description: |- "" generator: cti2yaml cantera-version: 3.0.0 date: Wed, 05 Jun 2024 13:50:26 -0700 input-files: [RP2-2_highT_9999K.cti] units: {length: cm, quantity: mol, activation-energy: cal/mol} phases: - name: gas thermo: ideal-gas elements: [H, O, He, Ar, N, C] species: [H, H2, O, O2, OH, H2O, HO2, H2O2, HE, AR, N2, C, CH, CH2, CH2(S), CH3, CH4, CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, C2H6, HCCO, CH2CO, CH2CHO, CH3CHO, CH3CO, H2CC, CH3O2, CH3OOH, C2H5O2, C2H5OOH, C2H2OH, C2H3OH, C2H4O, C2H5OH, C2H4OH, CH3CHOH, C3H8, NC3H7, IC3H7, C3H6, C3H5, CH3CCH2, AC3H4, PC3H4, C3H3, C2H5CHO, CH3COCH3, CH3COCH2, C2H3CHO, C3H5OH, NC3H7O2, NC3H7OOH, IC3H7O2, IC3H7OOH, C4H2, NC4H3, IC4H3, C4H4, NC4H5, IC4H5, C4H5-2, C4H6, C4H612, C4H6-2, C4H7, IC4H7, IC4H7-1, C4H81, C4H82, IC4H8, NC4H9, SC4H9, IC4H9, TC4H9, C4H10, IC4H10, H2C4O, CH2CHCHCHO, CH3CHCHCO, CH3CHCHCHO, C3H7CHO, IC3H7CHO, C2H5COCH3, C2H3COCH3, OH*, CH*, C5H5, C5H6, lC5H7, C5H4O, C5H4OH, 'C5H5O(1,3)', 'C5H5O(2,4)', C5H5OH, C6H2, C6H3, o-C6H4, l-C6H4, C6H5, C6H6, C6H5OH, C6H4O2, C6H5O, C6H4CH3, C6H5CH2, C6H5CH3, C6H5CO, C6H5CH2OH, HOC6H4CH3, C6H5CHO, OC6H4CH3, C6H5C2H, c-C4H5, POSF5433] kinetics: gas reactions: all transport: mixture-averaged state: T: 300.0 P: 1.01325e+05 species: - 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, 2.547366e+04, -0.44668285] - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285] transport: model: gas geometry: atom diameter: 2.05 well-depth: 145.0 - name: H2 composition: {H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, -917.935173, 0.683010238] - [2.9520759, 7.91666196e-04, -1.274133e-07, 1.19875367e-11, -5.23682185e-16, -820.3119, -1.13048079] transport: model: gas geometry: linear diameter: 2.92 well-depth: 38.0 polarizability: 0.79 rotational-relaxation: 280.0 - name: O composition: {O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, 2.91222592e+04, 2.05193346] - [2.56538217, -7.02914756e-05, 2.27315524e-08, -1.18104352e-12, -3.55075505e-17, 2.92182256e+04, 4.80353266] transport: model: gas geometry: atom diameter: 2.75 well-depth: 80.0 - name: O2 composition: {O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, -1063.94356, 3.65767573] - [3.70948099, 5.61169356e-04, -8.20795189e-08, 7.22607708e-12, -3.39407909e-16, -1233.44284, 3.15006889] transport: model: gas geometry: linear diameter: 3.458 well-depth: 107.4 polarizability: 1.6 rotational-relaxation: 3.8 - name: OH composition: {H: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.99198424, -2.40106655e-03, 4.61664033e-06, -3.87916306e-09, 1.36319502e-12, 3368.89836, -0.103998477] - [2.90694277, 9.7155978e-04, -2.08015333e-07, 2.20250266e-11, -9.22255342e-16, 3673.37166, 5.47153728] transport: model: gas geometry: linear diameter: 2.75 well-depth: 80.0 - name: H2O composition: {H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.1986352, -2.0364017e-03, 6.5203416e-06, -5.4879269e-09, 1.771968e-12, -3.0293726e+04, -0.84900901] - [2.7421166, 2.85096424e-03, -7.03159964e-07, 8.00750327e-11, -3.37978141e-15, -2.99099876e+04, 6.52448592] transport: model: gas geometry: nonlinear diameter: 2.605 well-depth: 572.4 dipole: 1.844 rotational-relaxation: 4.0 - name: HO2 composition: {H: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.30179807, -4.74912097e-03, 2.11582905e-05, -2.42763914e-08, 9.29225225e-12, 264.018485, 3.7166622] - [4.13201992, 1.96570213e-03, -4.03973098e-07, 3.41040628e-11, -1.0246077e-15, 44.8377788, 