Cd_pri_rad;HCO
Exact match found for rate rule [Cd_pri_rad;HCO]
Euclidian distance = 0
family: CO_Disproportionation
- equation: C2H3O-3 + CHO2-1 <=> C2H4O-2 + CO2 # Reaction 1120
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1120; RMG #1120
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C2H4O-2; CHO2-1, CO2;
Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C2H3O-3 + CHO2-2 <=> C2H4O-2 + CO2 # Reaction 1121
rate-constant: {A: 6.459636e+12, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #1121; RMG #1121
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C2H4O-2; CHO2-2, CO2;
Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C2H3O-3 + CH4 <=> C2H4O-2 + CH3 # Reaction 1122
rate-constant: {A: 0.02236, b: 4.34, Ea: 5.7}
note: |-
Reaction index: Chemkin #1122; RMG #1122
Template reaction: H_Abstraction
Flux pairs: CH4, CH3; C2H3O-3, C2H4O-2;
Exact match found for rate rule [C_methane;Cd_pri_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: CH3O-2 + C2H3O-3 <=> C2H4O-2 + CH2O # Reaction 1123
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1123; RMG #1123
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C2H4O-2; CH3O-2, CH2O;
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: CH3O-1 + C2H3O-3 <=> C2H4O-2 + CH2O # Reaction 1124
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1124; RMG #1124
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C2H4O-2; CH3O-1, CH2O;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H5 + C2H3O-3 <=> C2H4O-2 + C2H4-1 # Reaction 1125
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1125; RMG #1125
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C2H4O-2; C2H5, C2H4-1;
Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H4O-2 (+M) <=> C2H3O-3 + H (+M) # Reaction 1126
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-31.38, 0.5785, -0.1233, 0.02168]
- [36.88, 0.4014, -0.03364, -0.02604]
- [-0.333, 0.221, 0.02212, -0.01896]
- [-0.1695, 0.08215, 0.02716, -2.817e-03]
- [-0.07055, 0.01074, 0.01501, 3.465e-03]
- [-0.01954, -0.01386, 4.262e-03, 3.666e-03]
note: |-
Reaction index: Chemkin #1126; RMG #1126
PDep reaction: PDepNetwork #376
Flux pairs: C2H4O-2, C2H3O-3; C2H4O-2, H;
- equation: C2H3 + C2H3O-3 <=> C2H4O-2 + C2H2-1 # Reaction 1127
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1127; RMG #1127
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C2H4O-2; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H5-1 + C2H3O-3 <=> C2H4O-2 + C3H4-1 # Reaction 1128
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1128; RMG #1128
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C2H4O-2; C3H5-1, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H5-2 + C2H3O-3 <=> C2H4O-2 + C3H4-1 # Reaction 1129
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1129; RMG #1129
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C2H4O-2; C3H5-2, C3H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H5-2 + C2H3O-3 <=> C2H4O-2 + C3H4-3 # Reaction 1130
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1130; RMG #1130
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C3H4-3; C3H5-2, C2H4O-2;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-3 + C2H3O-3 <=> C2H4O-2 + C3H4-3 # Reaction 1131
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1131; RMG #1131
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C3H4-3; C3H5-3, C2H4O-2;
Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C2H3O-3 + CH3 <=> C2H2O-2 + CH4 # Reaction 1132
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1132; RMG #1132
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C2H3O-3, C2H2O-2;
Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C2H3O-3 + C2H <=> C2H2O-2 + C2H2-1 # Reaction 1133
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1133; RMG #1133
Template reaction: Disproportionation
Flux pairs: C2H, C2H2O-2; C2H3O-3, C2H2-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C2H3O-3 + H <=> C2H2O-2 + H2 # Reaction 1134
rate-constant: {A: 3.394113e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #1134; RMG #1134
Template reaction: Disproportionation
Flux pairs: H, H2; C2H3O-3, C2H2O-2;
Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C2H3O-3 + HO <=> C2H2O-2 + H2O # Reaction 1135
rate-constant: {A: 1.697056e+06, b: 2.0, Ea: -1.19}
note: |-
Reaction index: Chemkin #1135; RMG #1135
Template reaction: Disproportionation
Flux pairs: HO, H2O; C2H3O-3, C2H2O-2;
Estimated using template [O_pri_rad;CH_d_Rrad] for rate rule [O_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C2H2O-1 + H (+M) <=> C2H3O-3 (+M) # Reaction 1136
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-0.619, -7.85e-03, -4.775e-03, -2.219e-03]
- [11.7, 6.865e-03, 4.164e-03, 1.924e-03]
- [0.1867, -2.451e-04, -1.411e-04, -5.82e-05]
- [0.04859, -6.274e-04, -3.815e-04, -1.772e-04]
- [0.04434, -2.244e-04, -1.376e-04, -6.49e-05]
- [0.0186, -5.993e-05, -3.626e-05, -1.667e-05]
note: |-
Reaction index: Chemkin #1136; RMG #1136
PDep reaction: PDepNetwork #790
Flux pairs: C2H2O-1, C2H3O-3; H, C2H3O-3;
- equation: C2H3O-3 + CH2-1 <=> C2H2O-2 + CH3 # Reaction 1137
rate-constant: {A: 1.7e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #1137; RMG #1137
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C2H3O-3, C2H2O-2;
Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C2H3 + C2H3O-3 <=> C2H4-1 + C2H2O-2 # Reaction 1138
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1138; RMG #1138
Template reaction: Disproportionation
Flux pairs: C2H3, C2H2O-2; C2H3O-3, C2H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C2H4O-2 + H <=> C2H3O-3 + H2 # Reaction 1139
rate-constant: {A: 120.0, b: 3.62, Ea: 11.266}
note: |-
Reaction index: Chemkin #1139; RMG #1139
Template reaction: H_Abstraction
Flux pairs: H, H2; C2H4O-2, C2H3O-3;
From training reaction 217 used for Cd/H2/NonDeC;H_rad
Exact match found for rate rule [Cd/H2/NonDeC;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C2H3O-3 + CHO <=> C2H2O-2 + CH2O # Reaction 1140
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1140; RMG #1140
Template reaction: Disproportionation
Flux pairs: CHO, C2H2O-2; C2H3O-3, CH2O;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [CO_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H3-1 + C2H3O-3 <=> C3H4-1 + C2H2O-2 # Reaction 1141
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1141; RMG #1141
Template reaction: Disproportionation
Flux pairs: C3H3-1, C2H2O-2; C2H3O-3, C3H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H3-2 + C2H3O-3 <=> C3H4-1 + C2H2O-2 # Reaction 1142
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1142; RMG #1142
Template reaction: Disproportionation
Flux pairs: C3H3-2, C2H2O-2; C2H3O-3, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C2H5 + C2H3O-3 <=> C2H6 + C2H2O-2 # Reaction 1143
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1143; RMG #1143
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C2H3O-3, C2H2O-2;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H3-1 + C2H3O-3 <=> C3H4-3 + C2H2O-2 # Reaction 1144
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1144; RMG #1144
Template reaction: Disproportionation
Flux pairs: C3H3-1, C2H2O-2; C2H3O-3, C3H4-3;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H3O-2 + C2H3O-3 <=> C2H4O-2 + C3H2O-1 # Reaction 1145
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1145; RMG #1145
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C3H2O-1; C3H3O-2, C2H4O-2;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C2H3O-3 (+M) <=> C2H3O-2 (+M) # Reaction 1146
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-8.305, 0.5908, -0.08271, 8.99e-03]
- [15.23, 0.6805, -6.281e-03, -0.01552]
- [-0.4094, 0.2167, 0.04604, -5.896e-03]
- [-0.1979, 0.01347, 0.02617, 3.333e-03]
- [-0.05545, -0.02681, 2.769e-03, 3.475e-03]
- [6.016e-03, -0.02044, -3.822e-03, 9.827e-04]
note: |-
Reaction index: Chemkin #1146; RMG #1146
PDep reaction: PDepNetwork #2502
Flux pairs: C2H3O-3, C2H3O-2;
- equation: C2H3O-1 + C2H3O-3 <=> C2H4O-2 + C2H2O-1 # Reaction 1147
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1147; RMG #1147
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C2H2O-1; C2H3O-1, C2H4O-2;
Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H3O-2 + C2H3O-3 <=> C2H4O-2 + C2H2O-1 # Reaction 1148
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1148; RMG #1148
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C2H2O-1; C2H3O-2, C2H4O-2;
Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C2H3O-3 + C2HO <=> C2H2O-1 + C2H2O-2 # Reaction 1149
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1149; RMG #1149
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; C2H3O-3, C2H2O-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H7-1 + C2H3O-3 <=> C2H4O-2 + C4H6-5 # Reaction 1150
rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1150; RMG #1150
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C4H6-5; C4H7-1, C2H4O-2;
Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/Cd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-2 + C2H3O-3 <=> C2H4O-2 + C4H6-5 # Reaction 1151
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1151; RMG #1151
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C4H6-5; C4H7-2, C2H4O-2;
Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H2O-2 + H (+M) <=> C2H3O-3 (+M) # Reaction 1152
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.55, 0.4053, -0.04262, 1.937e-03]
- [0.729, 0.5996, -0.03226, -4.822e-03]
- [-0.4543, 0.2693, 0.01716, -4.908e-03]
- [-0.2424, 0.06779, 0.01936, 5.987e-04]
- [-0.09075, -2.279e-03, 5.989e-03, 2.105e-03]
- [-0.01714, -0.01344, -6.921e-04, 6.365e-04]
note: |-
Reaction index: Chemkin #1152; RMG #1152
PDep reaction: PDepNetwork #1233
Flux pairs: C2H2O-2, C2H3O-3; H, C2H3O-3;
- equation: C3H3-3 (+M) <=> C3H3-4 (+M) # Reaction 1153
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-3.093, 1.484, -9.493e-03, -4.374e-03]
- [10.96, 8.623e-03, 5.188e-03, 2.359e-03]
- [-0.09829, 3.454e-03, 2.086e-03, 9.559e-04]
- [-0.01045, -5.857e-04, -3.395e-04, -1.426e-04]
- [-4.701e-03, -2.537e-04, -1.502e-04, -6.609e-05]
- [-0.01407, 4.361e-04, 2.598e-04, 1.158e-04]
note: |-
Reaction index: Chemkin #1153; RMG #1153
PDep reaction: PDepNetwork #343
Flux pairs: C3H3-3, C3H3-4;
- equation: CH2-2 + C2H2-1 (+M) <=> C3H3-4 + H (+M) # Reaction 1154
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [3.855, -2.851e-04, -1.748e-04, -8.247e-05]
- [2.084, 3.574e-04, 2.191e-04, 1.034e-04]
- [0.5227, -5.345e-05, -3.275e-05, -1.543e-05]
- [0.1532, -2.12e-05, -1.3e-05, -6.141e-06]
- [0.04055, -8.903e-07, -5.483e-07, -2.61e-07]
- [0.01046, 1.246e-06, 7.643e-07, 3.608e-07]
note: |-
Reaction index: Chemkin #1154; RMG #1154
PDep reaction: PDepNetwork #1100
Flux pairs: C2H2-1, C3H3-4; CH2-2, H;
- equation: C3H3-4 + CHO <=> C3H4-5 + CO # Reaction 1155
rate-constant: {A: 3.6e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1155; RMG #1155
Template reaction: CO_Disproportionation
Flux pairs: C3H3-4, C3H4-5; CHO, CO;
Estimated using template [C_sec_rad;HCO] for rate rule [C_rad/H/TwoDe;HCO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: CO_Disproportionation
- equation: C3H4-5 (+M) <=> C3H3-4 + H (+M) # Reaction 1156
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-27.71, 1.5, -2.243e-04, -1.058e-04]
- [28.94, 4.059e-04, 2.488e-04, 1.174e-04]
- [-0.396, -1.016e-05, -6.199e-06, -2.898e-06]
- [-0.1654, -2.331e-05, -1.429e-05, -6.746e-06]
- [-0.04893, -9.763e-06, -5.988e-06, -2.828e-06]
- [-7.835e-04, -2.127e-06, -1.305e-06, -6.17e-07]
note: |-
Reaction index: Chemkin #1156; RMG #1156
PDep reaction: PDepNetwork #2427
Flux pairs: C3H4-5, C3H3-4; C3H4-5, H;
- equation: C3H3-4 + HO2 <=> C3H4-5 + O2 # Reaction 1157
rate-constant: {A: 0.26001, b: 4.127, Ea: 22.68}
note: |-
Reaction index: Chemkin #1157; RMG #1157
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C3H3-4, C3H4-5;
Estimated using template [X_H;C_rad/H/TwoDe] for rate rule [Orad_O_H;C_rad/H/TwoDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H3-4 + CHO2-1 <=> C3H4-5 + CO2 # Reaction 1158
rate-constant: {A: 7.05e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1158; RMG #1158
Template reaction: Disproportionation
Flux pairs: C3H3-4, C3H4-5; CHO2-1, CO2;
Estimated using template [C_sec_rad;O_Rrad] for rate rule [C_rad/H/TwoDe;O_COrad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3-4 + CHO2-2 <=> C3H4-5 + CO2 # Reaction 1159
rate-constant: {A: 9.343447e+11, b: 0.0, Ea: 0.18}
note: |-
Reaction index: Chemkin #1159; RMG #1159
Template reaction: Disproportionation
Flux pairs: C3H3-4, C3H4-5; CHO2-2, CO2;
Estimated using template [C_rad/H/TwoDe;XH_s_Rrad] for rate rule [C_rad/H/TwoDe;COpri_Orad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3-4 + C2H3 <=> C3H4-5 + C2H2-1 # Reaction 1160
rate-constant: {A: 6.83052e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1160; RMG #1160
Template reaction: Disproportionation
Flux pairs: C3H3-4, C3H4-5; C2H3, C2H2-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H/TwoDe;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C3H4-5 + CH3 <=> C3H3-4 + CH4 # Reaction 1161
rate-constant: {A: 0.02002758, b: 4.34, Ea: 1.75}
note: |-
Reaction index: Chemkin #1161; RMG #1161
Template reaction: H_Abstraction
Flux pairs: CH3, CH4; C3H4-5, C3H3-4;
Estimated using an average for rate rule [C/H2/TwoDe;C_methyl]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H4-5 + H <=> C3H3-4 + H2 # Reaction 1162
rate-constant: {A: 0.8446372, b: 4.34, Ea: -0.35}
note: |-
Reaction index: Chemkin #1162; RMG #1162
Template reaction: H_Abstraction
Flux pairs: H, H2; C3H4-5, C3H3-4;
Estimated using an average for rate rule [C/H2/TwoDe;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H3-4 + CH3O-2 <=> C3H4-5 + CH2O # Reaction 1163
rate-constant: {A: 7.05e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1163; RMG #1163
Template reaction: Disproportionation
Flux pairs: C3H3-4, C3H4-5; CH3O-2, CH2O;
Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3-4 + CH3O-1 <=> C3H4-5 + CH2O # Reaction 1164
rate-constant: {A: 4.5e+11, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1164; RMG #1164
Template reaction: Disproportionation
Flux pairs: C3H3-4, C3H4-5; CH3O-1, CH2O;
Estimated using template [C_rad/H/TwoDe;Cmethyl_Rrad] for rate rule [C_rad/H/TwoDe;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 9.0
family: Disproportionation
- equation: C3H3-4 + C2H5 <=> C3H4-5 + C2H4-1 # Reaction 1165
rate-constant: {A: 4.5e+11, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1165; RMG #1165
Template reaction: Disproportionation
Flux pairs: C3H3-4, C3H4-5; C2H5, C2H4-1;
Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 9.0
family: Disproportionation
- equation: C3H5-1 + C3H3-4 <=> C3H4-5 + C3H4-1 # Reaction 1166
rate-constant: {A: 3.41526e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1166; RMG #1166
Template reaction: Disproportionation
Flux pairs: C3H3-4, C3H4-5; C3H5-1, C3H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + C3H3-4 <=> C3H4-5 + C3H4-1 # Reaction 1167
rate-constant: {A: 6.83052e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1167; RMG #1167
Template reaction: Disproportionation
Flux pairs: C3H3-4, C3H4-5; C3H5-2, C3H4-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H/TwoDe;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C3H5-2 + C3H3-4 <=> C3H4-5 + C3H4-3 # Reaction 1168
rate-constant: {A: 4.5e+11, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1168; RMG #1168
Template reaction: Disproportionation
Flux pairs: C3H3-4, C3H4-5; C3H5-2, C3H4-3;
Estimated using template [C_rad/H/TwoDe;Cmethyl_Rrad] for rate rule [C_rad/H/TwoDe;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 9.0
family: Disproportionation
- equation: C3H5-3 + C3H3-4 <=> C3H4-5 + C3H4-3 # Reaction 1169
rate-constant: {A: 1.374e+13, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1169; RMG #1169
Template reaction: Disproportionation
Flux pairs: C3H3-4, C3H4-5; C3H5-3, C3H4-3;
Estimated using template [C_sec_rad;Cdpri_Csrad] for rate rule [C_rad/H/TwoDe;Cdpri_Csrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3-4 + C2H3O-1 <=> C3H4-5 + C2H2O-1 # Reaction 1170
rate-constant: {A: 4.5e+11, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1170; RMG #1170
Template reaction: Disproportionation
Flux pairs: C3H3-4, C3H4-5; C2H3O-1, C2H2O-1;
Estimated using template [C_rad/H/TwoDe;Cmethyl_Rrad] for rate rule [C_rad/H/TwoDe;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 9.0
family: Disproportionation
- equation: C3H3-4 + C2H3O-2 <=> C3H4-5 + C2H2O-1 # Reaction 1171
rate-constant: {A: 1.374e+13, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1171; RMG #1171
Template reaction: Disproportionation
Flux pairs: C3H3-4, C3H4-5; C2H3O-2, C2H2O-1;
Estimated using template [C_sec_rad;Cdpri_Rrad] for rate rule [C_rad/H/TwoDe;Cdpri_Orad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H4-5 + HO <=> C3H3-4 + H2O # Reaction 1172
rate-constant: {A: 6.121642e+04, b: 2.513, Ea: -1.885}
note: |-
Reaction index: Chemkin #1172; RMG #1172
Template reaction: H_Abstraction
Flux pairs: C3H4-5, C3H3-4; HO, H2O;
Estimated using template [C_sec;O_pri_rad] for rate rule [C/H2/TwoDe;O_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C4H4-2 (+M) <=> C4H4-1 (+M) # Reaction 1173
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.239, 0.4325, -0.1183, 5.495e-03]
- [3.619, 0.4477, -0.07848, -0.01898]
- [-0.2413, 0.1151, -1.381e-03, -0.01124]
- [-0.06086, 9.168e-03, 7.173e-03, -2.291e-03]
- [-0.02987, 9.535e-03, 2.492e-03, -1.15e-03]
- [-0.03026, 0.02055, 1.8e-03, -2.069e-03]
note: |-
Reaction index: Chemkin #1173; RMG #1173
PDep reaction: PDepNetwork #2510
Flux pairs: C4H4-2, C4H4-1;
- equation: C3H4-5 + C2H <=> C3H3-4 + C2H2-1 # Reaction 1174
rate-constant: {A: 1.21e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1174; RMG #1174
Template reaction: H_Abstraction
Flux pairs: C3H4-5, C3H3-4; C2H, C2H2-1;
Estimated using template [C_sec;Ct_rad] for rate rule [C/H2/TwoDe;Ct_rad/Ct]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C4H2-1 + CH3 (+M) <=> C5H4-1 + H (+M) # Reaction 1175
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.559, -0.618, -0.01729, -0.03776]
- [5.048, 0.1432, -0.01337, 0.0502]
- [0.5031, 0.3148, -0.06996, -6.071e-03]
- [-0.04569, 0.1947, 0.038, -0.02365]
- [-0.03671, 0.0101, 0.05028, 3.59e-04]
- [6.297e-03, -0.05272, 0.01123, 9.66e-03]
note: |-
Reaction index: Chemkin #1175; RMG #1175
PDep reaction: PDepNetwork #1344
Flux pairs: C4H2-1, C5H4-1; CH3, H;
- equation: C5H4-1 + H (+M) <=> C5H5-8 (+M) # Reaction 1176
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.88, -0.8632, -0.08254, 5.167e-03]
- [1.828, 0.9481, -0.08289, -4.671e-03]
- [-0.1981, 0.4057, 4.408e-03, -6.868e-03]
- [-0.2602, 0.07771, 0.0129, 2.923e-03]
- [-0.1002, -4.055e-03, -7.658e-03, 4.716e-03]
- [-7.217e-03, 9.63e-03, -0.01134, -5.258e-04]
note: |-
Reaction index: Chemkin #1176; RMG #1176
PDep reaction: PDepNetwork #2523
Flux pairs: C5H4-1, C5H5-8; H, C5H5-8;
- equation: C5H4-1 + H (+M) <=> C5H5-6 (+M) # Reaction 1177
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.55, 0.2834, -0.03406, -8.779e-04]
- [0.3729, 0.498, -0.05268, -3.244e-03]
- [-0.2669, 0.3329, -0.01921, -5.41e-03]
- [-0.1971, 0.1581, 8.102e-03, -4.958e-03]
- [-0.09088, 0.0393, 0.0164, -1.961e-03]
- [-0.02334, -0.01073, 0.01033, 9.473e-04]
note: |-
Reaction index: Chemkin #1177; RMG #1177
PDep reaction: PDepNetwork #2523
Flux pairs: C5H4-1, C5H5-6; H, C5H5-6;
- equation: C5H5-6 + CH3 <=> C5H4-1 + CH4 # Reaction 1178
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1178; RMG #1178
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C5H5-6, C5H4-1;
Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C5H5-6 + C2H <=> C5H4-1 + C2H2-1 # Reaction 1179
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1179; RMG #1179
Template reaction: Disproportionation
Flux pairs: C2H, C5H4-1; C5H5-6, C2H2-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H5-6 + CH2-1 <=> C5H4-1 + CH3 # Reaction 1180
rate-constant: {A: 1.7e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #1180; RMG #1180
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C5H5-6, C5H4-1;
Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C5H5-6 + H <=> C5H4-1 + H2 # Reaction 1181
rate-constant: {A: 3.394113e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #1181; RMG #1181
Template reaction: Disproportionation
Flux pairs: H, H2; C5H5-6, C5H4-1;
Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C5H5-6 + HO <=> C5H4-1 + H2O # Reaction 1182
rate-constant: {A: 1.697056e+06, b: 2.0, Ea: -1.19}
note: |-
Reaction index: Chemkin #1182; RMG #1182
Template reaction: Disproportionation
Flux pairs: HO, H2O; C5H5-6, C5H4-1;
Estimated using template [O_pri_rad;CH_d_Rrad] for rate rule [O_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C5H5-6 + C2H3 <=> C5H4-1 + C2H4-1 # Reaction 1183
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1183; RMG #1183
Template reaction: Disproportionation
Flux pairs: C2H3, C5H4-1; C5H5-6, C2H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H4-1 (+M) <=> C3H3-2 + C2H (+M) # Reaction 1184
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-49.79, 1.233, -0.1204, -0.02782]
- [53.08, 0.2431, 0.09868, 0.01436]
- [-0.6242, 0.03191, 0.02329, 0.01139]
- [-0.244, -8.011e-03, -1.462e-03, 1.773e-03]
- [-0.05852, -9.411e-03, -4.983e-03, -1.526e-03]
- [0.01082, -4.986e-03, -3.165e-03, -1.482e-03]
note: |-
Reaction index: Chemkin #1184; RMG #1184
PDep reaction: PDepNetwork #2513
Flux pairs: C5H4-1, C3H3-2; C5H4-1, C2H;
- equation: C5H4-1 (+M) <=> C4H2-1 + CH2-2 (+M) # Reaction 1185
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-32.89, 0.4526, -0.0944, 0.01409]
- [38.05, 0.5809, -0.04764, -0.01622]
- [-0.4693, 0.2785, 0.02441, -0.01811]
- [-0.2844, 0.08544, 0.03563, -5.525e-03]
- [-0.1239, -2.556e-03, 0.02028, 3.44e-03]
- [-0.03568, -0.02677, 4.316e-03, 5.223e-03]
note: |-
Reaction index: Chemkin #1185; RMG #1185
PDep reaction: PDepNetwork #2513
Flux pairs: C5H4-1, C4H2-1; C5H4-1, CH2-2;
- equation: C5H4-1 (+M) <=> C4H2-2 + CH2-2 (+M) # Reaction 1186
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-51.27, 1.18, -0.1495, -0.0393]
- [52.96, 0.2407, 0.0937, 0.01056]
- [-0.4754, 0.01957, 0.01731, 9.389e-03]
- [-0.2163, -4.141e-03, 9.826e-04, 2.975e-03]
- [-0.05783, -7.556e-04, -1.587e-04, 3.794e-04]
- [5.823e-03, 5.523e-04, -1.451e-04, -3.716e-04]
note: |-
Reaction index: Chemkin #1186; RMG #1186
PDep reaction: PDepNetwork #2513
Flux pairs: C5H4-1, C4H2-2; C5H4-1, CH2-2;
- equation: C5H4-1 + H (+M) <=> C3H4-1 + C2H (+M) # Reaction 1187
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [1.732, -0.1668, -0.08113, -0.02302]
- [10.44, 0.1893, 0.08822, 0.02192]
- [-0.2002, -2.301e-03, 3.43e-03, 4.481e-03]
- [-0.08537, -0.02086, -0.01017, -2.729e-03]
- [-0.03142, -6.227e-03, -3.949e-03, -1.844e-03]
- [-0.01026, 2.339e-03, 8.685e-04, -9.599e-06]
note: |-
Reaction index: Chemkin #1187; RMG #1187
PDep reaction: PDepNetwork #2523
Flux pairs: C5H4-1, C3H4-1; H, C2H;
- equation: C4H4-3 (+M) <=> C4H4-1 (+M) # Reaction 1188
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.135, 0.8857, -0.1457, -5.975e-03]
- [1.951, 0.4662, 0.04867, -0.02581]
- [-0.1897, 0.05176, 0.032, 4.511e-03]
- [-0.06881, 3.592e-03, 0.01051, 3.96e-03]
- [-0.0573, 0.01435, 5.92e-03, 2.132e-03]
- [-0.04305, 0.01252, 3.275e-03, 1.909e-03]
note: |-
Reaction index: Chemkin #1188; RMG #1188
PDep reaction: PDepNetwork #2596
Flux pairs: C4H4-3, C4H4-1;
- equation: C5H5-6 + C2H5 <=> C5H4-1 + C2H6 # Reaction 1189
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1189; RMG #1189
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C5H5-6, C5H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H5-6 + C2HO <=> C5H4-1 + C2H2O-1 # Reaction 1190
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1190; RMG #1190
Template reaction: Disproportionation
Flux pairs: C2HO, C5H4-1; C5H5-6, C2H2O-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H2-1 + CH3 (+M) <=> C5H4-2 + H (+M) # Reaction 1191
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-0.503, -1.43, -0.2231, -0.01875]
- [10.94, 1.229, 0.1031, -7.281e-03]
- [0.3929, 0.2024, 0.03522, -2.164e-03]
- [0.01648, -0.0241, 0.04171, 3.254e-03]
- [0.02527, -0.03725, 0.01718, 6.849e-03]
- [0.02644, -9.017e-03, -3.569e-03, 5.143e-03]
note: |-
Reaction index: Chemkin #1191; RMG #1191
PDep reaction: PDepNetwork #1330
Flux pairs: C4H2-1, C5H4-2; CH3, H;
- equation: C5H5-8 (+M) <=> C5H4-2 + H (+M) # Reaction 1192
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-18.23, 0.4823, -0.07714, 5.127e-03]
- [25.23, 0.6691, -0.06041, -0.01352]
- [-0.1817, 0.2565, 0.03047, -0.01866]
- [-0.09109, 0.02406, 0.04184, -4.284e-03]
- [-0.03091, -0.02406, 0.01586, 6.251e-03]
- [-0.03255, -5.641e-03, 3.295e-05, 5.831e-03]
note: |-
Reaction index: Chemkin #1192; RMG #1192
PDep reaction: PDepNetwork #2319
Flux pairs: C5H5-8, C5H4-2; C5H5-8, H;
- equation: C5H4-2 (+M) <=> C5H4-1 (+M) # Reaction 1193
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-3.746, 0.1666, -0.03162, 2.471e-03]
- [12.96, 0.303, -0.05413, 3.41e-03]
- [-0.1768, 0.2264, -0.0323, 2.015e-04]
- [-0.1557, 0.1349, -9.241e-03, -2.132e-03]
- [-0.09923, 0.058, 5.98e-03, -2.275e-03]
- [-0.05081, 0.01036, 0.01112, -8.775e-04]
note: |-
Reaction index: Chemkin #1193; RMG #1193
PDep reaction: PDepNetwork #2605
Flux pairs: C5H4-2, C5H4-1;
- equation: C2H3 + CO2 (+M) <=> C2H3O-2 + CO (+M) # Reaction 1194
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.164, -7.768e-04, -4.761e-04, -2.245e-04]
- [1.562, 2.439e-04, 1.494e-04, 7.042e-05]
- [0.01112, -2.776e-04, -1.7e-04, -8.01e-05]
- [1.898e-03, -4.577e-05, -2.806e-05, -1.324e-05]
- [4.82e-04, -3.482e-05, -2.132e-05, -1.003e-05]
- [-1.054e-04, -1.601e-05, -9.807e-06, -4.619e-06]
note: |-
Reaction index: Chemkin #1194; RMG #1194
PDep reaction: PDepNetwork #291
Flux pairs: C2H3, C2H3O-2; CO2, CO;
- equation: C3H3-1 + HO (+M) <=> C3H4O-5 (+M) # Reaction 1195
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.33, -1.074, -0.07035, 0.01058]
- [0.6521, 0.6176, -0.04676, -8.366e-03]
- [-6.136e-03, 0.32, 0.022, -0.01476]
- [-0.1438, 0.1031, 0.03808, -5.792e-03]
- [-0.1218, -3.725e-03, 0.02317, 2.862e-03]
- [-0.07032, -0.03347, 4.682e-03, 5.046e-03]
note: |-
Reaction index: Chemkin #1195; RMG #1195
PDep reaction: PDepNetwork #323
Flux pairs: C3H3-1, C3H4O-5; HO, C3H4O-5;
- equation: C5H5-6 + CHO <=> C5H4-1 + CH2O # Reaction 1196
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1196; RMG #1196
Template reaction: Disproportionation
Flux pairs: CHO, C5H4-1; C5H5-6, CH2O;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [CO_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H5-8 (+M) <=> C3H4-3 + C2H (+M) # Reaction 1197
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-25.77, -0.1193, -0.3154, 0.01968]
- [30.81, 1.057, 0.01167, -0.07216]
- [-0.2105, 0.1738, 0.1, -7.877e-03]
- [-0.1109, -0.04419, 0.02999, 0.01657]
- [-0.04281, -4.961e-03, -4.466e-03, 5.287e-03]
- [-0.03436, 0.03816, 4.189e-04, -3.346e-03]
note: |-
Reaction index: Chemkin #1197; RMG #1197
PDep reaction: PDepNetwork #2319
Flux pairs: C5H5-8, C3H4-3; C5H5-8, C2H;
- equation: C5H4-1 + H (+M) <=> C4H3-3 + CH2-2 (+M) # Reaction 1198
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-14.29, -0.02115, -8.838e-03, -4.352e-03]
- [24.64, 0.01752, 8.809e-03, 5.211e-03]
- [-0.02435, -2.027e-03, -2.829e-03, -1.192e-03]
- [-0.03898, -5.189e-04, -5.881e-04, -7.092e-04]
- [-0.02389, 1.555e-04, 3.598e-04, -4.714e-05]
- [-0.0139, 2.071e-04, 3.531e-04, 1.94e-04]
note: |-
Reaction index: Chemkin #1198; RMG #1198
PDep reaction: PDepNetwork #2523
Flux pairs: C5H4-1, C4H3-3; H, CH2-2;
- equation: C5H4-1 + H (+M) <=> C5H4-2 + H (+M) # Reaction 1199
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [4.442, -0.502, -0.1315, -3.735e-05]
- [8.141, 0.5445, 0.1113, -0.01934]
- [0.1788, 6.633e-03, 0.0402, 0.01725]
- [4.773e-03, -0.06276, -0.01658, 6.085e-03]
- [-8.929e-04, -0.01589, -0.0141, -3.924e-03]
- [3.855e-03, 0.01023, 1.881e-04, -2.715e-03]
note: |-
Reaction index: Chemkin #1199; RMG #1199
PDep reaction: PDepNetwork #2523
Flux pairs: C5H4-1, C5H4-2; H, H;
- equation: C4H2-1 + CH3 (+M) <=> C5H5-10 (+M) # Reaction 1200
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.82, -0.06304, -0.1705, -0.03401]
- [2.193, 0.6053, 0.02224, 9.367e-03]
- [-0.0611, 0.3098, -0.0139, 4.358e-03]
- [-0.1699, 0.2035, 9.867e-03, -2.723e-03]
- [-0.1511, 0.09454, 0.01744, -1.68e-03]
- [-0.09888, 0.02318, 0.011, -4.783e-04]
note: |-
Reaction index: Chemkin #1200; RMG #1200
PDep reaction: PDepNetwork #1330
Flux pairs: C4H2-1, C5H5-10; CH3, C5H5-10;
- equation: C5H5-10 (+M) <=> C5H5-8 (+M) # Reaction 1201
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.622, 0.9277, -0.1194, 8.578e-03]
- [3.949, 0.5791, 0.09198, -0.02137]
- [-0.5181, 0.05286, 0.03815, 7.682e-03]
- [-0.1002, -0.04531, -4.982e-03, 4.769e-03]
- [-0.02788, -0.01613, -7.124e-03, -1.477e-04]
- [-0.04198, 7.682e-04, -6.342e-04, -2.446e-04]
note: |-
Reaction index: Chemkin #1201; RMG #1201
PDep reaction: PDepNetwork #2637
Flux pairs: C5H5-10, C5H5-8;
- equation: C5H5-10 (+M) <=> C4H3-3 + CH2-2 (+M) # Reaction 1202
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-32.27, 1.499, -6.588e-04, -3.106e-04]
- [38.5, 4.803e-04, 2.941e-04, 1.385e-04]
- [-0.1218, -3.308e-04, -2.026e-04, -9.535e-05]
- [-0.1017, -7.029e-05, -4.311e-05, -2.036e-05]
- [-0.1233, 1.023e-04, 6.264e-05, 2.951e-05]
- [-0.1182, 1.4e-04, 8.575e-05, 4.041e-05]
note: |-
Reaction index: Chemkin #1202; RMG #1202
PDep reaction: PDepNetwork #2637
Flux pairs: C5H5-10, C4H3-3; C5H5-10, CH2-2;
- equation: C5H5-6 + C3H3-1 <=> C5H4-1 + C3H4-1 # Reaction 1203
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1203; RMG #1203
Template reaction: Disproportionation
Flux pairs: C3H3-1, C5H4-1; C5H5-6, C3H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H5-6 + C3H3-2 <=> C5H4-1 + C3H4-1 # Reaction 1204
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1204; RMG #1204
Template reaction: Disproportionation
Flux pairs: C3H3-2, C5H4-1; C5H5-6, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H3O-2 + CH4 <=> CH3 + C3H4O-2 # Reaction 1205
rate-constant: {A: 0.0130603, b: 4.34, Ea: 15.033}
note: |-
Reaction index: Chemkin #1205; RMG #1205
Template reaction: H_Abstraction
Flux pairs: C3H3O-2, C3H4O-2; CH4, CH3;
Estimated using template [C_methane;Cd_rad/OneDe] for rate rule [C_methane;Cd_rad/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C2H + C3H4O-2 <=> C3H3O-2 + C2H2-1 # Reaction 1206
rate-constant: {A: 2.174269e+06, b: 1.867, Ea: 5.409}
note: |-
Reaction index: Chemkin #1206; RMG #1206
Template reaction: H_Abstraction
Flux pairs: C3H4O-2, C3H3O-2; C2H, C2H2-1;
Estimated using average of templates [Cd_sec;Ct_rad] + [Cd/H/OneDe;Y_rad] for rate rule [Cd/H/CO;Ct_rad/Ct]
Euclidian distance = 2.2360679775
family: H_Abstraction
- equation: C3H3O-2 + CH3 <=> CH2-1 + C3H4O-2 # Reaction 1207
rate-constant: {A: 0.08460283, b: 4.127, Ea: 10.591}
note: |-
Reaction index: Chemkin #1207; RMG #1207
Template reaction: H_Abstraction
Flux pairs: C3H3O-2, C3H4O-2; CH3, CH2-1;
Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/OneDe] for rate rule [CH3_rad_H;Cd_rad/CO]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H3O-2 + H2 <=> H + C3H4O-2 # Reaction 1208
rate-constant: {A: 0.01411739, b: 4.34, Ea: 12.367}
note: |-
Reaction index: Chemkin #1208; RMG #1208
Template reaction: H_Abstraction
Flux pairs: C3H3O-2, C3H4O-2; H2, H;
Estimated using template [H2;Cd_rad/OneDe] for rate rule [H2;Cd_rad/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C3H3-1 + HO (+M) <=> C3H4O-2 (+M) # Reaction 1209
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.91, -0.331, -0.1355, -0.02361]
- [0.3356, 0.3183, 0.1119, 6.054e-03]
- [0.02802, 0.02674, 0.02597, 0.01365]
- [-0.01705, -0.02235, -6.51e-03, 1.968e-03]
- [-0.01432, -0.01588, -8.442e-03, -2.428e-03]
- [-5.677e-03, -3.472e-03, -3.023e-03, -1.842e-03]
note: |-
Reaction index: Chemkin #1209; RMG #1209
PDep reaction: PDepNetwork #322
Flux pairs: C3H3-1, C3H4O-2; HO, C3H4O-2;
- equation: C3H4O-2 (+M) <=> C2H4-1 + CO (+M) # Reaction 1210
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-15.87, 0.4054, -0.08052, 0.01184]
- [24.23, 0.5577, -0.05589, -8.767e-03]
- [-0.5092, 0.2697, 0.0141, -0.01383]
- [-0.3018, 0.07721, 0.02999, -4.76e-03]
- [-0.1364, -8.705e-03, 0.01805, 2.616e-03]
- [-0.04616, -0.02845, 3.762e-03, 4.038e-03]
note: |-
Reaction index: Chemkin #1210; RMG #1210
PDep reaction: PDepNetwork #2638
Flux pairs: C3H4O-2, C2H4-1; C3H4O-2, CO;
- equation: C3H3O-2 + HO2 <=> C3H4O-2 + O2 # Reaction 1211
rate-constant: {A: 0.02818807, b: 4.127, Ea: 10.59}
note: |-
Reaction index: Chemkin #1211; RMG #1211
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C3H3O-2, C3H4O-2;
Estimated using template [X_H;Cd_rad/OneDe] for rate rule [Orad_O_H;Cd_rad/CO]
Euclidian distance = 2.2360679775
family: H_Abstraction
- equation: C3H3O-2 + CHO <=> C3H4O-2 + CO # Reaction 1212
rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1212; RMG #1212
Template reaction: CO_Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; CHO, CO;
Estimated using template [Cd_rad;HCO] for rate rule [Cd_rad/OneDe;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation
- equation: C3H3O-2 + CHO2-1 <=> C3H4O-2 + CO2 # Reaction 1213
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1213; RMG #1213
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; CHO2-1, CO2;
Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/OneDe;O_COrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C3H3O-2 + CHO2-2 <=> C3H4O-2 + CO2 # Reaction 1214
rate-constant: {A: 6.459636e+12, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #1214; RMG #1214
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; CHO2-2, CO2;
Estimated using template [Cd_rad;XH_s_Rrad] for rate rule [Cd_rad/OneDe;COpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H4O-2 (+M) <=> C2H3 + CHO (+M) # Reaction 1215
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-21.96, 0.9517, -0.1646, -4.077e-03]
- [30.21, 0.4366, 0.09227, -0.02039]
- [-0.7846, 0.09856, 0.04953, 8.665e-03]
- [-0.343, -5.37e-03, 8.953e-03, 7.602e-03]
- [-0.1139, -0.02244, -5.866e-03, 1.779e-03]
- [-0.01816, -0.01442, -6.545e-03, -1.048e-03]
note: |-
Reaction index: Chemkin #1215; RMG #1215
PDep reaction: PDepNetwork #2638
Flux pairs: C3H4O-2, C2H3; C3H4O-2, CHO;
- equation: C3H4O-2 (+M) <=> C3H3O-2 + H (+M) # Reaction 1216
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-31.21, 1.4, -0.05403, -0.01967]
- [36.08, 0.1071, 0.05652, 0.01931]
- [-0.6065, 3.286e-03, 3.379e-03, 2.575e-03]
- [-0.2285, -8.696e-03, -4.592e-03, -1.534e-03]
- [-0.04661, -4.094e-03, -2.461e-03, -1.101e-03]
- [0.01542, -5.73e-04, -4.43e-04, -2.826e-04]
note: |-
Reaction index: Chemkin #1216; RMG #1216
PDep reaction: PDepNetwork #2638
Flux pairs: C3H4O-2, C3H3O-2; C3H4O-2, H;
- equation: C3H4O-3 + CH3 <=> C3H3O-2 + CH4 # Reaction 1217
rate-constant: {A: 8.2e+05, b: 1.87, Ea: 6.62}
note: |-
Reaction index: Chemkin #1217; RMG #1217
Template reaction: H_Abstraction
Flux pairs: C3H4O-3, C3H3O-2; CH3, CH4;
Exact match found for rate rule [O/H/OneDeC;C_methyl]
Euclidian distance = 0
family: H_Abstraction
- equation: C3H4O-3 + C2H <=> C3H3O-2 + C2H2-1 # Reaction 1218
rate-constant: {A: 3.839269e+06, b: 1.828, Ea: 4.16}
note: |-
Reaction index: Chemkin #1218; RMG #1218
Template reaction: H_Abstraction
Flux pairs: C3H4O-3, C3H3O-2; C2H, C2H2-1;
Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;Ct_rad/Ct]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C3H4O-3 + CH2-1 <=> C3H3O-2 + CH3 # Reaction 1219
rate-constant: {A: 1.7e+08, b: 1.5, Ea: 4.13}
note: |-
Reaction index: Chemkin #1219; RMG #1219
Template reaction: H_Abstraction
Flux pairs: C3H4O-3, C3H3O-2; CH2-1, CH3;
Estimated using template [O/H/OneDeC;Y_1centerbirad] for rate rule [O/H/OneDeC;CH2_triplet]
Euclidian distance = 1.0
family: H_Abstraction
- equation: C3H4O-3 + H <=> C3H3O-2 + H2 # Reaction 1220
rate-constant: {A: 2.4e+08, b: 1.5, Ea: 6.62}
note: |-
Reaction index: Chemkin #1220; RMG #1220
Template reaction: H_Abstraction
Flux pairs: C3H4O-3, C3H3O-2; H, H2;
Exact match found for rate rule [O/H/OneDeC;H_rad]
Euclidian distance = 0
family: H_Abstraction
- equation: C3H3-1 + HO (+M) <=> C3H4O-3 (+M) # Reaction 1221
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.88, 1.156, -0.1409, -0.02478]
- [-0.665, 0.3093, 0.1059, 3.404e-03]
- [-0.2458, 0.0274, 0.02529, 0.01262]
- [-0.04623, -0.02096, -5.736e-03, 2.145e-03]
- [0.0232, -0.01619, -8.259e-03, -2.122e-03]
- [0.02927, -4.579e-03, -3.45e-03, -1.833e-03]
note: |-
Reaction index: Chemkin #1221; RMG #1221
PDep reaction: PDepNetwork #322
Flux pairs: C3H3-1, C3H4O-3; HO, C3H4O-3;
- equation: C3H4O-3 (+M) <=> C3H4O-2 (+M) # Reaction 1222
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-2.992, 0.2333, -0.03058, 2.919e-04]
- [12.11, 0.4199, -0.05008, -7.732e-04]
- [-0.1152, 0.3034, -0.02472, -3.217e-03]
- [-0.1964, 0.1697, -9.526e-04, -4.002e-03]
- [-0.139, 0.0647, 0.01065, -2.336e-03]
- [-0.07338, 6.213e-03, 0.01041, 2.558e-04]
note: |-
Reaction index: Chemkin #1222; RMG #1222
PDep reaction: PDepNetwork #2657
Flux pairs: C3H4O-3, C3H4O-2;
- equation: C3H3O-2 + HO2 <=> C3H4O-3 + O2 # Reaction 1223
rate-constant: {A: 2.263535e-04, b: 4.6, Ea: 12.559}
note: |-
Reaction index: Chemkin #1223; RMG #1223
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C3H3O-2, C3H4O-3;
Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C3H3O-2 + CHO <=> C3H4O-3 + CO # Reaction 1224
rate-constant: {A: 1.24e+23, b: -3.29, Ea: 2.355}
note: |-
Reaction index: Chemkin #1224; RMG #1224
Template reaction: CO_Disproportionation
Flux pairs: C3H3O-2, C3H4O-3; CHO, CO;
Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO]
Euclidian distance = 1.0
family: CO_Disproportionation
- equation: C3H3O-2 + CHO2-1 <=> C3H4O-3 + CO2 # Reaction 1225
rate-constant: {A: 1.350583e+08, b: 1.569, Ea: -0.933}
note: |-
Reaction index: Chemkin #1225; RMG #1225
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-3; CHO2-1, CO2;
Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad]
Euclidian distance = 1.41421356237
family: Disproportionation
Ea raised from -3.9 to -3.9 kJ/mol.