3.17557753] transport: model: gas geometry: nonlinear diameter: 3.458 well-depth: 107.4 rotational-relaxation: 1.0 - name: H2O2 composition: {H: 2, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.31515149, -8.47390622e-04, 1.76404323e-05, -2.26762944e-08, 9.08950158e-12, -1.77067437e+04, 3.27373319] - [4.86986787, 3.47503715e-03, -9.30475678e-07, 1.11851816e-10, -4.88084945e-15, -1.81105314e+04, -0.917538711] transport: model: gas geometry: nonlinear diameter: 3.458 well-depth: 107.4 rotational-relaxation: 3.8 - name: HE composition: {He: 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, 0.928723974] - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974] transport: model: gas geometry: atom diameter: 2.576 well-depth: 10.2 - 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, 4.37967491] - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967491] transport: model: gas geometry: atom diameter: 3.33 well-depth: 136.5 - name: N2 composition: {N: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.53100528, -1.23660988e-04, -5.02999433e-07, 2.43530612e-09, -1.40881235e-12, -1046.97628, 2.96747038] - [3.07095739, 1.16064408e-03, -3.42038541e-07, 4.32099807e-11, -1.93428028e-15, -966.086135, 5.22622896] transport: model: gas geometry: linear diameter: 3.621 well-depth: 97.53 polarizability: 1.76 rotational-relaxation: 4.0 - name: C composition: {C: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.5542395, -3.2153772e-04, 7.3379223e-07, -7.3223487e-10, 2.6652144e-13, 8.5442681e+04, 4.5313085] - [2.59632827, -1.77389418e-04, 9.48387043e-08, -1.35989656e-11, 6.02059795e-16, 8.54150275e+04, 4.24283308] transport: model: gas geometry: atom diameter: 3.298 well-depth: 71.4 - name: CH composition: {C: 1, H: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.4897583, 3.243216e-04, -1.6899751e-06, 3.162842e-09, -1.4061803e-12, 7.0612646e+04, 2.0842841] - [2.61594434, 1.57153806e-03, -3.33548125e-07, 2.76377903e-11, -8.05640174e-16, 7.09134363e+04, 6.88867153] transport: model: gas geometry: linear diameter: 2.75 well-depth: 80.0 rotational-relaxation: 1.0 - name: CH2 composition: {C: 1, H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.71757846, 1.2739126e-03, 2.17347251e-06, -3.488585e-09, 1.65208866e-12, 4.58723866e+04, 1.75297945] - [3.35782351, 2.61338564e-03, -7.25306996e-07, 8.62333957e-11, -3.66831544e-15, 4.59661117e+04, 3.57032846] transport: model: gas geometry: nonlinear diameter: 3.8 well-depth: 144.0 rotational-relaxation: 1.0 - name: CH2(S) composition: {C: 1, H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.19331325, -2.33105184e-03, 8.15676451e-06, -6.62985981e-09, 1.93233199e-12, 5.03662246e+04, -0.74673431] - [3.30030891, 2.56419355e-03, -6.03129156e-07, 6.2550128e-11, -2.42533492e-15, 5.04454197e+04, 3.1595086] transport: model: gas geometry: nonlinear diameter: 3.8 well-depth: 144.0 rotational-relaxation: 1.0 - name: CH3 composition: {C: 1, H: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.6571797, 2.1265979e-03, 5.4583883e-06, -6.6181003e-09, 2.4657074e-12, 1.6422716e+04, 1.6735354] - [3.43620288, 4.87930841e-03, -1.38564426e-06, 1.67083517e-10, -7.17746574e-15, 1.63469629e+04, 2.22578848] transport: model: gas geometry: nonlinear diameter: 3.8 well-depth: 144.0 rotational-relaxation: 1.0 - name: CH4 composition: {C: 1, H: 4} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [5.14911468, -0.0136622009, 4.91453921e-05, -4.84246767e-08, 1.66603441e-11, -1.02465983e+04, -4.63848842] - [2.4932921, 8.37355613e-03, -2.28690534e-06, 3.02585971e-10, -1.45556206e-14, -1.03113908e+04, 5.31397972] transport: model: gas geometry: nonlinear diameter: 3.746 well-depth: 141.4 polarizability: 2.6 rotational-relaxation: 13.0 - name: CO composition: {C: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.5795335, -6.1035369e-04, 1.0168143e-06, 9.0700586e-10, -9.0442449e-13, -1.4344086e+04, 3.5084093] - [3.17258069, 1.10359587e-03, -3.27175162e-07, 4.14329256e-11, -1.85879542e-15, -1.43102313e+04, 5.34046783] transport: model: gas geometry: linear diameter: 3.65 well-depth: 98.1 polarizability: 1.95 rotational-relaxation: 1.8 - name: CO2 composition: {C: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.356813, 8.9841299e-03, -7.1220632e-06, 2.4573008e-09, -1.4288548e-13, -4.8371971e+04, 9.9009035] - [4.85764063, 2.30552004e-03, -7.23423868e-07, 9.81929661e-11, -4.63468387e-15, -4.91042467e+04, -3.14310478] transport: model: gas geometry: linear diameter: 3.763 well-depth: 244.0 polarizability: 2.65 rotational-relaxation: 2.1 - name: HCO composition: {C: 1, H: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.2375461, -3.32075257e-03, 1.40030264e-05, -1.34239995e-08, 4.37416208e-12, 3872.41185, 3.30834869] - [4.20019156, 1.94963323e-03, -2.91634358e-07, 1.1698012e-11, 9.40138612e-17, 3555.34962, 2.05828041] transport: model: gas geometry: nonlinear diameter: 3.59 well-depth: 498.0 rotational-relaxation: 2.0 - name: CH2O composition: {C: 1, H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.79372312, -9.90833322e-03, 3.7321999e-05, -3.79285237e-08, 1.31772641e-11, -1.43791953e+04, 0.602798058] - [3.75742724, 5.01194717e-03, -1.4897266e-06, 1.84553258e-10, -8.07176413e-15, -1.47569999e+04, 2.83883384] transport: model: gas geometry: nonlinear diameter: 3.59 well-depth: 498.0 rotational-relaxation: 2.0 - name: CH2OH composition: {C: 1, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.47834367, -1.3507031e-03, 2.7848498e-05, -3.6486906e-08, 1.4790745e-11, -3500.7289, 3.309135] - [5.56458574, 5.00079836e-03, -1.45540647e-06, 1.77630667e-10, -7.63101486e-15, -4201.21264, -4.41582724] transport: model: gas geometry: nonlinear diameter: 3.69 well-depth: 417.0 dipole: 1.7 rotational-relaxation: 2.0 - name: CH3O composition: {C: 1, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.71180502, -2.80463306e-03, 3.76550971e-05, -4.73072089e-08, 1.8658842e-11, 1295.6976, 6.57240864] - [5.46210211, 6.02605366e-03, -1.78520603e-06, 2.20582334e-10, -9.62991757e-15, 128.571459, -5.80422954] transport: model: gas geometry: nonlinear diameter: 3.69 well-depth: 417.0 dipole: 1.7 rotational-relaxation: 2.0 - name: CH3OH composition: {C: 1, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [5.65851051, -0.0162983419, 6.91938156e-05, -7.58372926e-08, 2.8042755e-11, -2.56119736e+04, -0.897330508] - [4.41961387, 8.52565411e-03, -2.47515057e-06, 3.02411519e-10, -1.30823604e-14, -2.63191782e+04, 0.30520932] transport: model: gas geometry: nonlinear diameter: 3.626 well-depth: 481.8 rotational-relaxation: 1.0 - name: C2H composition: {C: 2, H: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.89867676, 0.0132988489, -2.80733327e-05, 2.89484755e-08, -1.07502351e-11, 6.7061605e+04, 6.18547632] - [3.96790119, 3.21375188e-03, -9.74640977e-07, 1.20663788e-10, -5.24252969e-15, 6.70599862e+04, 2.25830915] transport: model: gas geometry: linear diameter: 4.1 well-depth: 209.0 