- equation: C3H3O-2 + CHO2-2 <=> C3H4O-3 + CO2 # Reaction 1226
rate-constant: {A: 2.577884e+07, b: 1.793, Ea: -1.067}
note: |-
Reaction index: Chemkin #1226; RMG #1226
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-3; CHO2-2, CO2;
Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C3H3O-2 + C2H3 <=> C3H4O-2 + C2H2-1 # Reaction 1227
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1227; RMG #1227
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H3O-2 + CH3O-2 <=> CH2O + C3H4O-2 # Reaction 1228
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1228; RMG #1228
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; CH3O-2, CH2O;
Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/OneDe;O_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H3O-2 + CH3O-1 <=> CH2O + C3H4O-2 # Reaction 1229
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1229; RMG #1229
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; CH3O-1, CH2O;
Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/OneDe;Cmethyl_Orad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3O-2 + C2H5 <=> C2H4-1 + C3H4O-2 # Reaction 1230
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1230; RMG #1230
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; C2H5, C2H4-1;
Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/OneDe;Cmethyl_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H4O-3 (+M) <=> C3H3O-2 + H (+M) # Reaction 1231
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-25.98, 1.201, -0.1309, -0.02798]
- [31.84, 0.2802, 0.1077, 0.0116]
- [-0.4195, 0.02447, 0.02249, 0.01249]
- [-0.1191, -0.02, -6.952e-03, 7.203e-04]
- [-3.762e-03, -0.01468, -7.996e-03, -2.638e-03]
- [0.01577, -3.499e-03, -2.741e-03, -1.616e-03]
note: |-
Reaction index: Chemkin #1231; RMG #1231
PDep reaction: PDepNetwork #2657
Flux pairs: C3H4O-3, C3H3O-2; C3H4O-3, H;
- equation: C3H4O-3 (+M) <=> C2H3 + CHO (+M) # Reaction 1232
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-17.71, 0.1102, -0.2865, 7.811e-03]
- [26.46, 0.972, 0.1023, -0.04226]
- [-0.6828, 0.2265, 0.08176, 4.6e-03]
- [-0.3137, -0.01203, 0.01806, 9.529e-03]
- [-0.1101, -0.0481, -7.694e-03, 2.735e-03]
- [-0.02735, -0.02713, -8.678e-03, -8.998e-04]
note: |-
Reaction index: Chemkin #1232; RMG #1232
PDep reaction: PDepNetwork #2657
Flux pairs: C3H4O-3, C2H3; C3H4O-3, CHO;
- equation: C3H4O-3 (+M) <=> C2H4-1 + CO (+M) # Reaction 1233
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-12.41, -0.7152, -0.1251, 0.01388]
- [21.21, 0.9819, -0.03511, -0.02598]
- [-0.2292, 0.4284, 0.04374, -0.01218]
- [-0.3002, 0.1148, 0.03117, 5.799e-03]
- [-0.1947, -2.222e-03, 4.76e-03, 7.13e-03]
- [-0.09438, -0.02052, -6.295e-03, 1.316e-03]
note: |-
Reaction index: Chemkin #1233; RMG #1233
PDep reaction: PDepNetwork #2657
Flux pairs: C3H4O-3, C2H4-1; C3H4O-3, CO;
- equation: CH2O2 + H <=> H2 + CHO2-1 # Reaction 1234
rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4.21}
note: |-
Reaction index: Chemkin #1234; RMG #1234
Template reaction: H_Abstraction
Flux pairs: CH2O2, CHO2-1; H, H2;
Exact match found for rate rule [CO/H/NonDe;H_rad]
Euclidian distance = 0
family: H_Abstraction
- equation: CH2O2 + HO <=> H2O + CHO2-1 # Reaction 1235
rate-constant: {A: 2.0e+06, b: 1.8, Ea: -1.3}
note: |-
Reaction index: Chemkin #1235; RMG #1235
Template reaction: H_Abstraction
Flux pairs: CH2O2, CHO2-1; HO, H2O;
Exact match found for rate rule [CO/H/NonDe;O_pri_rad]
Euclidian distance = 0
family: H_Abstraction
- equation: CH2O2 (+M) <=> H2O + CO (+M) # Reaction 1236
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-12.0, 0.2497, -0.03285, 1.254e-03]
- [20.29, 0.433, -0.04804, -3.389e-04]
- [-0.2214, 0.2824, -0.0133, -4.295e-03]
- [-0.2404, 0.1354, 0.0104, -4.182e-03]
- [-0.1361, 0.04236, 0.01457, -1.082e-03]
- [-0.06365, 2.596e-03, 8.298e-03, 1.327e-03]
note: |-
Reaction index: Chemkin #1236; RMG #1236
PDep reaction: PDepNetwork #2704
Flux pairs: CH2O2, H2O; CH2O2, CO;
- equation: CH2O2 (+M) <=> H2 + CO2 (+M) # Reaction 1237
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-15.17, 0.4388, -0.07699, 7.772e-03]
- [22.72, 0.6228, -0.05893, -9.283e-03]
- [-0.4484, 0.2699, 0.0273, -0.01576]
- [-0.2775, 0.06546, 0.03814, -3.732e-03]
- [-0.1306, -3.833e-03, 0.01787, 4.04e-03]
- [-0.05513, -0.01285, 1.993e-03, 4.013e-03]
note: |-
Reaction index: Chemkin #1237; RMG #1237
PDep reaction: PDepNetwork #2704
Flux pairs: CH2O2, H2; CH2O2, CO2;
- equation: CH2O2 + HO <=> CHO2-2 + H2O # Reaction 1238
rate-constant: {A: 1.2e+06, b: 2.0, Ea: -0.25}
note: |-
Reaction index: Chemkin #1238; RMG #1238
Template reaction: H_Abstraction
Flux pairs: CH2O2, CHO2-2; HO, H2O;
Exact match found for rate rule [O/H/OneDeC;O_pri_rad]
Euclidian distance = 0
family: H_Abstraction
- equation: CH2O2 + H <=> CHO2-2 + H2 # Reaction 1239
rate-constant: {A: 2.4e+08, b: 1.5, Ea: 8.156}
note: |-
Reaction index: Chemkin #1239; RMG #1239
Template reaction: H_Abstraction
Flux pairs: CH2O2, CHO2-2; H, H2;
Exact match found for rate rule [O/H/OneDeC;H_rad]
Euclidian distance = 0
family: H_Abstraction
- equation: HO + CHO (+M) <=> CH2O2 (+M) # Reaction 1240
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.73, 0.3561, -0.0612, 5.639e-03]
- [-0.664, 0.5267, -0.05625, -4.636e-03]
- [-0.417, 0.2526, 0.01056, -0.01008]
- [-0.2242, 0.0828, 0.02448, -3.014e-03]
- [-0.1114, 0.01591, 0.01364, 2.017e-03]
- [-0.05321, -1.188e-03, 3.658e-03, 2.134e-03]
note: |-
Reaction index: Chemkin #1240; RMG #1240
PDep reaction: PDepNetwork #2645
Flux pairs: HO, CH2O2; CHO, CH2O2;
- equation: CHO2-2 + CHO <=> CH2O2 + CO # Reaction 1241
rate-constant: {A: 2.48e+23, b: -3.29, Ea: 2.355}
note: |-
Reaction index: Chemkin #1241; RMG #1241
Template reaction: CO_Disproportionation
Flux pairs: CHO2-2, CH2O2; CHO, CO;
Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: CO_Disproportionation
- equation: CHO + CHO2-1 <=> CH2O2 + CO # Reaction 1242
rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1242; RMG #1242
Template reaction: CO_Disproportionation
Flux pairs: CHO2-1, CH2O2; CHO, CO;
Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation
- equation: CHO2-1 + CHO2-1 <=> CH2O2 + CO2 # Reaction 1243
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1243; RMG #1243
Template reaction: Disproportionation
Flux pairs: CHO2-1, CH2O2; CHO2-1, CO2;
Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: CHO2-2 + CHO2-1 <=> CH2O2 + CO2 # Reaction 1244
duplicate: true
rate-constant: {A: 2.701166e+08, b: 1.569, Ea: -0.933}
note: |-
Reaction index: Chemkin #1244; RMG #1244
Template reaction: Disproportionation
Flux pairs: CHO2-2, CH2O2; CHO2-1, CO2;
Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -3.9 to -3.9 kJ/mol.
- equation: CHO2-2 + CHO2-1 <=> CH2O2 + CO2 # Reaction 1245
duplicate: true
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1245; RMG #1245
Template reaction: Disproportionation
Flux pairs: CHO2-1, CH2O2; CHO2-2, CO2;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: CHO2-2 + CHO2-2 <=> CH2O2 + CO2 # Reaction 1246
rate-constant: {A: 5.155767e+07, b: 1.793, Ea: -1.067}
note: |-
Reaction index: Chemkin #1246; RMG #1246
Template reaction: Disproportionation
Flux pairs: CHO2-2, CH2O2; CHO2-2, CO2;
Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: CH2O2 (+M) <=> CHO2-2 + H (+M) # Reaction 1247
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-31.99, 1.362, -0.07052, -0.02259]
- [36.11, 0.168, 0.08201, 0.02298]
- [-0.3382, -0.0251, -7.154e-03, 2.258e-03]
- [-0.1753, -6.04e-03, -4.875e-03, -2.725e-03]
- [-0.0752, -1.988e-03, -1.063e-03, -5.264e-04]
- [-0.03829, 2.815e-03, 1.249e-03, 2.511e-04]
note: |-
Reaction index: Chemkin #1247; RMG #1247
PDep reaction: PDepNetwork #2704
Flux pairs: CH2O2, CHO2-2; CH2O2, H;
- equation: H + CHO2-1 (+M) <=> CH2O2 (+M) # Reaction 1248
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.64, 0.1709, -0.03354, 2.007e-03]
- [-0.3563, 0.295, -0.05071, 4.069e-04]
- [-0.2333, 0.1982, -0.02186, -3.78e-03]
- [-0.1427, 0.1071, -1.461e-03, -4.235e-03]
- [-0.07929, 0.04747, 5.865e-03, -2.224e-03]
- [-0.04074, 0.01726, 5.436e-03, -3.001e-04]
note: |-
Reaction index: Chemkin #1248; RMG #1248
PDep reaction: PDepNetwork #2880
Flux pairs: H, CH2O2; CHO2-1, CH2O2;
- equation: CHO2-2 + CHO2-1 <=> CH2O2 + CO2 # Reaction 1249
duplicate: true
rate-constant: {A: 2.701166e+08, b: 1.569, Ea: -0.933}
note: |-
Reaction index: Chemkin #1249; RMG #1249
Template reaction: Disproportionation
Flux pairs: CHO2-2, CH2O2; CHO2-1, CO2;
Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -3.9 to -3.9 kJ/mol.
- equation: CHO2-2 + CHO2-1 <=> CH2O2 + CO2 # Reaction 1250
duplicate: true
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1250; RMG #1250
Template reaction: Disproportionation
Flux pairs: CHO2-1, CH2O2; CHO2-2, CO2;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H3O-2 + C2H3 <=> C3H4O-3 + C2H2-1 # Reaction 1251
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #1251; RMG #1251
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-3; C2H3, C2H2-1;
Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H3O-2 + C3H5-1 <=> C3H4-1 + C3H4O-2 # Reaction 1252
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1252; RMG #1252
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; C3H5-1, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_rad/OneDe;Cds/H/NonDe_d_Rrad]
Euclidian distance = 3.60555127546
family: Disproportionation
- equation: C3H3O-2 + C3H5-2 <=> C3H4-1 + C3H4O-2 # Reaction 1253
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1253; RMG #1253
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; C3H5-2, C3H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H3O-2 + C3H5-2 <=> C3H4-3 + C3H4O-2 # Reaction 1254
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1254; RMG #1254
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; C3H5-2, C3H4-3;
Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/OneDe;Cmethyl_Cdrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3O-2 + C3H5-3 <=> C3H4-3 + C3H4O-2 # Reaction 1255
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1255; RMG #1255
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; C3H5-3, C3H4-3;
Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/OneDe;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H3O-2 + C2H3O-1 <=> C2H2O-1 + C3H4O-2 # Reaction 1256
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1256; RMG #1256
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; C2H3O-1, C2H2O-1;
Estimated using template [Cd_rad;Cmethyl_Rrad] for rate rule [Cd_rad/OneDe;Cmethyl_COrad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3O-2 + C2H3O-2 <=> C2H2O-1 + C3H4O-2 # Reaction 1257
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1257; RMG #1257
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; C2H3O-2, C2H2O-1;
Estimated using template [Cd_rad;Cdpri_Rrad] for rate rule [Cd_rad/OneDe;Cdpri_Orad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: CHO2-2 + CHO2-1 <=> CH2O2 + CO2 # Reaction 1258
duplicate: true
rate-constant: {A: 2.701166e+08, b: 1.569, Ea: -0.933}
note: |-
Reaction index: Chemkin #1258; RMG #1258
Template reaction: Disproportionation
Flux pairs: CHO2-2, CH2O2; CHO2-1, CO2;
Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -3.9 to -3.9 kJ/mol.
- equation: CHO2-2 + CHO2-1 <=> CH2O2 + CO2 # Reaction 1259
duplicate: true
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1259; RMG #1259
Template reaction: Disproportionation
Flux pairs: CHO2-1, CH2O2; CHO2-2, CO2;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: CHO2-2 + CHO2-1 <=> CH2O2 + CO2 # Reaction 1260
duplicate: true
rate-constant: {A: 2.701166e+08, b: 1.569, Ea: -0.933}
note: |-
Reaction index: Chemkin #1260; RMG #1260
Template reaction: Disproportionation
Flux pairs: CHO2-2, CH2O2; CHO2-1, CO2;
Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -3.9 to -3.9 kJ/mol.