rotational-relaxation: 2.5 - name: C2H2 composition: {C: 2, H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.808679682, 0.0233615762, -3.55172234e-05, 2.80152958e-08, -8.50075165e-12, 2.63076808e+04, 13.9396761] - [4.99276227, 4.22565137e-03, -1.196756e-06, 1.52916753e-10, -6.9977656e-15, 2.55172487e+04, -5.82323021] transport: model: gas geometry: linear diameter: 4.1 well-depth: 209.0 rotational-relaxation: 2.5 - name: C2H3 composition: {C: 2, H: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.36377642, 2.65765722e-04, 2.79620704e-05, -3.72986942e-08, 1.51590176e-11, 3.44749589e+04, 7.91510092] - [4.78819398, 6.26011693e-03, -1.80700356e-06, 2.20153072e-10, -9.52455126e-15, 3.36303869e+04, -1.74838811] transport: model: gas geometry: nonlinear diameter: 4.1 well-depth: 209.0 rotational-relaxation: 1.0 - name: C2H4 composition: {C: 2, H: 4} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.95920063, -7.57051373e-03, 5.70989993e-05, -6.91588352e-08, 2.6988419e-11, 5089.77598, 4.09730213] - [4.92146111, 8.61691035e-03, -2.51631782e-06, 3.08627201e-10, -1.34108914e-14, 3939.07619, -5.3348867] transport: model: gas geometry: nonlinear diameter: 3.971 well-depth: 280.8 rotational-relaxation: 1.5 - name: C2H5 composition: {C: 2, H: 5} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.24185905, -3.56905235e-03, 4.82667202e-05, -5.85401009e-08, 2.25804514e-11, 1.29690344e+04, 4.44703782] - [5.4191778, 0.0101890573, -2.97770871e-06, 3.65192583e-10, -1.58416604e-14, 1.17870723e+04, -5.80751182] transport: model: gas geometry: nonlinear diameter: 4.302 well-depth: 252.3 rotational-relaxation: 1.5 - name: C2H6 composition: {C: 2, H: 6} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.29142572, -5.50154901e-03, 5.99438458e-05, -7.08466469e-08, 2.68685836e-11, -1.15222056e+04, 2.66678994] - [5.423111, 0.0125888847, -3.69000079e-06, 4.53359972e-10, -1.96956187e-14, -1.29351713e+04, -8.46872452] transport: model: gas geometry: nonlinear diameter: 4.302 well-depth: 252.3 rotational-relaxation: 1.5 - name: HCCO composition: {C: 2, H: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.87607969, 0.0221205418, -3.58869325e-05, 3.05402541e-08, -1.01281069e-11, 2.0163384e+04, 13.696829] - [6.22993849, 3.08335599e-03, -8.9753398e-07, 1.1095074e-10, -4.87503501e-15, 1.92476647e+04, -7.22378235] transport: model: gas geometry: nonlinear diameter: 2.5 well-depth: 150.0 rotational-relaxation: 1.0 - name: CH2CO composition: {C: 2, H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.13241136, 0.0181319455, -1.74093315e-05, 9.3533604e-09, -2.01724844e-12, -7148.0852, 13.3807969] - [6.32760371, 5.20890726e-03, -1.52444595e-06, 1.8721453e-10, -8.14217947e-15, -8287.00504, -8.06486433] transport: model: gas geometry: nonlinear diameter: 3.97 well-depth: 436.0 rotational-relaxation: 2.0 - name: CH2CHO composition: {C: 2, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.66873956, 9.62329538e-03, 1.60617438e-05, -2.8768182e-08, 1.25030066e-11, 564.138429, 12.5694476] - [6.71132496, 7.25013349e-03, -2.12217995e-06, 2.60663233e-10, -1.13383415e-14, -984.891409, -10.4383147] transport: model: gas geometry: nonlinear diameter: 3.97 well-depth: 436.0 rotational-relaxation: 2.0 - name: CH3CHO composition: {C: 2, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.7294595, -3.1932858e-03, 4.7534921e-05, -5.7458611e-08, 2.1931112e-11, -2.1572878e+04, 4.1030159] - [6.49058847, 9.53947304e-03, -2.81928759e-06, 3.47979266e-10, -1.51574319e-14, -2.29780446e+04, -9.40038242] transport: model: gas geometry: nonlinear diameter: 3.97 well-depth: 436.0 rotational-relaxation: 2.0 - name: CH3CO composition: {C: 2, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.0358705, 8.7729487e-04, 3.071001e-05, -3.9247565e-08, 1.5296869e-11, -2682.0738, 7.8617682] - [6.17832303, 7.43522018e-03, -2.20091335e-06, 2.71677128e-10, -1.18275944e-14, -3951.25238, -6.38614002] transport: model: gas geometry: nonlinear diameter: 3.97 well-depth: 436.0 rotational-relaxation: 2.0 - name: H2CC composition: {C: 2, H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.28154941, 6.9764265e-03, -2.38527914e-06, -1.21077631e-09, 9.82041734e-13, 4.83191706e+04, 5.92035686] - [4.66002113, 3.99028613e-03, -1.13810218e-06, 1.37686074e-10, -5.92895083e-15, 4.7878522e+04, -1.44173132] transport: model: gas geometry: nonlinear diameter: 4.1 well-depth: 209.0 rotational-relaxation: 2.5 - name: CH3O2 composition: {C: 1, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.97169544, -5.29356557e-03, 4.77334149e-05, -5.77065617e-08, 2.22219969e-11, -129.022161, 2.81501182] - [6.36869669, 7.48911687e-03, -2.18754387e-06, 2.68375264e-10, -1.16649548e-14, -1324.0469, -8.42389747] transport: model: gas geometry: nonlinear diameter: 3.626 well-depth: 481.8 rotational-relaxation: 1.0 - name: CH3OOH composition: {C: 1, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.90540897, 0.0174994735, 5.2824363e-06, -2.52827275e-08, 1.34368212e-11, -1.68894632e+04, 11.3741987] - [8.47123947, 7.19693271e-03, -2.06668697e-06, 2.50689385e-10, -1.07621046e-14, -1.85481531e+04, -18.245337] transport: model: gas geometry: nonlinear diameter: 3.626 well-depth: 481.8 rotational-relaxation: 1.0 - name: C2H5O2 composition: {C: 2, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.50099327, 6.87965342e-03, 4.74143971e-05, -6.92287127e-08, 2.87395324e-11, -5395.47911, 7.91490068] - [10.1321834, 0.0110826692, -3.29825333e-06, 4.06915546e-10, -1.76513058e-14, -7881.43064, -25.8532534] transport: model: gas geometry: nonlinear diameter: 4.41 well-depth: 470.6 rotational-relaxation: 1.5 - name: C2H5OOH composition: {C: 2, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.14672004, 9.78668137e-03, 4.91492257e-05, -7.42532076e-08, 3.11169441e-11, -2.20469219e+04, 9.84024999] - [10.8962873, 0.0122272905, -3.59958746e-06, 4.41430144e-10, -1.905698e-14, -2.48803153e+04, -29.9645239] transport: model: gas geometry: nonlinear diameter: 4.41 well-depth: 470.6 rotational-relaxation: 1.5 - name: C2H2OH composition: {C: 2, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.081498282, 0.031640644, -3.4085361e-05, 1.8978838e-08, -4.1950165e-12, 1.4357133e+04, 22.908977] - [7.43702732, 6.9270505e-03, -2.22402764e-06, 2.93957237e-10, -1.34038299e-14, 1.2572855e+04, -13.9353996] transport: model: gas geometry: nonlinear diameter: 4.162 well-depth: 224.7 rotational-relaxation: 1.0 - name: C2H3OH composition: {C: 2, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.95966153, 0.0201744811, -1.09658218e-06, -1.62414813e-08, 9.1573655e-12, -1.6439337e+04, 14.3785378] - [8.0098989, 7.97529127e-03, -2.29950279e-06, 2.79829222e-10, -1.20719447e-14, -1.8285446e+04, -17.8291153] transport: model: gas geometry: nonlinear diameter: 3.97 well-depth: 436.0 rotational-relaxation: 2.0 - name: C2H4O composition: {C: 2, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.7590532, -9.441218e-03, 