- equation: CHO2-2 + CHO2-1 <=> CH2O2 + CO2 # Reaction 1261
duplicate: true
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1261; RMG #1261
Template reaction: Disproportionation
Flux pairs: CHO2-1, CH2O2; CHO2-2, CO2;
Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H4O-6 (+M) <=> C3H4O-2 (+M) # Reaction 1262
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.194, 0.4797, -0.1243, 5.017e-03]
- [3.588, 0.4635, -0.06488, -0.02372]
- [-0.2509, 0.1175, 2.969e-03, -0.01104]
- [-0.06018, 6.435e-03, 7.87e-03, -1.48e-03]
- [-0.02813, 6.756e-03, 2.875e-03, -6.778e-04]
- [-0.02999, 0.01861, 2.641e-03, -1.734e-03]
note: |-
Reaction index: Chemkin #1262; RMG #1262
PDep reaction: PDepNetwork #2721
Flux pairs: C3H4O-6, C3H4O-2;
- equation: C3H4O-3 (+M) <=> C3H4O-6 (+M) # Reaction 1263
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-13.84, -0.3352, -0.1928, 0.01151]
- [23.84, 1.085, 0.02264, -0.03386]
- [-0.5695, 0.3979, 0.05742, -5.418e-04]
- [-0.3465, 0.06413, 0.02597, 7.743e-03]
- [-0.1569, -0.03477, 8.931e-04, 3.038e-03]
- [-0.05128, -0.03184, -5.853e-03, -1.146e-03]
note: |-
Reaction index: Chemkin #1263; RMG #1263
PDep reaction: PDepNetwork #2657
Flux pairs: C3H4O-3, C3H4O-6;
- equation: H + C4H4-1 (+M) <=> C3H3-1 + CH2-2 (+M) # Reaction 1264
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-10.45, -0.01506, -9.123e-03, -4.204e-03]
- [21.12, 0.01282, 7.735e-03, 3.535e-03]
- [-0.2355, -2.409e-04, -1.255e-04, -3.927e-05]
- [-0.1089, -1.463e-03, -8.835e-04, -4.046e-04]
- [-0.04617, -5.239e-04, -3.205e-04, -1.506e-04]
- [-0.02029, -1.008e-04, -6.131e-05, -2.847e-05]
note: |-
Reaction index: Chemkin #1264; RMG #1264
PDep reaction: PDepNetwork #2173
Flux pairs: C4H4-1, C3H3-1; H, CH2-2;
- equation: H + C4H4-1 (+M) <=> C3H3-3 + CH2-1 (+M) # Reaction 1265
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-25.88, -2.013e-03, -1.233e-03, -5.806e-04]
- [34.25, 1.356e-03, 8.305e-04, 3.911e-04]
- [-0.1684, -2.054e-04, -1.255e-04, -5.887e-05]
- [-0.06823, -2.891e-04, -1.771e-04, -8.344e-05]
- [-0.02659, -1.39e-04, -8.524e-05, -4.023e-05]
- [-0.0105, -2.641e-05, -1.623e-05, -7.688e-06]
note: |-
Reaction index: Chemkin #1265; RMG #1265
PDep reaction: PDepNetwork #2173
Flux pairs: C4H4-1, C3H3-3; H, CH2-1;
- equation: C5H5-6 + C3H3-1 <=> C5H4-1 + C3H4-3 # Reaction 1266
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1266; RMG #1266
Template reaction: Disproportionation
Flux pairs: C3H3-1, C5H4-1; C5H5-6, C3H4-3;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C2H5 + CO (+M) <=> H + C3H4O-1 (+M) # Reaction 1267
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-3.936, -4.831e-03, -2.947e-03, -1.377e-03]
- [13.47, 5.1e-03, 3.104e-03, 1.444e-03]
- [0.3715, -1.306e-03, -7.906e-04, -3.641e-04]
- [0.144, -2.014e-04, -1.248e-04, -6.006e-05]
- [0.05715, 3.344e-04, 2.038e-04, 9.501e-05]
- [0.02175, 1.138e-04, 7.009e-05, 3.336e-05]
note: |-
Reaction index: Chemkin #1267; RMG #1267
PDep reaction: PDepNetwork #93
Flux pairs: C2H5, C3H4O-1; CO, H;
- equation: C2H2O-1 + CH3 (+M) <=> H + C3H4O-1 (+M) # Reaction 1268
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-0.2674, -4.111e-03, -2.509e-03, -1.173e-03]
- [8.25, 4.716e-03, 2.873e-03, 1.339e-03]
- [0.9632, -1.361e-03, -8.255e-04, -3.816e-04]
- [0.3178, -1.612e-04, -1.004e-04, -4.879e-05]
- [0.09493, 2.782e-04, 1.698e-04, 7.937e-05]
- [0.03773, 5.949e-05, 3.685e-05, 1.773e-05]
note: |-
Reaction index: Chemkin #1268; RMG #1268
PDep reaction: PDepNetwork #788
Flux pairs: C2H2O-1, C3H4O-1; CH3, H;
- equation: C3H4O-6 (+M) <=> C3H4O-1 (+M) # Reaction 1269
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [5.717, 0.4797, -0.1243, 5.017e-03]
- [3.588, 0.4635, -0.06488, -0.02372]
- [-0.2509, 0.1175, 2.969e-03, -0.01104]
- [-0.06018, 6.435e-03, 7.87e-03, -1.48e-03]
- [-0.02813, 6.756e-03, 2.875e-03, -6.778e-04]
- [-0.02999, 0.01861, 2.641e-03, -1.734e-03]
note: |-
Reaction index: Chemkin #1269; RMG #1269
PDep reaction: PDepNetwork #2721
Flux pairs: C3H4O-6, C3H4O-1;
- equation: CH3 + C2HO (+M) <=> C3H4O-1 (+M) # Reaction 1270
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.05, 0.1797, -0.02319, 3.03e-04]
- [0.0693, 0.3318, -0.03959, -2.672e-04]
- [-0.2214, 0.2607, -0.02314, -2.019e-03]
- [-0.2158, 0.1723, -5.508e-03, -3.021e-03]
- [-0.1561, 0.09308, 6.352e-03, -2.486e-03]
- [-0.09622, 0.03806, 0.01043, -9.912e-04]
note: |-
Reaction index: Chemkin #1270; RMG #1270
PDep reaction: PDepNetwork #240
Flux pairs: CH3, C3H4O-1; C2HO, C3H4O-1;
- equation: C3H4O-1 (+M) <=> C2H2O-1 + CH2-2 (+M) # Reaction 1271
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-27.51, 0.7015, -0.1391, 0.01588]
- [33.48, 0.5804, 0.03375, -0.03104]
- [-0.795, 0.1908, 0.06091, -4.951e-03]
- [-0.4354, 0.03292, 0.0298, 7.266e-03]
- [-0.209, -0.01293, 5.806e-03, 5.903e-03]
- [-0.09016, -0.01662, -3.241e-03, 2.015e-03]
note: |-
Reaction index: Chemkin #1271; RMG #1271
PDep reaction: PDepNetwork #2722
Flux pairs: C3H4O-1, C2H2O-1; C3H4O-1, CH2-2;
- equation: C4H2-1 + CH3 (+M) <=> C5H5-9 (+M) # Reaction 1272
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.811, -0.3843, -0.3117, -0.05762]
- [3.03, 0.8839, 0.1014, 9.917e-03]
- [0.02972, 0.3228, 2.64e-03, 0.01552]
- [-0.2878, 0.2187, 0.0212, -1.235e-03]
- [-0.1999, 0.09964, 0.02764, -8.103e-04]
- [-0.07084, 0.01383, 0.01363, 4.911e-04]
note: |-
Reaction index: Chemkin #1272; RMG #1272
PDep reaction: PDepNetwork #1330
Flux pairs: C4H2-1, C5H5-9; CH3, C5H5-9;
- equation: C5H5-9 (+M) <=> C5H5-8 (+M) # Reaction 1273
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.361, 0.5021, -0.08838, 2.88e-03]
- [2.716, 0.6423, -0.05096, -0.01709]
- [-0.1769, 0.2283, 0.03873, -0.01278]
- [-0.1295, 0.05948, 0.03669, 7.478e-04]
- [-0.08804, 0.01635, 0.01768, 4.383e-03]
- [-0.05134, -1.932e-03, 8.051e-03, 3.651e-03]
note: |-
Reaction index: Chemkin #1273; RMG #1273
PDep reaction: PDepNetwork #2745
Flux pairs: C5H5-9, C5H5-8;
- equation: C5H5-9 + CH3 <=> C5H4-1 + CH4 # Reaction 1274
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1274; RMG #1274
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C5H5-9, C5H4-1;
Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C5H5-9 + C2H <=> C5H4-1 + C2H2-1 # Reaction 1275
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1275; RMG #1275
Template reaction: Disproportionation
Flux pairs: C2H, C5H4-1; C5H5-9, C2H2-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H5-9 + CH2-1 <=> C5H4-1 + CH3 # Reaction 1276
rate-constant: {A: 1.7e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #1276; RMG #1276
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C5H5-9, C5H4-1;
Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C5H5-9 + H <=> C5H4-1 + H2 # Reaction 1277
rate-constant: {A: 3.394113e+08, b: 1.5, Ea: -0.89}
note: |-
Reaction index: Chemkin #1277; RMG #1277
Template reaction: Disproportionation
Flux pairs: H, H2; C5H5-9, C5H4-1;
Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C5H5-9 + HO <=> C5H4-1 + H2O # Reaction 1278
rate-constant: {A: 1.697056e+06, b: 2.0, Ea: -1.19}
note: |-
Reaction index: Chemkin #1278; RMG #1278
Template reaction: Disproportionation
Flux pairs: HO, H2O; C5H5-9, C5H4-1;
Estimated using template [O_pri_rad;CH_d_Rrad] for rate rule [O_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C5H5-9 + C2H3 <=> C5H4-1 + C2H4-1 # Reaction 1279
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1279; RMG #1279
Template reaction: Disproportionation
Flux pairs: C2H3, C5H4-1; C5H5-9, C2H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H5-9 + C2H5 <=> C5H4-1 + C2H6 # Reaction 1280
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1280; RMG #1280
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C5H5-9, C5H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H5-9 + C2HO <=> C5H4-1 + C2H2O-1 # Reaction 1281
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1281; RMG #1281
Template reaction: Disproportionation
Flux pairs: C2HO, C5H4-1; C5H5-9, C2H2O-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H5-9 + CHO <=> C5H4-1 + CH2O # Reaction 1282
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1282; RMG #1282
Template reaction: Disproportionation
Flux pairs: CHO, C5H4-1; C5H5-9, CH2O;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [CO_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H4-1 + H (+M) <=> C5H5-9 (+M) # Reaction 1283
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.85, 0.3444, -0.03584, -8.038e-04]
- [1.479, 0.5809, -0.04865, -4.005e-03]
- [-0.3671, 0.3412, -5.48e-03, -6.154e-03]
- [-0.2127, 0.122, 0.0193, -3.581e-03]
- [-0.0736, 5.531e-03, 0.01758, 5.879e-04]
- [-7.19e-03, -0.02187, 5.567e-03, 2.039e-03]
note: |-
Reaction index: Chemkin #1283; RMG #1283
PDep reaction: PDepNetwork #2523
Flux pairs: C5H4-1, C5H5-9; H, C5H5-9;
- equation: C5H5-9 + C3H3-1 <=> C5H4-1 + C3H4-1 # Reaction 1284
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1284; RMG #1284
Template reaction: Disproportionation
Flux pairs: C3H3-1, C5H4-1; C5H5-9, C3H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H5-9 + C3H3-2 <=> C5H4-1 + C3H4-1 # Reaction 1285
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1285; RMG #1285
Template reaction: Disproportionation
Flux pairs: C3H3-2, C5H4-1; C5H5-9, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H5-9 + C3H3-1 <=> C5H4-1 + C3H4-3 # Reaction 1286
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1286; RMG #1286
Template reaction: Disproportionation
Flux pairs: C3H3-1, C5H4-1; C5H5-9, C3H4-3;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H5-9 (+M) <=> C3H3-2 + C2H2-1 (+M) # Reaction 1287
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-11.12, 1.364, -0.0738, -0.02716]
- [19.49, 0.07399, 0.03772, 0.01171]
- [-0.356, 8.536e-04, 2.366e-03, 2.419e-03]
- [-0.2872, 0.02481, 0.01274, 4.067e-03]
- [-0.1839, 0.01801, 9.61e-03, 3.341e-03]
- [-0.08353, 4.135e-03, 2.387e-03, 9.999e-04]
note: |-
Reaction index: Chemkin #1287; RMG #1287
PDep reaction: PDepNetwork #2745
Flux pairs: C5H5-9, C3H3-2; C5H5-9, C2H2-1;
- equation: C5H5-9 (+M) <=> C4H3-1 + CH2-2 (+M) # Reaction 1288
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-33.97, 1.487, -7.607e-03, -3.52e-03]
- [37.86, 5.378e-03, 3.248e-03, 1.487e-03]
- [-0.09456, -8.456e-04, -4.968e-04, -2.149e-04]
- [-0.2084, 2.837e-03, 1.71e-03, 7.8e-04]
- [-0.1603, 2.192e-03, 1.326e-03, 6.09e-04]
- [-0.07283, 7.009e-04, 4.239e-04, 1.948e-04]
note: |-
Reaction index: Chemkin #1288; RMG #1288
PDep reaction: PDepNetwork #2745
Flux pairs: C5H5-9, C4H3-1; C5H5-9, CH2-2;
- equation: C5H3-1 + HO2 <=> C5H4-1 + O2 # Reaction 1289
rate-constant: {A: 0.06786599, b: 4.024, Ea: 12.283}
note: |-
Reaction index: Chemkin #1289; RMG #1289
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C5H3-1, C5H4-1;
Estimated using template [X_H;C_rad/H2/Ct] for rate rule [Orad_O_H;C_rad/H2/Ct]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C5H3-1 + CHO <=> C5H4-1 + CO # Reaction 1290
rate-constant: {A: 2.073644e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1290; RMG #1290
Template reaction: CO_Disproportionation
Flux pairs: C5H3-1, C5H4-1; CHO, CO;
Estimated using template [C_pri_rad;HCO] for rate rule [C_rad/H2/Ct;HCO]
Euclidian distance = 1.0
family: CO_Disproportionation
- equation: C5H3-1 + CHO2-1 <=> C5H4-1 + CO2 # Reaction 1291
rate-constant: {A: 5.94631e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1291; RMG #1291
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-1; CHO2-1, CO2;
Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/Ct;O_COrad]
Euclidian distance = 1.41421356237
family: Disproportionation
- equation: C5H3-1 + CHO2-2 <=> C5H4-1 + CO2 # Reaction 1292
rate-constant: {A: 1.659953e+12, b: -0.047, Ea: 1.024}
note: |-
Reaction index: Chemkin #1292; RMG #1292
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-1; CHO2-2, CO2;
Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;COpri_Orad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C5H3-1 + C2H3 <=> C5H4-1 + C2H2-1 # Reaction 1293
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1293; RMG #1293
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-1; C2H3, C2H2-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C5H4-1 + CH3 <=> C5H3-1 + CH4 # Reaction 1294
rate-constant: {A: 0.01923, b: 4.34, Ea: 5.2}
note: |-
Reaction index: Chemkin #1294; RMG #1294
Template reaction: H_Abstraction
Flux pairs: CH3, CH4; C5H4-1, C5H3-1;
Exact match found for rate rule [C/H3/Ct;C_methyl]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C5H4-1 + H <=> C5H3-1 + H2 # Reaction 1295
rate-constant: {A: 196.3, b: 3.47, Ea: 3.214}
note: |-
Reaction index: Chemkin #1295; RMG #1295
Template reaction: H_Abstraction
Flux pairs: H, H2; C5H4-1, C5H3-1;
From training reaction 247 used for C/H3/Ct;H_rad
Exact match found for rate rule [C/H3/Ct;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C5H3-1 + C2H5 <=> C5H4-1 + C2H4-1 # Reaction 1296
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #1296; RMG #1296
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-1; C2H5, C2H4-1;
Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C5H3-1 + H (+M) <=> C5H4-1 (+M) # Reaction 1297
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [13.81, 0.1661, -0.02173, 1.61e-04]
- [-0.4299, 0.3068, -0.03751, -3.69e-04]
- [-0.3268, 0.2409, -0.023, -1.752e-03]
- [-0.2349, 0.1587, -7.277e-03, -2.53e-03]
- [-0.1514, 0.08492, 3.553e-03, -2.082e-03]
- [-0.0861, 0.03364, 7.667e-03, -8.732e-04]
note: |-
Reaction index: Chemkin #1297; RMG #1297
PDep reaction: PDepNetwork #2790
Flux pairs: C5H3-1, C5H4-1; H, C5H4-1;
- equation: C5H3-1 + C2H3O-1 <=> C5H4-1 + C2H2O-1 # Reaction 1298
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #1298; RMG #1298
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-1; C2H3O-1, C2H2O-1;
Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_COrad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C5H3-1 + C2H3O-2 <=> C5H4-1 + C2H2O-1 # Reaction 1299
rate-constant: {A: 2.850705e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1299; RMG #1299
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-1; C2H3O-2, C2H2O-1;
Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/Ct;Cdpri_Orad]
Euclidian distance = 1.41421356237
family: Disproportionation
- equation: C5H3-1 + H (+M) <=> C5H4-2 (+M) # Reaction 1300
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [13.47, 0.2884, -0.02856, 6.509e-04]
- [-0.6728, 0.4903, -0.03743, -1.648e-03]
- [-0.535, 0.3069, -4.872e-03, -3.999e-03]
- [-0.3309, 0.1394, 0.01194, -2.348e-03]
- [-0.1682, 0.03901, 0.01129, 2.665e-04]
- [-0.06839, -2.161e-03, 4.696e-03, 1.221e-03]
note: |-
Reaction index: Chemkin #1300; RMG #1300
PDep reaction: PDepNetwork #2791
Flux pairs: C5H3-1, C5H4-2; H, C5H4-2;
- equation: C5H3-1 + CH3O-2 <=> C5H4-1 + CH2O # Reaction 1301
rate-constant: {A: 5.94631e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1301; RMG #1301
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-1; CH3O-2, CH2O;
Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/Ct;O_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C5H3-1 + CH3O-1 <=> C5H4-1 + CH2O # Reaction 1302
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #1302; RMG #1302
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-1; CH3O-1, CH2O;
Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Orad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C5H3-1 + C3H5-1 <=> C5H4-1 + C3H4-1 # Reaction 1303
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1303; RMG #1303
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-1; C3H5-1, C3H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H3-1 + C3H5-2 <=> C5H4-1 + C3H4-1 # Reaction 1304
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1304; RMG #1304
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-1; C3H5-2, C3H4-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C5H3-1 + C3H5-2 <=> C5H4-1 + C3H4-3 # Reaction 1305
rate-constant: {A: 3.450974e+13, b: -0.233, Ea: -0.043}
note: |-
Reaction index: Chemkin #1305; RMG #1305
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-1; C3H5-2, C3H4-3;
Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Cdrad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C5H3-1 + C3H5-3 <=> C5H4-1 + C3H4-3 # Reaction 1306
rate-constant: {A: 2.850705e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1306; RMG #1306
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-1; C3H5-3, C3H4-3;
Estimated using template [C_pri_rad;Cdpri_Csrad] for rate rule [C_rad/H2/Ct;Cdpri_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C5H4-2 + CH3 <=> C5H3-1 + CH4 # Reaction 1307
rate-constant: {A: 0.1548, b: 4.34, Ea: 5.6}
note: |-
Reaction index: Chemkin #1307; RMG #1307
Template reaction: H_Abstraction
Flux pairs: C5H4-2, C5H3-1; CH3, CH4;
Exact match found for rate rule [Cd_Cdd/H2;C_methyl]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C5H4-1 + C2H <=> C5H3-1 + C2H2-1 # Reaction 1308
rate-constant: {A: 482.2588, b: 3.145, Ea: 5.043}
note: |-
Reaction index: Chemkin #1308; RMG #1308
Template reaction: H_Abstraction
Flux pairs: C5H4-1, C5H3-1; C2H, C2H2-1;
Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C5H4-2 + C2H <=> C5H3-1 + C2H2-1 # Reaction 1309
rate-constant: {A: 28.52, b: 3.317, Ea: 6.61}
note: |-
Reaction index: Chemkin #1309; RMG #1309
Template reaction: H_Abstraction
Flux pairs: C5H4-2, C5H3-1; C2H, C2H2-1;
Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C5H4-2 + H <=> C5H3-1 + H2 # Reaction 1310
rate-constant: {A: 14.13, b: 3.852, Ea: 3.502}
note: |-
Reaction index: Chemkin #1310; RMG #1310
Template reaction: H_Abstraction
Flux pairs: C5H4-2, C5H3-1; H, H2;
From training reaction 248 used for Cd_Cdd/H2;H_rad
Exact match found for rate rule [Cd_Cdd/H2;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C5H4-1 + HO <=> C5H3-1 + H2O # Reaction 1311
rate-constant: {A: 1.256e+04, b: 2.794, Ea: 0.153}
note: |-
Reaction index: Chemkin #1311; RMG #1311
Template reaction: H_Abstraction
Flux pairs: C5H4-1, C5H3-1; HO, H2O;
From training reaction 255 used for C/H3/Ct;O_pri_rad
Exact match found for rate rule [C/H3/Ct;O_pri_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C5H4-2 + HO <=> C5H3-1 + H2O # Reaction 1312
rate-constant: {A: 3.383e+04, b: 2.802, Ea: 0.933}
note: |-
Reaction index: Chemkin #1312; RMG #1312
Template reaction: H_Abstraction
Flux pairs: C5H4-2, C5H3-1; HO, H2O;
From training reaction 256 used for Cd_Cdd/H2;O_pri_rad
Exact match found for rate rule [Cd_Cdd/H2;O_pri_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C5H3-6 (+M) <=> C5H3-1 (+M) # Reaction 1313
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-2.043, 0.254, -0.03657, 2.916e-04]
- [11.63, 0.4503, -0.05885, -1.098e-03]
- [-0.1749, 0.3108, -0.02735, -3.842e-03]
- [-0.161, 0.1599, -1.156e-04, -4.2e-03]
- [-0.08452, 0.05213, 0.01079, -1.827e-03]
- [-0.02821, 5.5e-04, 8.329e-03, 9.519e-04]
note: |-
Reaction index: Chemkin #1313; RMG #1313
PDep reaction: PDepNetwork #2855
Flux pairs: C5H3-6, C5H3-1;
- equation: C4H3-3 + C4H7-1 <=> C4H6-5 + C4H4-1 # Reaction 1314
rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1314; RMG #1314
Template reaction: Disproportionation
Flux pairs: C4H3-3, C4H6-5; C4H7-1, C4H4-1;
Estimated using template [Cd_rad;Cpri_Rrad] for rate rule [Cd_rad/OneDe;C/H2/Cd_Csrad]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H3-3 + C4H7-2 <=> C4H6-5 + C4H4-1 # Reaction 1315
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1315; RMG #1315
Template reaction: Disproportionation
Flux pairs: C4H3-3, C4H6-5; C4H7-2, C4H4-1;
Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/OneDe;Cmethyl_Csrad/H/Cd]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H3-1 + C4H7-1 <=> C4H6-5 + C4H4-1 # Reaction 1316
rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1316; RMG #1316
Template reaction: Disproportionation
Flux pairs: C4H3-1, C4H6-5; C4H7-1, C4H4-1;
Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/Cd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H3-1 + C4H7-2 <=> C4H6-5 + C4H4-1 # Reaction 1317
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1317; RMG #1317
Template reaction: Disproportionation
Flux pairs: C4H3-1, C4H6-5; C4H7-2, C4H4-1;
Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H3-3 + C3H3O-2 <=> C3H2O-1 + C4H4-1 # Reaction 1318
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1318; RMG #1318
Template reaction: Disproportionation
Flux pairs: C4H3-3, C3H2O-1; C3H3O-2, C4H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C4H3-1 + C3H3O-2 <=> C3H2O-1 + C4H4-1 # Reaction 1319
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1319; RMG #1319
Template reaction: Disproportionation
Flux pairs: C4H3-1, C3H2O-1; C3H3O-2, C4H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H3O-2 + HO2 <=> C3H2O-1 + H2O2 # Reaction 1320
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #1320; RMG #1320
Template reaction: Disproportionation
Flux pairs: HO2, H2O2; C3H3O-2, C3H2O-1;
Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H6-1 + C2HO <=> C3H5-3 + C2H2O-1 # Reaction 1321
rate-constant: {A: 4.92e-03, b: 4.34, Ea: 10.9}
note: |-
Reaction index: Chemkin #1321; RMG #1321
Template reaction: H_Abstraction
Flux pairs: C3H6-1, C3H5-3; C2HO, C2H2O-1;
Estimated using template [C/H3/Cd;Cd_Cdd_rad/H] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cdd_rad/H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H3O-2 + C3H3-4 <=> C3H4-5 + C3H2O-1 # Reaction 1322
rate-constant: {A: 6.83052e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1322; RMG #1322
Template reaction: Disproportionation
Flux pairs: C3H3-4, C3H4-5; C3H3O-2, C3H2O-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H/TwoDe;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C3H3O-2 + C3H3-3 <=> C3H4-5 + C3H2O-1 # Reaction 1323
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1323; RMG #1323
Template reaction: Disproportionation
Flux pairs: C3H3-3, C3H4-5; C3H3O-2, C3H2O-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C3H3O-2 + C3H3O-2 <=> C3H2O-1 + C3H4O-2 # Reaction 1324
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1324; RMG #1324
Template reaction: Disproportionation
Flux pairs: C3H3O-2, C3H4O-2; C3H3O-2, C3H2O-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C5H4-1 + C2H3 <=> C5H3-1 + C2H4-1 # Reaction 1325
rate-constant: {A: 0.02076, b: 4.34, Ea: 0.6}
note: |-
Reaction index: Chemkin #1325; RMG #1325
Template reaction: H_Abstraction
Flux pairs: C5H4-1, C5H3-1; C2H3, C2H4-1;
Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H2_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C5H4-2 + C2H3 <=> C5H3-1 + C2H4-1 # Reaction 1326
rate-constant: {A: 0.1668, b: 4.34, Ea: 1.0}
note: |-
Reaction index: Chemkin #1326; RMG #1326
Template reaction: H_Abstraction
Flux pairs: C5H4-2, C5H3-1; C2H3, C2H4-1;
Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H2_pri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C4H2-1 + CH3 (+M) <=> C5H5-13 (+M) # Reaction 1327
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.888, -1.349, -0.2616, -0.03647]
- [3.231, 1.204, 0.0401, 0.04429]
- [0.04646, 0.5698, 4.255e-03, 7.18e-03]
- [-0.2002, 0.2237, 0.01815, -0.0128]
- [-0.09509, 0.05505, 0.0199, -8.488e-03]
- [-0.01253, 3.493e-03, 6.573e-03, -2.203e-03]
note: |-
Reaction index: Chemkin #1327; RMG #1327
PDep reaction: PDepNetwork #1330
Flux pairs: C4H2-1, C5H5-13; CH3, C5H5-13;
- equation: C5H5-8 (+M) <=> C5H5-13 (+M) # Reaction 1328
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-2.945, -0.5573, -0.1273, 2.929e-03]
- [11.19, 1.024, -0.0227, -0.02141]
- [-0.1438, 0.389, 0.01518, -2.456e-03]
- [-0.2719, 0.1245, -5.662e-03, 2.259e-03]
- [-0.1534, 0.07043, -0.01317, -2.504e-03]
- [-0.0641, 0.06883, -4.304e-03, -5.098e-03]
note: |-
Reaction index: Chemkin #1328; RMG #1328
PDep reaction: PDepNetwork #2319
Flux pairs: C5H5-8, C5H5-13;
- equation: C5H5-13 (+M) <=> C3H4-3 + C2H (+M) # Reaction 1329
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-24.09, 0.7073, -0.1857, 0.01046]
- [30.95, 0.3941, 7.492e-03, -0.03785]
- [-0.05495, 0.07943, 0.03472, -3.881e-03]
- [-0.04039, 3.158e-03, 0.01721, 6.147e-03]
- [-0.04021, 0.01641, 6.026e-03, 2.097e-03]
- [-0.05075, 0.03166, 4.85e-03, -1.831e-03]
note: |-
Reaction index: Chemkin #1329; RMG #1329
PDep reaction: PDepNetwork #3132
Flux pairs: C5H5-13, C3H4-3; C5H5-13, C2H;
- equation: C5H5-13 (+M) <=> C4H3-3 + CH2-1 (+M) # Reaction 1330
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-33.36, 1.06, -0.1725, -0.02556]
- [41.13, 0.2602, 0.0692, -0.01141]
- [-0.2667, 0.01111, 0.01686, 8.666e-03]
- [-0.128, -0.01554, -1.084e-03, 4.031e-03]
- [-0.08769, 0.01034, 3.138e-03, 2.122e-04]
- [-0.08238, 0.02415, 8.43e-03, 1.493e-04]
note: |-
Reaction index: Chemkin #1330; RMG #1330
PDep reaction: PDepNetwork #3132
Flux pairs: C5H5-13, C4H3-3; C5H5-13, CH2-1;
- equation: C5H5-13 (+M) <=> C5H5-10 (+M) # Reaction 1331
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-17.5, 0.3247, -0.1798, -6.86e-03]
- [22.34, 0.6301, -0.05627, 2.822e-03]
- [0.1612, 0.2283, -0.01186, -0.01778]
- [0.03209, 0.0792, 0.01273, -7.017e-03]
- [-0.01344, 0.05528, 0.01016, 3.066e-03]
- [-0.03851, 0.05374, 2.012e-03, 3.114e-03]
note: |-
Reaction index: Chemkin #1331; RMG #1331
PDep reaction: PDepNetwork #3132
Flux pairs: C5H5-13, C5H5-10;
- equation: C5H5-13 (+M) <=> C4H3-3 + CH2-2 (+M) # Reaction 1332
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-33.78, 1.013, -0.1959, -0.03413]
- [40.35, 0.2682, 0.07199, -0.01029]
- [-0.4135, -1.227e-03, 0.0102, 5.949e-03]
- [-0.1882, -0.02177, -4.041e-03, 3.093e-03]
- [-0.1154, 0.01108, 3.845e-03, 7.592e-04]
- [-0.09668, 0.02682, 9.974e-03, 8.885e-04]
note: |-
Reaction index: Chemkin #1332; RMG #1332
PDep reaction: PDepNetwork #3132
Flux pairs: C5H5-13, C4H3-3; C5H5-13, CH2-2;
- equation: C5H3-1 (+M) <=> C5H3-8 (+M) # Reaction 1333
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-12.37, 0.2633, -0.1135, -0.02237]
- [17.39, 0.7848, -0.01236, 0.01077]
- [0.1222, 0.3519, 0.01306, -4.602e-03]
- [-0.1752, 0.0894, 0.02783, -4.495e-03]
- [-0.09798, -0.02995, 0.01991, 1.682e-03]
- [-0.02199, -0.03769, 2.353e-03, 4.435e-03]
note: |-
Reaction index: Chemkin #1333; RMG #1333
PDep reaction: PDepNetwork #2770
Flux pairs: C5H3-1, C5H3-8;
- equation: C5H3-8 (+M) <=> C5H3-6 (+M) # Reaction 1334
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [9.482, 1.424, -0.04149, -0.01545]
- [0.1294, 0.08741, 0.04533, 0.01488]
- [0.2175, -0.03395, -0.0165, -4.415e-03]
- [-4.194e-03, 5.569e-03, 3.029e-03, 1.085e-03]
- [-0.05571, 0.01891, 8.694e-03, 1.941e-03]
- [0.1158, -0.03202, -0.0149, -3.471e-03]
note: |-
Reaction index: Chemkin #1334; RMG #1334
PDep reaction: PDepNetwork #3133
Flux pairs: C5H3-8, C5H3-6;
- equation: C4H2-1 + CH3 (+M) <=> C5H5-12 (+M) # Reaction 1335
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-1.881, -1.134, -0.1484, -0.02518]
- [9.049, 0.9268, -0.01576, 0.0127]
- [0.5905, 0.3621, 7.829e-03, -5.989e-03]
- [0.05155, 0.08183, 0.03877, 1.433e-03]
- [0.03013, -0.01107, 0.01316, 9.435e-03]
- [0.03289, -1.342e-03, -0.01201, 6.594e-03]
note: |-
Reaction index: Chemkin #1335; RMG #1335
PDep reaction: PDepNetwork #1330
Flux pairs: C4H2-1, C5H5-12; CH3, C5H5-12;
- equation: C5H5-8 (+M) <=> C5H5-12 (+M) # Reaction 1336
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-4.657, -0.9534, -0.2697, -0.01016]
- [11.87, 1.483, 0.07137, -0.03616]
- [-0.1065, 0.3546, 0.02784, 0.01208]
- [-0.3231, 0.1004, -0.02182, 2.274e-03]
- [-0.2002, 0.09281, -0.01261, -5.664e-03]
- [-0.08097, 0.08783, 3.921e-03, -4.224e-03]
note: |-
Reaction index: Chemkin #1336; RMG #1336
PDep reaction: PDepNetwork #2319
Flux pairs: C5H5-8, C5H5-12;
- equation: C5H5-10 (+M) <=> C5H5-12 (+M) # Reaction 1337
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-16.22, 1.495, -3.021e-03, -1.412e-03]
- [20.22, 4.768e-03, 2.902e-03, 1.35e-03]
- [0.5154, -1.244e-03, -7.534e-04, -3.472e-04]
- [0.2046, -1.803e-04, -1.117e-04, -5.38e-05]
- [0.01612, 3.547e-04, 2.165e-04, 1.013e-04]
- [-0.05244, 3.25e-04, 1.99e-04, 9.364e-05]
note: |-
Reaction index: Chemkin #1337; RMG #1337
PDep reaction: PDepNetwork #2637
Flux pairs: C5H5-10, C5H5-12;
- equation: C5H5-12 (+M) <=> C5H5-13 (+M) # Reaction 1338
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [6.077, 0.5715, -0.09438, 1.612e-03]
- [4.172, 0.7675, -0.07446, -0.01531]
- [-0.3985, 0.2939, 9.091e-03, -8.098e-03]
- [-0.1843, 0.0743, 0.01151, 4.025e-03]
- [-0.1047, 0.03683, -3.551e-03, 4.928e-03]
- [-0.08052, 0.03864, -5.468e-03, 1.462e-03]
note: |-
Reaction index: Chemkin #1338; RMG #1338
PDep reaction: PDepNetwork #3134
Flux pairs: C5H5-12, C5H5-13;
- equation: C5H5-12 (+M) <=> C4H3-3 + CH2-2 (+M) # Reaction 1339
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-31.07, 1.182, -0.1072, -3.705e-03]
- [38.2, 0.1868, 0.03213, -0.0211]
- [-0.2783, 0.02535, 0.02108, 7.24e-03]
- [-0.1994, -7.439e-04, 6.438e-03, 6.136e-03]
- [-0.1777, 0.01156, 4.316e-03, 1.102e-03]
- [-0.1358, 0.01784, 5.379e-03, -5.786e-04]
note: |-
Reaction index: Chemkin #1339; RMG #1339
PDep reaction: PDepNetwork #3134
Flux pairs: C5H5-12, C4H3-3; C5H5-12, CH2-2;
- equation: C5H5-12 (+M) <=> C3H4-3 + C2H (+M) # Reaction 1340
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-21.72, 0.652, -0.2192, -4.193e-03]
- [28.8, 0.4227, 0.02286, -0.03203]
- [-4.593e-03, 0.06559, 0.02746, -6.467e-03]
- [-0.1129, -4.227e-03, 0.01372, 5.108e-03]
- [-0.1319, 0.0181, 7.77e-03, 3.222e-03]
- [-0.102, 0.03473, 7.34e-03, -4.547e-04]
note: |-
Reaction index: Chemkin #1340; RMG #1340
PDep reaction: PDepNetwork #3134
Flux pairs: C5H5-12, C3H4-3; C5H5-12, C2H;
- equation: C5H5-12 (+M) <=> C4H3-3 + CH2-1 (+M) # Reaction 1341
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-30.9, 1.025, -0.193, -0.03465]
- [38.92, 0.2676, 0.07398, -9.056e-03]
- [-0.2473, -1.199e-03, 0.01015, 6.145e-03]
- [-0.2194, -0.02158, -4.234e-03, 2.957e-03]
- [-0.1921, 0.01092, 3.828e-03, 7.577e-04]
- [-0.1414, 0.02632, 9.983e-03, 1.015e-03]
note: |-
Reaction index: Chemkin #1341; RMG #1341
PDep reaction: PDepNetwork #3134
Flux pairs: C5H5-12, C4H3-3; C5H5-12, CH2-1;
- equation: C5H3-1 + H (+M) <=> C3H3-1 + C2H (+M) # Reaction 1342
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [0.8293, -0.1291, -0.06742, -0.02261]
- [11.28, 0.1341, 0.0679, 0.02098]
- [-0.133, 0.0122, 8.466e-03, 4.561e-03]
- [-0.04201, -0.01194, -5.738e-03, -1.457e-03]
- [-0.0121, -7.216e-03, -4.109e-03, -1.645e-03]
- [-2.962e-03, -1.389e-03, -1.017e-03, -5.963e-04]
note: |-
Reaction index: Chemkin #1342; RMG #1342
PDep reaction: PDepNetwork #2854
Flux pairs: C5H3-1, C3H3-1; H, C2H;
- equation: C5H3-1 + H (+M) <=> C5H3-6 + H (+M) # Reaction 1343
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.556, -0.6951, -0.1071, 0.01087]
- [3.664, 0.7034, 0.05771, -0.02482]
- [0.1906, 0.1, 0.06571, 5.672e-03]
- [-0.02768, -0.06644, 6.034e-03, 0.01097]
- [-0.0138, -0.04672, -0.01621, 1.337e-03]
- [6.65e-03, -9.765e-03, -0.01001, -3.217e-03]
note: |-
Reaction index: Chemkin #1343; RMG #1343
PDep reaction: PDepNetwork #2854
Flux pairs: C5H3-1, C5H3-6; H, H;
- equation: C4H2-1 + CH3 (+M) <=> C5H5-11 (+M) # Reaction 1344
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [7.597, -0.2099, -0.24, -0.05605]
- [2.625, 0.6995, 0.075, 0.02518]
- [-0.08729, 0.3398, 1.845e-03, 9.893e-03]
- [-0.114, 0.1776, -2.159e-03, -4.455e-03]
- [-0.04985, 0.08074, 0.01042, -3.775e-03]
- [-0.04009, 0.0276, 0.013, -7.431e-04]
note: |-
Reaction index: Chemkin #1344; RMG #1344
PDep reaction: PDepNetwork #1330
Flux pairs: C4H2-1, C5H5-11; CH3, C5H5-11;
- equation: C5H5-11 (+M) <=> C5H5-8 (+M) # Reaction 1345
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [3.864, 0.4638, -0.05217, -1.017e-04]
- [6.671, 0.6965, -0.04423, -0.01039]
- [-0.4808, 0.3038, 0.0202, -8.399e-03]
- [-0.2014, 0.03784, 0.03444, 2.987e-04]
- [-0.05388, -0.03598, 0.0152, 4.761e-03]
- [4.687e-03, -0.01837, 3.03e-04, 2.99e-03]
note: |-
Reaction index: Chemkin #1345; RMG #1345
PDep reaction: PDepNetwork #3135
Flux pairs: C5H5-11, C5H5-8;
- equation: C5H5-11 (+M) <=> C5H5-10 (+M) # Reaction 1346
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-5.206, 0.9993, -0.1474, -3.999e-03]
- [12.81, 0.4989, 0.1076, -0.02146]
- [-0.195, 0.03149, 0.03999, 0.01453]
- [0.01629, -0.05558, -9.888e-03, 7.401e-03]
- [0.02339, -0.01775, -9.883e-03, -1.689e-03]
- [-0.02435, 0.01429, 1.924e-03, -2.061e-03]
note: |-
Reaction index: Chemkin #1346; RMG #1346
PDep reaction: PDepNetwork #3135
Flux pairs: C5H5-11, C5H5-10;
- equation: C5H5-11 (+M) <=> C5H5-13 (+M) # Reaction 1347
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [2.551, 0.4902, -0.04977, -2.345e-03]
- [7.057, 0.734, -0.04431, -0.01004]
- [-0.4065, 0.2906, 0.02481, -6.707e-03]
- [-0.1334, 6.749e-03, 0.03689, 2.375e-03]
- [-0.02244, -0.05397, 0.0144, 5.287e-03]
- [-8.321e-03, -0.01816, -1.687e-03, 2.405e-03]
note: |-
Reaction index: Chemkin #1347; RMG #1347
PDep reaction: PDepNetwork #3135
Flux pairs: C5H5-11, C5H5-13;
- equation: C5H5-12 (+M) <=> C5H5-11 (+M) # Reaction 1348
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [0.3396, -0.3808, -0.1874, -4.449e-03]
- [8.992, 0.707, 0.02508, -0.01947]
- [0.07992, 0.1833, -0.01143, 0.01447]
- [-0.1408, 0.07664, -0.0279, 3.365e-03]
- [-0.1253, 0.07307, -8.438e-03, -5.712e-03]
- [-0.06765, 0.05185, 6.586e-03, -3.752e-03]
note: |-
Reaction index: Chemkin #1348; RMG #1348
PDep reaction: PDepNetwork #3134
Flux pairs: C5H5-12, C5H5-11;
- equation: H2O + CH2-2 (+M) <=> CH4O (+M) # Reaction 1349
type: falloff
low-P-rate-constant: {A: 1.68e+41, b: -7.192, Ea: 5.777}
high-P-rate-constant: {A: 2.94e+12, b: 0.053, Ea: -1.897}
Troe: {A: 0.992, T3: 943.0, T1: 4.73e+04, T2: 4.71e+04}
efficiencies: {CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5, CH4O: 3.0,
C2H6: 3.0}
note: |-
Reaction index: Chemkin #1349; RMG #1349
Library reaction: FFCM1(-)
Flux pairs: H2O, CH4O; CH2-2, CH4O;
- equation: HO + CH3 (+M) <=> CH4O (+M) # Reaction 1350
type: falloff
low-P-rate-constant: {A: 7.24e+36, b: -6.0, Ea: 3.226}
high-P-rate-constant: {A: 6.21e+13, b: -0.018, Ea: -0.033}
Troe: {A: 0.1855, T3: 156.0, T1: 1680.0, T2: 4530.0}
efficiencies: {CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5, CH4O: 3.0,
C2H6: 3.0}
note: |-
Reaction index: Chemkin #1350; RMG #1350
Library reaction: FFCM1(-)
Flux pairs: HO, CH4O; CH3, CH4O;
- equation: CH3O-1 + H (+M) <=> CH4O (+M) # Reaction 1351
type: falloff
low-P-rate-constant: {A: 6.7e+40, b: -7.38, Ea: 9.177}
high-P-rate-constant: {A: 2.44e+11, b: 0.76, Ea: 0.0}
Troe: {A: 0.684, T3: 3.7e+04, T1: 4.15e+04, T2: 3980.0}
efficiencies: {CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5, CH4O: 3.0,
C2H6: 3.0}
note: |-
Reaction index: Chemkin #1351; RMG #1351
Library reaction: FFCM1(-)
Flux pairs: CH3O-1, CH4O; H, CH4O;
- equation: CH3O-2 + H (+M) <=> CH4O (+M) # Reaction 1352
type: falloff
low-P-rate-constant: {A: 1.34e+41, b: -7.38, Ea: 9.177}
high-P-rate-constant: {A: 6.67e+10, b: 0.96, Ea: 0.0}
Troe: {A: 0.684, T3: 3.7e+04, T1: 4.15e+04, T2: 3980.0}
efficiencies: {Ar: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2O: 6.0, CH2O: 2.5,
CH4O: 3.0, C2H6: 3.0}
note: |-
Reaction index: Chemkin #1352; RMG #1352
Library reaction: FFCM1(-)
Flux pairs: CH3O-2, CH4O; H, CH4O;
- equation: CH4O + H <=> CH3O-2 + H2 # Reaction 1353
rate-constant: {A: 1.55e+06, b: 2.351, Ea: 5.912}
note: |-
Reaction index: Chemkin #1353; RMG #1353
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-2; H, H2;
- equation: CH4O + H <=> CH3O-1 + H2 # Reaction 1354
rate-constant: {A: 5.49e+06, b: 2.147, Ea: 11.134}
note: |-
Reaction index: Chemkin #1354; RMG #1354
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-1; H, H2;
- equation: CH4O + O <=> CH3O-2 + HO # Reaction 1355
rate-constant: {A: 2.47e+13, b: 0.0, Ea: 5.306}
note: |-
Reaction index: Chemkin #1355; RMG #1355
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-2; O, HO;
- equation: CH4O + O <=> CH3O-1 + HO # Reaction 1356
rate-constant: {A: 8.2e+12, b: 0.0, Ea: 9.04}
note: |-
Reaction index: Chemkin #1356; RMG #1356
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-1; O, HO;
- equation: CH4O + HO <=> CH3O-2 + H2O # Reaction 1357
rate-constant: {A: 1.42e+05, b: 2.37, Ea: -0.965}
note: |-
Reaction index: Chemkin #1357; RMG #1357
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-2; HO, H2O;
- equation: CH4O + HO <=> CH3O-1 + H2O # Reaction 1358
rate-constant: {A: 1.6e+04, b: 2.7, Ea: 0.053}
note: |-
Reaction index: Chemkin #1358; RMG #1358
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-1; HO, H2O;
- equation: CH4O + O2 <=> CH3O-2 + HO2 # Reaction 1359
rate-constant: {A: 3.58e+05, b: 2.27, Ea: 42.76}
note: |-
Reaction index: Chemkin #1359; RMG #1359
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-2; O2, HO2;
- equation: CH4O + HO2 <=> CH3O-2 + H2O2 # Reaction 1360
rate-constant: {A: 2.28e-05, b: 5.06, Ea: 10.213}
note: |-
Reaction index: Chemkin #1360; RMG #1360
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-2; HO2, H2O2;
- equation: CH4O + HO2 <=> CH3O-1 + H2O2 # Reaction 1361
rate-constant: {A: 0.0334, b: 4.12, Ea: 16.233}
note: |-
Reaction index: Chemkin #1361; RMG #1361
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-1; HO2, H2O2;
- equation: CH4O + CH <=> CH3 + CH2O # Reaction 1362
rate-constant: {A: 9.04e+18, b: -1.93, Ea: 0.0}
note: |-
Reaction index: Chemkin #1362; RMG #1362
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH2O; CH, CH3;
- equation: CH4O + CH2-1 <=> CH3O-2 + CH3 # Reaction 1363
rate-constant: {A: 32.0, b: 3.2, Ea: 7.175}
note: |-
Reaction index: Chemkin #1363; RMG #1363
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-2; CH2-1, CH3;
- equation: CH4O + CH2-1 <=> CH3O-1 + CH3 # Reaction 1364
rate-constant: {A: 14.5, b: 3.1, Ea: 6.94}
note: |-
Reaction index: Chemkin #1364; RMG #1364
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-1; CH2-1, CH3;
- equation: CH4O + CH2-2 <=> CH3O-1 + CH3 # Reaction 1365
rate-constant: {A: 7.0e+12, b: 0.0, Ea: -0.55}
note: |-
Reaction index: Chemkin #1365; RMG #1365
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-1; CH2-2, CH3;
- equation: CH4O + CH2-2 <=> CH3O-2 + CH3 # Reaction 1366
rate-constant: {A: 2.0e+13, b: 0.0, Ea: -0.55}
note: |-
Reaction index: Chemkin #1366; RMG #1366
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-2; CH2-2, CH3;
- equation: CH4O + CH3 <=> CH3O-2 + CH4 # Reaction 1367
rate-constant: {A: 665.0, b: 3.03, Ea: 8.72}
note: |-
Reaction index: Chemkin #1367; RMG #1367
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-2; CH3, CH4;
- equation: CH4O + CH3 <=> CH3O-1 + CH4 # Reaction 1368
rate-constant: {A: 2.15e+04, b: 2.27, Ea: 8.71}
note: |-
Reaction index: Chemkin #1368; RMG #1368
Library reaction: FFCM1(-)
Flux pairs: CH4O, CH3O-1; CH3, CH4;
- equation: CH4O + C2H <=> CH3O-2 + C2H2-1 # Reaction 1369
rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1369; RMG #1369
Library reaction: FFCM1(-)
Flux pairs: C2H, C2H2-1; CH4O, CH3O-2;
- equation: CH4O + C2H <=> CH3O-1 + C2H2-1 # Reaction 1370
rate-constant: {A: 1.2e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1370; RMG #1370
Library reaction: FFCM1(-)
Flux pairs: C2H, C2H2-1; CH4O, CH3O-1;
- equation: CH4O + C2H3 <=> C2H4-1 + CH3O-2 # Reaction 1371
rate-constant: {A: 32.0, b: 3.2, Ea: 7.175}
note: |-
Reaction index: Chemkin #1371; RMG #1371
Library reaction: FFCM1(-)
Flux pairs: C2H3, C2H4-1; CH4O, CH3O-2;
- equation: CH4O + C2H3 <=> CH3O-1 + C2H4-1 # Reaction 1372
rate-constant: {A: 14.5, b: 3.1, Ea: 6.94}
note: |-
Reaction index: Chemkin #1372; RMG #1372
Library reaction: FFCM1(-)
Flux pairs: C2H3, C2H4-1; CH4O, CH3O-1;
- equation: CH4O + C2H5 <=> C2H6 + CH3O-2 # Reaction 1373
rate-constant: {A: 32.0, b: 3.2, Ea: 7.175}
note: |-
Reaction index: Chemkin #1373; RMG #1373
Library reaction: FFCM1(-)
Flux pairs: C2H5, C2H6; CH4O, CH3O-2;
- equation: CH3O-1 + HO2 <=> CH4O + O2 # Reaction 1374
rate-constant: {A: 1.4e+11, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1374; RMG #1374
Template reaction: H_Abstraction
Flux pairs: HO2, O2; CH3O-1, CH4O;
Matched reaction 200 CH3O-2 + HO2_r12 <=> CH3OH_p + O2 in H_Abstraction/training
This reaction matched rate rule [O/H/NonDeC;O2b]
family: H_Abstraction
- equation: CH3O-1 + CHO <=> CH4O + CO # Reaction 1375
rate-constant: {A: 9.03e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1375; RMG #1375
Template reaction: CO_Disproportionation
Flux pairs: CH3O-1, CH4O; CHO, CO;
Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training
This reaction matched rate rule [O_rad/NonDeC;HCO]
family: CO_Disproportionation
- equation: CH3O-2 + CHO <=> CH4O + CO # Reaction 1376
rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1376; RMG #1376
Template reaction: CO_Disproportionation
Flux pairs: CH3O-2, CH4O; CHO, CO;
Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training
This reaction matched rate rule [C_rad/H2/O;HCO]
family: CO_Disproportionation
- equation: CH3O-2 + CHO2-1 <=> CH4O + CO2 # Reaction 1377
rate-constant: {A: 4.82e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1377; RMG #1377
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; CHO2-1, CO2;
Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: CH3O-1 + CHO2-1 <=> CH4O + CO2 # Reaction 1378
rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1378; RMG #1378
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; CHO2-1, CO2;
Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: CH3O-2 + CHO2-2 <=> CH4O + CO2 # Reaction 1379
rate-constant: {A: 1.127852e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1379; RMG #1379
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; CHO2-2, CO2;
Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: CH3O-1 + CHO2-2 <=> CH4O + CO2 # Reaction 1380
rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1380; RMG #1380
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; CHO2-2, CO2;
Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C2H3 + CH3O-2 <=> CH4O + C2H2-1 # Reaction 1381
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1381; RMG #1381
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C2H3, C2H2-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: CH3O-1 + C2H3 <=> CH4O + C2H2-1 # Reaction 1382
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #1382; RMG #1382
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C2H3, C2H2-1;
Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: CH3O-2 + CH3O-2 <=> CH4O + CH2O # Reaction 1383
rate-constant: {A: 4.82e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1383; RMG #1383
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; CH3O-2, CH2O;
Exact match found for rate rule [C_rad/H2/O;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: CH3O-1 + CH3O-2 <=> CH4O + CH2O # Reaction 1384
duplicate: true
rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1384; RMG #1384
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; CH3O-2, CH2O;
Exact match found for rate rule [O_rad/NonDeC;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: CH3O-1 + CH3O-2 <=> CH4O + CH2O # Reaction 1385
duplicate: true
rate-constant: {A: 8.67e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1385; RMG #1385
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; CH3O-1, CH2O;
Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: CH3O-1 + CH3O-1 <=> CH4O + CH2O # Reaction 1386
rate-constant: {A: 7.23e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1386; RMG #1386
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; CH3O-1, CH2O;
Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C2H5 + CH3O-2 <=> CH4O + C2H4-1 # Reaction 1387
rate-constant: {A: 8.67e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1387; RMG #1387
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C2H5, C2H4-1;
Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: CH3O-1 + C2H5 <=> CH4O + C2H4-1 # Reaction 1388
rate-constant: {A: 7.23e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1388; RMG #1388
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C2H5, C2H4-1;
Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: CH3O-1 + CH3O-2 <=> CH4O + CH2O # Reaction 1389
duplicate: true
rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1389; RMG #1389
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; CH3O-2, CH2O;
Exact match found for rate rule [O_rad/NonDeC;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: CH3O-1 + CH3O-2 <=> CH4O + CH2O # Reaction 1390
duplicate: true
rate-constant: {A: 8.67e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1390; RMG #1390
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; CH3O-1, CH2O;
Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3O-2 + O2 (+M) <=> C3H3O3-1 (+M) # Reaction 1391
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.76, 1.204, -0.1301, -0.02786]
- [-0.7535, 0.2446, 0.09408, 0.01053]
- [-0.4946, 6.498e-03, 0.01568, 0.01184]
- [-0.2941, 7.639e-03, 3.587e-03, 1.839e-03]
- [-0.1966, 0.01322, 6.088e-03, 1.27e-03]
- [-0.1471, 0.02305, 8.366e-03, 5.149e-04]
note: |-
Reaction index: Chemkin #1391; RMG #1391
PDep reaction: PDepNetwork #554
Flux pairs: C3H3O-2, C3H3O3-1; O2, C3H3O3-1;
- equation: C3H3O3-2 (+M) <=> C3H3O3-1 (+M) # Reaction 1392
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.674, 1.235, -0.08455, -0.01071]
- [1.647, 0.234, 0.06586, 4.954e-05]
- [-0.3026, 0.01417, -3.951e-04, 4.509e-04]
- [-0.1011, -5.301e-03, 4.727e-04, 1.451e-03]
- [-0.07362, -3.298e-03, 3.231e-03, 1.12e-03]
- [-0.02199, -3.264e-03, -5.968e-04, 2.115e-04]
note: |-
Reaction index: Chemkin #1392; RMG #1392
PDep reaction: PDepNetwork #982
Flux pairs: C3H3O3-2, C3H3O3-1;
- equation: C3H5-1 + CH3O-2 <=> C3H4-1 + CH4O # Reaction 1393
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1393; RMG #1393
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C3H5-1, C3H4-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/O;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C3H5-1 + CH3O-1 <=> C3H4-1 + CH4O # Reaction 1394
rate-constant: {A: 1.4e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #1394; RMG #1394
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C3H5-1, C3H4-1;
Estimated using template [O_sec_rad;CH_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C3H5-2 + CH3O-2 <=> C3H4-1 + CH4O # Reaction 1395
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1395; RMG #1395
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C3H5-2, C3H4-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-2 + CH3O-1 <=> C3H4-1 + CH4O # Reaction 1396
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #1396; RMG #1396
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C3H5-2, C3H4-1;
Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H5-2 + CH3O-2 <=> C3H4-3 + CH4O # Reaction 1397
rate-constant: {A: 8.67e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1397; RMG #1397
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C3H5-2, C3H4-3;
Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-2 + CH3O-1 <=> C3H4-3 + CH4O # Reaction 1398
rate-constant: {A: 7.23e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1398; RMG #1398
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C3H5-2, C3H4-3;
Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Cdrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H5-3 + CH3O-2 <=> C3H4-3 + CH4O # Reaction 1399
rate-constant: {A: 2.850705e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1399; RMG #1399
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C3H5-3, C3H4-3;
Estimated using template [C_pri_rad;Cdpri_Csrad] for rate rule [C_rad/H2/O;Cdpri_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H5-3 + CH3O-1 <=> C3H4-3 + CH4O # Reaction 1400
rate-constant: {A: 1.2055e+13, b: 0.0, Ea: 3.0}
note: |-
Reaction index: Chemkin #1400; RMG #1400
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C3H5-3, C3H4-3;
Estimated using average of templates [O_rad;Cdpri_Csrad] + [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C4H7-1 + CH3O-2 <=> C4H6-5 + CH4O # Reaction 1401
rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1401; RMG #1401
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C4H7-1, C4H6-5;
Estimated using template [C_rad/H2/O;Cpri_Rrad] for rate rule [C_rad/H2/O;C/H2/Cd_Csrad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-1 + CH3O-1 <=> C4H6-5 + CH4O # Reaction 1402
rate-constant: {A: 4.82e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1402; RMG #1402
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C4H7-1, C4H6-5;
Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeC;C/H2/Cd_Csrad]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H7-2 + CH3O-2 <=> C4H6-5 + CH4O # Reaction 1403
rate-constant: {A: 8.67e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1403; RMG #1403
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C4H7-2, C4H6-5;
Estimated using template [C_rad/H2/O;Cmethyl_Csrad] for rate rule [C_rad/H2/O;Cmethyl_Csrad/H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C4H7-2 + CH3O-1 <=> C4H6-5 + CH4O # Reaction 1404
rate-constant: {A: 7.23e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1404; RMG #1404
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C4H7-2, C4H6-5;
Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/NonDeC;Cmethyl_Csrad/H/Cd]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C3H3O-2 + CH3O-2 <=> C3H2O-1 + CH4O # Reaction 1405
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1405; RMG #1405
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C3H3O-2, C3H2O-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H3O-2 + CH3O-1 <=> C3H2O-1 + CH4O # Reaction 1406
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #1406; RMG #1406
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C3H3O-2, C3H2O-1;
Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: CH3O-2 + C2H3O-1 <=> CH4O + C2H2O-1 # Reaction 1407
rate-constant: {A: 8.67e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1407; RMG #1407
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C2H3O-1, C2H2O-1;
Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: CH3O-1 + C2H3O-1 <=> CH4O + C2H2O-1 # Reaction 1408
rate-constant: {A: 7.23e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1408; RMG #1408
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C2H3O-1, C2H2O-1;
Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_COrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: CH3O-2 + C2H3O-2 <=> CH4O + C2H2O-1 # Reaction 1409
rate-constant: {A: 2.850705e+11, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1409; RMG #1409
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C2H3O-2, C2H2O-1;
Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad]
Euclidian distance = 1.41421356237
family: Disproportionation
- equation: CH3O-1 + C2H3O-2 <=> CH4O + C2H2O-1 # Reaction 1410
rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1410; RMG #1410
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C2H3O-2, C2H2O-1;
Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H3O3-1 (+M) <=> C3H3O2-5 + O (+M) # Reaction 1411
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-3.271, 1.242, -0.1157, -0.02638]
- [13.07, 0.2513, 0.1012, 0.01466]
- [-0.5447, -3.216e-03, 0.01076, 0.0108]
- [-0.2747, -1.109e-03, -1.29e-03, 1.271e-05]
- [-0.1627, 4.659e-03, 2.371e-03, 4.871e-04]
- [-0.1208, 0.01473, 5.53e-03, 4.718e-04]
note: |-
Reaction index: Chemkin #1411; RMG #1411
PDep reaction: PDepNetwork #3148
Flux pairs: C3H3O3-1, C3H3O2-5; C3H3O3-1, O;
- equation: H + C4H4-1 (+M) <=> C3H3-1 + CH2-2 (+M) # Reaction 1412
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-10.37, -0.02604, -0.01444, -5.656e-03]
- [21.17, 0.02283, 0.01213, 4.345e-03]
- [-0.2124, 1.758e-03, 1.259e-03, 6.679e-04]
- [-0.09736, -2.264e-03, -1.177e-03, -3.797e-04]
- [-0.03964, -1.452e-03, -8.581e-04, -3.669e-04]
- [-0.01613, -1.705e-04, -1.353e-04, -8.732e-05]
note: |-
Reaction index: Chemkin #1412; RMG #1412
PDep reaction: PDepNetwork #2307
Flux pairs: C4H4-1, C3H3-1; H, CH2-2;
- equation: C3H4-3 + CH3O-1 <=> C3H3-1 + CH4O # Reaction 1413
rate-constant: {A: 8.4e-03, b: 4.36, Ea: 14.2}
note: |-
Reaction index: Chemkin #1413; RMG #1413
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; CH3O-1, CH4O;
Estimated using template [Cd_Cdd/H2;O_sec_rad] for rate rule [Cd_Cdd/H2;O_rad/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H4-3 + CH3O-2 <=> C3H3-1 + CH4O # Reaction 1414
rate-constant: {A: 0.06081665, b: 4.34, Ea: 11.183}
note: |-
Reaction index: Chemkin #1414; RMG #1414
Template reaction: H_Abstraction
Flux pairs: C3H4-3, C3H3-1; CH3O-2, CH4O;
Estimated using template [Cd_Cdd/H2;C_pri_rad] for rate rule [Cd_Cdd/H2;C_rad/H2/O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C3H4-1 + CH3O-1 <=> C3H3-1 + CH4O # Reaction 1415
rate-constant: {A: 1385.695, b: 2.845, Ea: 4.539}
note: |-
Reaction index: Chemkin #1415; RMG #1415
Template reaction: H_Abstraction
Flux pairs: C3H4-1, C3H3-1; CH3O-1, CH4O;
Estimated using average of templates [C/H3/OneDe;O_rad/NonDeC] + [C/H3/Ct;O_sec_rad] for rate rule [C/H3/Ct;O_rad/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H4-1 + CH3O-2 <=> C3H3-1 + CH4O # Reaction 1416
rate-constant: {A: 9.283464e-03, b: 4.34, Ea: 11.333}
note: |-
Reaction index: Chemkin #1416; RMG #1416
Template reaction: H_Abstraction
Flux pairs: C3H4-1, C3H3-1; CH3O-2, CH4O;
Estimated using template [C/H3/Ct;C_pri_rad] for rate rule [C/H3/Ct;C_rad/H2/O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C3H7 + CH3O-2 <=> C3H6-1 + CH4O # Reaction 1417
rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1417; RMG #1417
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C3H7, C3H6-1;
Exact match found for rate rule [C_rad/H2/O;C/H2/Nd_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H7 + CH3O-1 <=> C3H6-1 + CH4O # Reaction 1418
rate-constant: {A: 4.82e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1418; RMG #1418
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C3H7, C3H6-1;
Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H3-1 + CH3O-2 <=> C4H2-1 + CH4O # Reaction 1419
rate-constant: {A: 1.13842e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1419; RMG #1419
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C4H3-1, C4H2-1;
Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/O;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C4H3-1 + CH3O-1 <=> C4H2-1 + CH4O # Reaction 1420
rate-constant: {A: 1.4e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #1420; RMG #1420
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C4H3-1, C4H2-1;
Estimated using template [O_sec_rad;CH_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H/Deloc_d_Rrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C4H3-3 + CH3O-2 <=> C4H2-1 + CH4O # Reaction 1421
rate-constant: {A: 2.27684e+06, b: 1.87, Ea: -1.11}
note: |-
Reaction index: Chemkin #1421; RMG #1421
Template reaction: Disproportionation
Flux pairs: CH3O-2, CH4O; C4H3-3, C4H2-1;
Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C4H3-3 + CH3O-1 <=> C4H2-1 + CH4O # Reaction 1422
rate-constant: {A: 2.8e+04, b: 2.69, Ea: -1.61}
note: |-
Reaction index: Chemkin #1422; RMG #1422
Template reaction: Disproportionation
Flux pairs: CH3O-1, CH4O; C4H3-3, C4H2-1;
Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C5H3-1 + H (+M) <=> C5H4-5 (+M) # Reaction 1423
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.39, -0.8811, -0.07533, 0.01013]
- [1.645, 0.7588, -2.087e-04, -0.01617]
- [0.1377, 0.2283, 0.06039, -6.939e-03]
- [-0.1103, -0.02529, 0.03148, 7.078e-03]
- [-0.06708, -0.0636, -3.502e-03, 6.367e-03]
- [-0.01707, -0.03236, -0.01271, 4.899e-04]
note: |-
Reaction index: Chemkin #1423; RMG #1423
PDep reaction: PDepNetwork #2854
Flux pairs: C5H3-1, C5H4-5; H, C5H4-5;
- equation: C5H4-4 + H (+M) <=> C5H4-1 + H (+M) # Reaction 1424
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [11.73, -0.7877, -0.06382, 4.302e-03]
- [2.438, 0.8077, 0.01285, -0.01196]
- [0.06782, 0.1133, 0.05981, 4.984e-04]
- [-0.076, -0.09822, 9.84e-03, 7.968e-03]
- [-4.807e-03, -0.05738, -0.01558, 1.632e-03]
- [0.02254, -9.52e-04, -8.604e-03, -2.174e-03]
note: |-
Reaction index: Chemkin #1424; RMG #1424
PDep reaction: PDepNetwork #3454
Flux pairs: C5H4-4, C5H4-1; H, H;
- equation: C5H4-4 + CH3 <=> C5H3-1 + CH4 # Reaction 1425
rate-constant: {A: 0.0387, b: 4.34, Ea: 5.6}
note: |-
Reaction index: Chemkin #1425; RMG #1425
Template reaction: H_Abstraction
Flux pairs: C5H4-4, C5H3-1; CH3, CH4;
Estimated using an average for rate rule [Cd_allenic;C_methyl]
Euclidian distance = 0
family: H_Abstraction
- equation: C5H4-4 + C2H <=> C5H3-1 + C2H2-1 # Reaction 1426
rate-constant: {A: 1.21e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1426; RMG #1426
Template reaction: H_Abstraction
Flux pairs: C5H4-4, C5H3-1; C2H, C2H2-1;
Estimated using template [Cd_H;Ct_rad] for rate rule [Cd_allenic;Ct_rad/Ct]
Euclidian distance = 1.41421356237
family: H_Abstraction
- equation: C5H4-4 + H <=> C5H3-1 + H2 # Reaction 1427
rate-constant: {A: 3.5325, b: 3.852, Ea: 3.502}
note: |-
Reaction index: Chemkin #1427; RMG #1427
Template reaction: H_Abstraction
Flux pairs: C5H4-4, C5H3-1; H, H2;
Estimated using an average for rate rule [Cd_allenic;H_rad]
Euclidian distance = 0
family: H_Abstraction
- equation: C5H4-4 + HO <=> C5H3-1 + H2O # Reaction 1428
rate-constant: {A: 8457.5, b: 2.802, Ea: 0.933}
note: |-
Reaction index: Chemkin #1428; RMG #1428
Template reaction: H_Abstraction
Flux pairs: C5H4-4, C5H3-1; HO, H2O;
Estimated using an average for rate rule [Cd_allenic;O_pri_rad]
Euclidian distance = 0
family: H_Abstraction
- equation: C5H4-4 + HO <=> C5H3-6 + H2O # Reaction 1429
rate-constant: {A: 1.6915e+04, b: 2.802, Ea: 0.933}
note: |-
Reaction index: Chemkin #1429; RMG #1429
Template reaction: H_Abstraction
Flux pairs: C5H4-4, C5H3-6; HO, H2O;
From training reaction 256 used for Cd_Cdd/H2;O_pri_rad
Exact match found for rate rule [Cd_Cdd/H2;O_pri_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C5H4-4 + C2H <=> C5H3-6 + C2H2-1 # Reaction 1430
rate-constant: {A: 14.26, b: 3.317, Ea: 6.61}
note: |-
Reaction index: Chemkin #1430; RMG #1430
Template reaction: H_Abstraction
Flux pairs: C5H4-4, C5H3-6; C2H, C2H2-1;
Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C5H4-4 + H <=> C5H3-6 + H2 # Reaction 1431
rate-constant: {A: 7.065, b: 3.852, Ea: 3.502}
note: |-
Reaction index: Chemkin #1431; RMG #1431
Template reaction: H_Abstraction
Flux pairs: C5H4-4, C5H3-6; H, H2;
From training reaction 248 used for Cd_Cdd/H2;H_rad
Exact match found for rate rule [Cd_Cdd/H2;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C5H4-4 + C2H3 <=> C5H3-1 + C2H4-1 # Reaction 1432
rate-constant: {A: 4.389204e-03, b: 4.556, Ea: 3.37}
note: |-
Reaction index: Chemkin #1432; RMG #1432
Template reaction: H_Abstraction
Flux pairs: C5H4-4, C5H3-1; C2H3, C2H4-1;
Estimated using average of templates [Cd_H;Cd_Cd\H2_pri_rad] + [Cd_allenic;Cd_pri_rad] for rate rule [Cd_allenic;Cd_Cd\H2_pri_rad]
Euclidian distance = 1.0
family: H_Abstraction
- equation: C5H4-4 + CH3 <=> C5H3-6 + CH4 # Reaction 1433
rate-constant: {A: 0.0774, b: 4.34, Ea: 5.6}
note: |-
Reaction index: Chemkin #1433; RMG #1433
Template reaction: H_Abstraction
Flux pairs: C5H4-4, C5H3-6; CH3, CH4;
Exact match found for rate rule [Cd_Cdd/H2;C_methyl]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C5H3-1 + H (+M) <=> C5H4-4 (+M) # Reaction 1434
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [13.3, 0.4417, -0.07099, 0.01088]
- [-0.8673, 0.6126, -0.03833, -9.593e-03]
- [-0.5991, 0.2959, 0.02376, -0.01203]
- [-0.3161, 0.08134, 0.0323, -2.864e-03]
- [-0.1246, -0.01134, 0.01599, 3.047e-03]
- [-0.0253, -0.02999, 1.287e-03, 3.118e-03]
note: |-
Reaction index: Chemkin #1434; RMG #1434
PDep reaction: PDepNetwork #2854
Flux pairs: C5H3-1, C5H4-4; H, C5H4-4;
- equation: C5H4-5 (+M) <=> C5H4-4 (+M) # Reaction 1435
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [5.922, 0.2514, -0.0912, 0.01206]
- [3.764, 0.3226, -0.102, 3.558e-03]
- [-0.2154, 0.1118, -0.02343, -6.64e-03]
- [-0.0691, 0.02664, 5.858e-04, -4.888e-03]
- [-0.03736, 0.02243, -1.256e-03, -2.843e-03]
- [-0.03129, 0.0281, -3.098e-03, -2.927e-03]
note: |-
Reaction index: Chemkin #1435; RMG #1435
PDep reaction: PDepNetwork #3265
Flux pairs: C5H4-5, C5H4-4;
- equation: C5H3-1 + CHO <=> C5H4-4 + CO # Reaction 1436
rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1436; RMG #1436
Template reaction: CO_Disproportionation
Flux pairs: C5H3-1, C5H4-4; CHO, CO;
Estimated using template [Cd_rad;HCO] for rate rule [Cd_rad/OneDe;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation
- equation: C5H3-6 + CHO <=> C5H4-4 + CO # Reaction 1437
rate-constant: {A: 1.8066e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1437; RMG #1437
Template reaction: CO_Disproportionation
Flux pairs: C5H3-6, C5H4-4; CHO, CO;
From training reaction 6 used for Cd_pri_rad;HCO
Exact match found for rate rule [Cd_pri_rad;HCO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: CO_Disproportionation
- equation: C5H3-1 + C2H3 <=> C5H4-4 + C2H2-1 # Reaction 1438
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1438; RMG #1438
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-4; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/OneDe;Cds/H2_d_Crad]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C5H3-6 + C2H3 <=> C5H4-4 + C2H2-1 # Reaction 1439
rate-constant: {A: 1.466441e+07, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1439; RMG #1439
Template reaction: Disproportionation
Flux pairs: C5H3-6, C5H4-4; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 4.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C5H4-4 (+M) <=> C3H3-1 + C2H (+M) # Reaction 1440
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-30.86, 0.6716, 0.07088, 0.04648]
- [37.54, 0.153, 0.03611, -9.347e-03]
- [-0.699, 0.08163, 0.04092, -0.01155]
- [-0.2937, 0.0208, 7.99e-03, -3.135e-03]
- [-0.05255, -0.01444, -0.01461, 4.455e-03]
- [0.03406, -0.02213, -0.01569, 6.706e-03]
note: |-
Reaction index: Chemkin #1440; RMG #1440
PDep reaction: PDepNetwork #3266
Flux pairs: C5H4-4, C3H3-1; C5H4-4, C2H;
- equation: C5H3-6 + H (+M) <=> C5H4-4 (+M) # Reaction 1441
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [13.97, 0.1782, -0.02117, 1.915e-04]
- [-0.3409, 0.3269, -0.03573, -3.808e-04]
- [-0.3339, 0.2516, -0.02011, -1.831e-03]
- [-0.2523, 0.1607, -4.245e-03, -2.481e-03]
- [-0.1647, 0.08244, 5.383e-03, -1.783e-03]
- [-0.09451, 0.03089, 7.808e-03, -4.288e-04]
note: |-
Reaction index: Chemkin #1441; RMG #1441
PDep reaction: PDepNetwork #3654
Flux pairs: C5H3-6, C5H4-4; H, C5H4-4;
- equation: C5H3-1 + HO2 <=> C5H4-4 + O2 # Reaction 1442
rate-constant: {A: 3.186741e+04, b: 2.13, Ea: 7.192}
note: |-
Reaction index: Chemkin #1442; RMG #1442
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C5H3-1, C5H4-4;
Estimated using average of templates [X_H;Cd_allenic_rad] + [Orad_O_H;Y_rad] for rate rule [Orad_O_H;Cd_allenic_rad]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C5H3-6 + HO2 <=> C5H4-4 + O2 # Reaction 1443
rate-constant: {A: 0.04103367, b: 4.261, Ea: 16.022}
note: |-
Reaction index: Chemkin #1443; RMG #1443
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C5H3-6, C5H4-4;
Estimated using template [X_H;Cd_Cdd_rad/H] for rate rule [Orad_O_H;Cd_Cdd_rad/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C5H3-1 + CHO2-1 <=> C5H4-4 + CO2 # Reaction 1444
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1444; RMG #1444
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-4; CHO2-1, CO2;
Estimated using template [Cd_rad;O_Rrad] for rate rule [Cd_rad/OneDe;O_COrad]
Euclidian distance = 2.2360679775
family: Disproportionation
- equation: C5H3-6 + CHO2-1 <=> C5H4-4 + CO2 # Reaction 1445
rate-constant: {A: 6.02e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1445; RMG #1445
Template reaction: Disproportionation
Flux pairs: C5H3-6, C5H4-4; CHO2-1, CO2;
Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C5H3-1 + CHO2-2 <=> C5H4-4 + CO2 # Reaction 1446
rate-constant: {A: 6.459636e+12, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #1446; RMG #1446
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-4; CHO2-2, CO2;
Estimated using template [Cd_rad;XH_s_Rrad] for rate rule [Cd_rad/OneDe;COpri_Orad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H3-6 + CHO2-2 <=> C5H4-4 + CO2 # Reaction 1447
rate-constant: {A: 1.291927e+13, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #1447; RMG #1447
Template reaction: Disproportionation
Flux pairs: C5H3-6, C5H4-4; CHO2-2, CO2;
Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C5H3-1 + C2H5 <=> C5H4-4 + C2H4-1 # Reaction 1448
rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1448; RMG #1448
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-4; C2H5, C2H4-1;
Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/OneDe;Cmethyl_Csrad]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C5H3-6 + C2H5 <=> C5H4-4 + C2H4-1 # Reaction 1449
rate-constant: {A: 9.12e+14, b: -0.7, Ea: 0.0}
note: |-
Reaction index: Chemkin #1449; RMG #1449
Template reaction: Disproportionation
Flux pairs: C5H3-6, C5H4-4; C2H5, C2H4-1;
Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 6.0
family: Disproportionation
- equation: C5H4-3 (+M) <=> C5H4-1 (+M) # Reaction 1450
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.234, 0.802, -0.1403, -3.934e-03]
- [1.95, 0.5148, 0.02566, -0.02871]
- [-0.2125, 0.07473, 0.03814, 1.651e-03]
- [-0.088, 0.01486, 0.01532, 4.656e-03]
- [-0.05858, 0.01359, 8.524e-03, 2.374e-03]
- [-0.02808, 1.496e-03, 4.298e-03, 1.94e-03]
note: |-
Reaction index: Chemkin #1450; RMG #1450
PDep reaction: PDepNetwork #3280
Flux pairs: C5H4-3, C5H4-1;
- equation: C5H4-1 + CH2-1 <=> C5H3-1 + CH3 # Reaction 1451
rate-constant: {A: 7.88e-03, b: 4.293, Ea: 11.251}
note: |-
Reaction index: Chemkin #1451; RMG #1451
Template reaction: H_Abstraction
Flux pairs: C5H4-1, C5H3-1; CH2-1, CH3;
Estimated using template [C/H3/OneDe;Y_1centerbirad] for rate rule [C/H3/Ct;CH2_triplet]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: H_Abstraction
- equation: C5H4-4 + CH2-1 <=> C5H3-1 + CH3 # Reaction 1452
rate-constant: {A: 9.390729e+08, b: 1.237, Ea: 5.962}
note: |-
Reaction index: Chemkin #1452; RMG #1452
Template reaction: H_Abstraction
Flux pairs: C5H4-4, C5H3-1; CH2-1, CH3;
Estimated using template [Cd_H;Y_1centerbirad] for rate rule [Cd_allenic;CH2_triplet]
Euclidian distance = 1.41421356237
family: H_Abstraction
- equation: C5H4-2 + CH2-1 <=> C5H3-1 + CH3 # Reaction 1453
rate-constant: {A: 28.52, b: 3.317, Ea: 6.61}
note: |-
Reaction index: Chemkin #1453; RMG #1453
Template reaction: H_Abstraction
Flux pairs: C5H4-2, C5H3-1; CH2-1, CH3;
Estimated using template [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;CH2_triplet]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C5H4-3 (+M) <=> C4H2-2 + CH2-2 (+M) # Reaction 1454
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-32.3, 1.454, -0.02751, -0.01211]
- [37.35, -0.01295, -7.36e-03, -2.967e-03]
- [0.1017, -9.49e-03, -5.466e-03, -2.268e-03]
- [-0.1058, 5.954e-03, 3.406e-03, 1.393e-03]
- [-0.1151, 9.07e-03, 5.166e-03, 2.091e-03]
- [-0.05365, 5.229e-03, 2.927e-03, 1.138e-03]
note: |-
Reaction index: Chemkin #1454; RMG #1454
PDep reaction: PDepNetwork #3280
Flux pairs: C5H4-3, C4H2-2; C5H4-3, CH2-2;
- equation: C4H2-1 + CH3 (+M) <=> C3H4-1 + C2H (+M) # Reaction 1455
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-0.9697, -0.4948, -0.1355, -3.636e-04]
- [11.92, 0.5464, 0.1161, -0.01894]
- [-0.06105, 0.01391, 0.04486, 0.01907]
- [-0.04038, -0.06257, -0.01648, 5.903e-03]
- [-6.037e-03, -0.02556, -0.01682, -5.192e-03]
- [8.888e-03, 4.342e-03, -2.093e-03, -3.522e-03]
note: |-
Reaction index: Chemkin #1455; RMG #1455
PDep reaction: PDepNetwork #1330
Flux pairs: C4H2-1, C3H4-1; CH3, C2H;
- equation: C5H5-8 + H <=> C5H4-2 + H2 # Reaction 1456
rate-constant: {A: 3.620081e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1456; RMG #1456
Template reaction: Disproportionation
Flux pairs: H, H2; C5H5-8, C5H4-2;
Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C5H5-8 + HO <=> C5H4-2 + H2O # Reaction 1457
rate-constant: {A: 6.03e+12, b: 0.0, Ea: 6.0}
note: |-
Reaction index: Chemkin #1457; RMG #1457
Template reaction: Disproportionation
Flux pairs: HO, H2O; C5H5-8, C5H4-2;
Exact match found for rate rule [O_pri_rad;Cdpri_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C4H3O-2 (+M) <=> C2HO + C2H2-1 (+M) # Reaction 1458
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-15.76, -2.646, -0.5145, 5.935e-03]
- [22.83, 2.314, 0.08058, -0.04874]
- [-0.2294, 0.542, 0.1173, 6.585e-03]
- [-0.412, 0.01063, 0.03141, 0.01068]
- [-0.1931, -0.04718, -7.28e-03, 4.787e-04]
- [-0.05314, -0.01253, -7.164e-03, -3.483e-03]
note: |-
Reaction index: Chemkin #1458; RMG #1458
PDep reaction: PDepNetwork #2146
Flux pairs: C4H3O-2, C2HO; C4H3O-2, C2H2-1;
- equation: C5H3-2 + HO2 <=> C5H4-1 + O2 # Reaction 1459
rate-constant: {A: 4.949747e+10, b: 0.0, Ea: -1.637}
note: |-
Reaction index: Chemkin #1459; RMG #1459
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C5H3-2, C5H4-1;
Estimated using template [Orad_O_H;Y_rad] for rate rule [Orad_O_H;Ct_rad/Ct]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C5H3-2 + CHO <=> C5H4-1 + CO # Reaction 1460
rate-constant: {A: 1.347651e+15, b: -0.548, Ea: 0.393}
note: |-
Reaction index: Chemkin #1460; RMG #1460
Template reaction: CO_Disproportionation
Flux pairs: C5H3-2, C5H4-1; CHO, CO;
Estimated using template [Y_rad;HCO] for rate rule [Ct_rad/Ct;HCO]
Euclidian distance = 2.0
family: CO_Disproportionation
- equation: C5H3-2 + CHO2-1 <=> C5H4-1 + CO2 # Reaction 1461
rate-constant: {A: 1.203333e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1461; RMG #1461
Template reaction: Disproportionation
Flux pairs: C5H3-2, C5H4-1; CHO2-1, CO2;
Estimated using template [Ct_rad/Ct;O_Rrad] for rate rule [Ct_rad/Ct;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C5H3-2 + CHO2-2 <=> C5H4-1 + CO2 # Reaction 1462
rate-constant: {A: 6.304228e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1462; RMG #1462
Template reaction: Disproportionation
Flux pairs: C5H3-2, C5H4-1; CHO2-2, CO2;
Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C5H3-2 + C2H3 <=> C5H4-1 + C2H2-1 # Reaction 1463
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1463; RMG #1463
Template reaction: Disproportionation
Flux pairs: C5H3-2, C5H4-1; C2H3, C2H2-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C5H3-2 + CH4 <=> C5H4-1 + CH3 # Reaction 1464
rate-constant: {A: 1.812e+12, b: 0.0, Ea: 0.5}
note: |-
Reaction index: Chemkin #1464; RMG #1464
Template reaction: H_Abstraction
Flux pairs: CH4, CH3; C5H3-2, C5H4-1;
Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: H_Abstraction
- equation: C5H3-2 + H2 <=> C5H4-1 + H # Reaction 1465
rate-constant: {A: 1.08e+13, b: 0.0, Ea: 2.17}
note: |-
Reaction index: Chemkin #1465; RMG #1465
Template reaction: H_Abstraction
Flux pairs: H2, H; C5H3-2, C5H4-1;
Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: H_Abstraction
- equation: C5H3-2 + C2H5 <=> C5H4-1 + C2H4-1 # Reaction 1466
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1466; RMG #1466
Template reaction: Disproportionation
Flux pairs: C5H3-2, C5H4-1; C2H5, C2H4-1;
Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C5H4-1 (+M) <=> C5H3-2 + H (+M) # Reaction 1467
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-38.13, 0.7365, -0.1519, 0.01458]
- [42.77, 0.5565, 0.04331, -0.03477]
- [-0.5253, 0.1857, 0.06226, -4.599e-03]
- [-0.2369, 0.0256, 0.02964, 8.5e-03]
- [-0.07538, -0.02274, 3.362e-03, 6.902e-03]
- [-1.322e-03, -0.02468, -7.05e-03, 1.915e-03]
note: |-
Reaction index: Chemkin #1467; RMG #1467
PDep reaction: PDepNetwork #2513
Flux pairs: C5H4-1, C5H3-2; C5H4-1, H;
- equation: C5H3-2 + C2H3O-1 <=> C5H4-1 + C2H2O-1 # Reaction 1468
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1468; RMG #1468
Template reaction: Disproportionation
Flux pairs: C5H3-2, C5H4-1; C2H3O-1, C2H2O-1;
Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_COrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C5H3-2 + C2H3O-2 <=> C5H4-1 + C2H2O-1 # Reaction 1469
rate-constant: {A: 6.304228e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1469; RMG #1469
Template reaction: Disproportionation
Flux pairs: C5H3-2, C5H4-1; C2H3O-2, C2H2O-1;
Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C5H3-2 + CH3O-2 <=> C5H4-1 + CH2O # Reaction 1470
rate-constant: {A: 1.203333e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1470; RMG #1470
Template reaction: Disproportionation
Flux pairs: C5H3-2, C5H4-1; CH3O-2, CH2O;
From training reaction 0 used for Ct_rad/Ct;O_Csrad
Exact match found for rate rule [Ct_rad/Ct;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C5H3-2 + CH3O-1 <=> C5H4-1 + CH2O # Reaction 1471
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1471; RMG #1471
Template reaction: Disproportionation
Flux pairs: C5H3-2, C5H4-1; CH3O-1, CH2O;
Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Orad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C5H3-2 + C3H5-1 <=> C5H4-1 + C3H4-1 # Reaction 1472
rate-constant: {A: 3.223684e+06, b: 1.902, Ea: -1.131}
note: |-
Reaction index: Chemkin #1472; RMG #1472
Template reaction: Disproportionation
Flux pairs: C5H3-2, C5H4-1; C3H5-1, C3H4-1;
Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H/NonDe_d_Rrad]
Euclidian distance = 2.82842712475
family: Disproportionation
- equation: C5H3-2 + C3H5-2 <=> C5H4-1 + C3H4-1 # Reaction 1473
rate-constant: {A: 7.332204e+06, b: 1.885, Ea: -1.12}
note: |-
Reaction index: Chemkin #1473; RMG #1473
Template reaction: Disproportionation
Flux pairs: C5H3-2, C5H4-1; C3H5-2, C3H4-1;
Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from -4.7 to -4.7 kJ/mol.
- equation: C5H3-2 + C3H5-2 <=> C5H4-1 + C3H4-3 # Reaction 1474
rate-constant: {A: 1.083e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1474; RMG #1474
Template reaction: Disproportionation
Flux pairs: C5H3-2, C5H4-1; C3H5-2, C3H4-3;
Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Cdrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Disproportionation
- equation: C5H3-2 + C3H5-3 <=> C5H4-1 + C3H4-3 # Reaction 1475
rate-constant: {A: 4.777219e+12, b: 0.0, Ea: 3.0}
note: |-
Reaction index: Chemkin #1475; RMG #1475
Template reaction: Disproportionation
Flux pairs: C5H3-2, C5H4-1; C3H5-3, C3H4-3;
Estimated using average of templates [Y_rad;Cdpri_Csrad] + [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C5H3-2 (+M) <=> C5H3-1 (+M) # Reaction 1476
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [5.274, 0.3456, -0.06736, 9.913e-04]
- [4.697, 0.535, -0.08054, -7.944e-03]
- [-0.08936, 0.2649, -4.992e-03, -0.01346]
- [-0.07367, 0.0896, 0.02357, -7.22e-03]
- [-0.0481, 0.03009, 0.01812, -7.322e-04]
- [-0.03887, 0.02054, 8.696e-03, 7.143e-04]
note: |-
Reaction index: Chemkin #1476; RMG #1476
PDep reaction: PDepNetwork #3380
Flux pairs: C5H3-2, C5H3-1;
- equation: C5H3-1 + CHO <=> C5H4-2 + CO # Reaction 1477
rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1477; RMG #1477
Template reaction: CO_Disproportionation
Flux pairs: C5H3-1, C5H4-2; CHO, CO;
From training reaction 6 used for Cd_pri_rad;HCO
Exact match found for rate rule [Cd_pri_rad;HCO]
Euclidian distance = 0
family: CO_Disproportionation
- equation: C5H3-1 + CHO2-1 <=> C5H4-2 + CO2 # Reaction 1478
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1478; RMG #1478
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-2; CHO2-1, CO2;
Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C5H3-1 + CHO2-2 <=> C5H4-2 + CO2 # Reaction 1479
rate-constant: {A: 6.459636e+12, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #1479; RMG #1479
Template reaction: Disproportionation
Flux pairs: C5H3-1, C5H4-2; CHO2-2, CO2;
Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C5H3-1 + H (+M) <=> C5H4-6 (+M) # Reaction 1480
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [12.17, -0.975, -0.06849, 0.01003]
- [0.3509, 0.7074, -0.02011, -0.01234]
- [-0.1871, 0.2936, 0.0428, -0.01065]
- [-0.2144, 0.03939, 0.03718, 1.408e-03]
- [-0.1234, -0.04398, 9.793e-03, 5.695e-03]
- [-0.04839, -0.0411, -6.117e-03, 2.993e-03]
note: |-
Reaction index: Chemkin #1480; RMG #1480
PDep reaction: PDepNetwork #2854
Flux pairs: C5H3-1, C5H4-6; H, C5H4-6;
- equation: C5H4-6 (+M) <=> C5H4-4 (+M) # Reaction 1481
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [8.203, 0.8402, -0.1516, -2.334e-03]
- [1.972, 0.4772, 0.04245, -0.03114]
- [-0.2063, 0.07261, 0.03483, 2.462e-03]
- [-0.08065, 0.01234, 0.01238, 4.942e-03]
- [-0.05738, 0.01356, 7.745e-03, 2.395e-03]
- [-0.03305, 4.156e-03, 5.197e-03, 1.849e-03]
note: |-
Reaction index: Chemkin #1481; RMG #1481
PDep reaction: PDepNetwork #3384
Flux pairs: C5H4-6, C5H4-4;
- equation: C3H3O-2 (+M) <=> C3H3O-4 (+M) # Reaction 1482
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-14.53, 1.117, -0.135, -0.01335]
- [19.42, 0.3997, 0.1206, -1.553e-03]
- [-0.03488, 0.02624, 0.03008, 0.01475]
- [0.03096, -0.03619, -9.924e-03, 2.598e-03]
- [0.06923, -0.01849, -0.01005, -2.818e-03]
- [0.05501, -1.154e-03, -2.362e-03, -1.837e-03]
note: |-
Reaction index: Chemkin #1482; RMG #1482
PDep reaction: PDepNetwork #548
Flux pairs: C3H3O-2, C3H3O-4;
- equation: C3H3O-4 + CH3 <=> C3H2O-1 + CH4 # Reaction 1483
rate-constant: {A: 8.49e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1483; RMG #1483
Template reaction: Disproportionation
Flux pairs: CH3, CH4; C3H3O-4, C3H2O-1;
Exact match found for rate rule [C_methyl;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3O-4 + C2H <=> C3H2O-1 + C2H2-1 # Reaction 1484
rate-constant: {A: 1.203333e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1484; RMG #1484
Template reaction: Disproportionation
Flux pairs: C2H, C3H2O-1; C3H3O-4, C2H2-1;
From training reaction 0 used for Ct_rad/Ct;O_Csrad
Exact match found for rate rule [Ct_rad/Ct;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3O-4 + CH2-1 <=> C3H2O-1 + CH3 # Reaction 1485
rate-constant: {A: 1.21e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1485; RMG #1485
Template reaction: Disproportionation
Flux pairs: CH2-1, CH3; C3H3O-4, C3H2O-1;
Exact match found for rate rule [CH2_triplet;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3O-4 + H <=> C3H2O-1 + H2 # Reaction 1486
rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1486; RMG #1486
Template reaction: Disproportionation
Flux pairs: H, H2; C3H3O-4, C3H2O-1;
Exact match found for rate rule [H_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3O-4 + HO <=> C3H2O-1 + H2O # Reaction 1487
rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1487; RMG #1487
Template reaction: Disproportionation
Flux pairs: HO, H2O; C3H3O-4, C3H2O-1;
Exact match found for rate rule [O_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3O-4 + CHO <=> C3H2O-1 + CH2O # Reaction 1488
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1488; RMG #1488
Template reaction: Disproportionation
Flux pairs: CHO, C3H2O-1; C3H3O-4, CH2O;
Exact match found for rate rule [CO_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3O-4 + C2H3 <=> C3H2O-1 + C2H4-1 # Reaction 1489
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1489; RMG #1489
Template reaction: Disproportionation
Flux pairs: C2H3, C3H2O-1; C3H3O-4, C2H4-1;
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3O-4 + C2H5 <=> C3H2O-1 + C2H6 # Reaction 1490
rate-constant: {A: 2.41e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1490; RMG #1490
Template reaction: Disproportionation
Flux pairs: C2H5, C2H6; C3H3O-4, C3H2O-1;
Exact match found for rate rule [C_rad/H2/Cs;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3O-4 + C3H3-1 <=> C3H4-1 + C3H2O-1 # Reaction 1491
rate-constant: {A: 5.94631e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1491; RMG #1491
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H2O-1; C3H3O-4, C3H4-1;
Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/Ct;O_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H3O-4 + C3H3-2 <=> C3H4-1 + C3H2O-1 # Reaction 1492
rate-constant: {A: 1.203333e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1492; RMG #1492
Template reaction: Disproportionation
Flux pairs: C3H3-2, C3H2O-1; C3H3O-4, C3H4-1;
From training reaction 0 used for Ct_rad/Ct;O_Csrad
Exact match found for rate rule [Ct_rad/Ct;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3-1 + HO (+M) <=> C3H3O-4 + H (+M) # Reaction 1493
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.95, -0.979, -0.07169, 0.01034]
- [2.189, 0.7157, -0.02654, -0.01243]
- [0.4231, 0.303, 0.04836, -0.0137]
- [-0.02789, 0.04391, 0.04582, 9.463e-04]
- [-0.06431, -0.04658, 0.01377, 8.066e-03]
- [-0.02766, -0.0466, -7.824e-03, 5.105e-03]
note: |-
Reaction index: Chemkin #1493; RMG #1493
PDep reaction: PDepNetwork #323
Flux pairs: C3H3-1, C3H3O-4; HO, H;
- equation: C3H3O-4 + C3H3-1 <=> C3H2O-1 + C3H4-3 # Reaction 1494
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1494; RMG #1494
Template reaction: Disproportionation
Flux pairs: C3H3-1, C3H2O-1; C3H3O-4, C3H4-3;
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3O-4 + O2 <=> C3H2O-1 + HO2 # Reaction 1495
rate-constant: {A: 1.14418e+13, b: 0.0, Ea: 0.447}
note: |-
Reaction index: Chemkin #1495; RMG #1495
Template reaction: Disproportionation
Flux pairs: O2, HO2; C3H3O-4, C3H2O-1;
Exact match found for rate rule [O2b;O_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
Ea raised from 0.0 to 1.9 kJ/mol to match endothermicity of reaction.
- equation: C3H3O-4 + C2HO <=> C3H2O-1 + C2H2O-1 # Reaction 1496
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1496; RMG #1496
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-1; C3H3O-4, C3H2O-1;
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3O-4 + O2 (+M) <=> C3H2O-1 + HO2 (+M) # Reaction 1497
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [10.18, -0.3256, -0.08195, -5.7e-03]
- [1.021, 0.4452, 0.09532, -2.051e-04]
- [-0.05687, -0.1161, -1.162e-03, 9.533e-03]
- [0.04908, -0.01397, -0.01586, -3.047e-03]
- [0.01424, 7.663e-03, 2.079e-03, -1.105e-03]
- [4.923e-03, 4.997e-03, 2.073e-03, 4.207e-04]
note: |-
Reaction index: Chemkin #1497; RMG #1497
PDep reaction: PDepNetwork #3424
Flux pairs: C3H3O-4, C3H2O-1; O2, HO2;
- equation: C3H2O-1 + CH3 (+M) <=> C3H3O-4 + CH2-2 (+M) # Reaction 1498
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-15.86, -1.445e-04, -8.861e-05, -4.183e-05]
- [23.83, 1.226e-04, 7.518e-05, 3.549e-05]
- [0.2593, -1.695e-05, -1.039e-05, -4.902e-06]
- [0.1127, -1.538e-05, -9.435e-06, -4.455e-06]
- [0.04748, -8.434e-06, -5.172e-06, -2.442e-06]
- [0.02534, -1.203e-06, -7.378e-07, -3.485e-07]
note: |-
Reaction index: Chemkin #1498; RMG #1498
PDep reaction: PDepNetwork #565
Flux pairs: C3H2O-1, C3H3O-4; CH3, CH2-2;
- equation: C3H3O-4 + C2H3O-2 <=> C3H2O-1 + C2H4O-1 # Reaction 1499
rate-constant: {A: 5.94631e+12, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1499; RMG #1499
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C3H2O-1; C3H3O-4, C2H4O-1;
Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H3O-4 + C2H3O-1 <=> C3H2O-1 + C2H4O-1 # Reaction 1500
rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1500; RMG #1500
Template reaction: Disproportionation
Flux pairs: C2H3O-1, C3H2O-1; C3H3O-4, C2H4O-1;
Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H3O-4 + C3H5-3 <=> C3H2O-1 + C3H6-1 # Reaction 1501
rate-constant: {A: 3.62e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1501; RMG #1501
Template reaction: Disproportionation
Flux pairs: C3H5-3, C3H2O-1; C3H3O-4, C3H6-1;
Exact match found for rate rule [C_rad/H2/Cd;O_Csrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Disproportionation
- equation: C3H3O-4 + C3H5-2 <=> C3H2O-1 + C3H6-1 # Reaction 1502
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1502; RMG #1502
Template reaction: Disproportionation
Flux pairs: C3H5-2, C3H2O-1; C3H3O-4, C3H6-1;
Estimated using template [Cd_rad;O_Csrad] for rate rule [Cd_rad/NonDeC;O_Csrad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H3O-4 + C3H5-1 <=> C3H2O-1 + C3H6-1 # Reaction 1503
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1503; RMG #1503
Template reaction: Disproportionation
Flux pairs: C3H5-1, C3H2O-1; C3H3O-4, C3H6-1;
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3O-4 + C2H3O-3 <=> C2H4O-2 + C3H2O-1 # Reaction 1504
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1504; RMG #1504
Template reaction: Disproportionation
Flux pairs: C2H3O-3, C3H2O-1; C3H3O-4, C2H4O-2;
Exact match found for rate rule [Cd_pri_rad;O_Csrad]
Euclidian distance = 0
family: Disproportionation
- equation: C3H3O-4 + C2H3O-2 <=> C2H4O-2 + C3H2O-1 # Reaction 1505
rate-constant: {A: 1.707659e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1505; RMG #1505
Template reaction: Disproportionation
Flux pairs: C2H3O-2, C3H2O-1; C3H3O-4, C2H4O-2;
Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H3O-4 + C2HO <=> C3H2O-1 + C2H2O-2 # Reaction 1506
rate-constant: {A: 1.707659e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1506; RMG #1506
Template reaction: Disproportionation
Flux pairs: C2HO, C2H2O-2; C3H3O-4, C3H2O-1;
Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H3-1 + HO (+M) <=> C3H3O-4 + H (+M) # Reaction 1507
duplicate: true
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [9.513, -0.2954, -0.1232, -0.02282]
- [2.07, 0.3156, 0.117, 0.01094]
- [0.5689, 6.317e-03, 0.01803, 0.01333]
- [0.1103, -0.02879, -0.0115, -4.76e-04]
- [0.01624, -0.01287, -8.164e-03, -3.398e-03]
- [0.01002, -7.039e-05, -1.236e-03, -1.405e-03]
note: |-
Reaction index: Chemkin #1507; RMG #1507
PDep reaction: PDepNetwork #322
Flux pairs: C3H3-1, C3H3O-4; HO, H;
- equation: C3H3O-4 + HO2 <=> C3H4O-3 + O2 # Reaction 1508
rate-constant: {A: 0.02051684, b: 4.261, Ea: 16.022}
note: |-
Reaction index: Chemkin #1508; RMG #1508
Template reaction: H_Abstraction
Flux pairs: HO2, O2; C3H3O-4, C3H4O-3;
Estimated using template [X_H;Cd_Cdd_rad/H] for rate rule [Orad_O_H;Cd_Cdd_rad/H]
Euclidian distance = 2.0
family: H_Abstraction
- equation: C3H3O-4 + CHO <=> C3H4O-3 + CO # Reaction 1509
rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1509; RMG #1509
Template reaction: CO_Disproportionation
Flux pairs: C3H3O-4, C3H4O-3; CHO, CO;
From training reaction 6 used for Cd_pri_rad;HCO
Exact match found for rate rule [Cd_pri_rad;HCO]
Euclidian distance = 0
family: CO_Disproportionation
- equation: C3H3O-4 + CHO2-1 <=> C3H4O-3 + CO2 # Reaction 1510
rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
note: |-
Reaction index: Chemkin #1510; RMG #1510
Template reaction: Disproportionation
Flux pairs: C3H3O-4, C3H4O-3; CHO2-1, CO2;
Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad]
Euclidian distance = 1.0
family: Disproportionation
- equation: C3H3O-4 + CHO2-2 <=> C3H4O-3 + CO2 # Reaction 1511
rate-constant: {A: 6.459636e+12, b: -0.14, Ea: 1.2}
note: |-
Reaction index: Chemkin #1511; RMG #1511
Template reaction: Disproportionation
Flux pairs: C3H3O-4, C3H4O-3; CHO2-2, CO2;
Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad]
Euclidian distance = 2.0
family: Disproportionation
- equation: C3H4O-3 (+M) <=> C3H3O-4 + H (+M) # Reaction 1512
type: Chebyshev
temperature-range: [298.0, 3000.0]
pressure-range: [0.099 atm, 98.692 atm]
data:
- [-21.43, 1.029, -0.1559, -0.01335]
- [28.63, 0.381, 0.09553, -0.01088]
- [-0.3347, 0.07183, 0.03837, 9.564e-03]
- [-0.1232, -0.01034, 3.082e-03, 4.974e-03]
- [-5.208e-03, -0.02046, -6.471e-03, 3.227e-04]
- [0.03382, -0.01047, -4.977e-03, -1.183e-03]
note: |-
Reaction index: Chemkin #1512; RMG #1512
PDep reaction: PDepNetwork #2657
Flux pairs: C3H4O-3, C3H3O-4; C3H4O-3, H;
- equation: C3H3O-4 + C2H3 <=> C3H4O-3 + C2H2-1
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