8.0309721e-05, -1.0080788e-07, 4.0039921e-11, -7560.8143, 7.8497475] - [6.60285752, 9.80824666e-03, -2.89278146e-06, 3.56837011e-10, -1.55647094e-14, -9575.26608, -13.1504718] transport: model: gas geometry: nonlinear diameter: 3.97 well-depth: 436.0 rotational-relaxation: 2.0 - name: C2H5OH composition: {C: 2, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.8586957, -3.7401726e-03, 6.9555378e-05, -8.8654796e-08, 3.5168835e-11, -2.9996132e+04, 4.8018545] - [7.9056982, 0.012505142, -3.65093733e-06, 4.47416593e-10, -1.93800947e-14, -3.2001597e+04, -16.7919339] transport: model: gas geometry: nonlinear diameter: 4.41 well-depth: 470.6 rotational-relaxation: 1.5 - name: C2H4OH composition: {C: 2, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.20954137, 9.12964578e-03, 2.47462263e-05, -3.92945764e-08, 1.66541312e-11, -4915.11371, 8.30445413] - [8.04577852, 9.94631584e-03, -2.88381937e-06, 3.51879917e-10, -1.518673e-14, -6527.4212, -14.2451365] transport: model: gas geometry: nonlinear diameter: 4.41 well-depth: 470.6 rotational-relaxation: 1.5 - name: CH3CHOH composition: {C: 2, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.2228325, 5.12174798e-03, 3.48386522e-05, -4.91943637e-08, 2.01183723e-11, -8356.22088, 8.016757] - [7.40190265, 0.0103396871, -2.98142149e-06, 3.62698002e-10, -1.56250227e-14, -9900.03534, -11.7369051] transport: model: gas geometry: nonlinear diameter: 4.41 well-depth: 470.6 rotational-relaxation: 1.5 - name: C3H8 composition: {C: 3, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.21093013, 1.70886504e-03, 7.06530164e-05, -9.20060565e-08, 3.64618453e-11, -1.43810883e+04, 5.61004451] - [8.53125342, 0.0168693266, -4.95488503e-06, 6.09379905e-10, -2.64744889e-14, -1.69352037e+04, -23.3399345] transport: model: gas geometry: nonlinear diameter: 4.982 well-depth: 266.8 rotational-relaxation: 1.0 - name: NC3H7 composition: {C: 3, H: 7} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.08211458, 5.23240341e-03, 5.13554466e-05, -6.99343598e-08, 2.81819493e-11, 1.04074558e+04, 8.39534919] - [8.0357569, 0.0146416339, -4.25796325e-06, 5.20653421e-10, -2.25269678e-14, 8314.14338, -16.9518554] transport: model: gas geometry: nonlinear diameter: 4.982 well-depth: 266.8 rotational-relaxation: 1.0 - name: IC3H7 composition: {C: 3, H: 7} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [5.47421257, -8.42536682e-03, 8.04607759e-05, -9.49287824e-08, 3.59830971e-11, 9049.39013, 3.40542323] - [6.99203959, 0.0155979788, -4.56138139e-06, 5.59565429e-10, -2.42661168e-14, 7189.99507, -11.4192299] transport: model: gas geometry: nonlinear diameter: 4.982 well-depth: 266.8 rotational-relaxation: 1.0 - name: C3H6 composition: {C: 3, H: 6} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.83464468, 3.29078952e-03, 5.05228001e-05, -6.66251176e-08, 2.63707473e-11, 788.717123, 7.53408013] - [7.51166854, 0.0133372787, -3.91571311e-06, 4.81566648e-10, -2.09368471e-14, -1263.71451, -16.4641072] transport: model: gas geometry: nonlinear diameter: 4.678 well-depth: 298.9 rotational-relaxation: 1.0 - name: C3H5 composition: {C: 3, H: 5} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.65533607, 0.016368875, 2.10544223e-05, -4.24018394e-08, 1.92638759e-11, 1.88544047e+04, 16.1040987] - [7.87691349, 0.0108379303, -3.14117806e-06, 3.836286e-10, -1.66243751e-14, 1.66232329e+04, -18.6859882] transport: model: gas geometry: nonlinear diameter: 4.76 well-depth: 252.0 rotational-relaxation: 1.0 - name: CH3CCH2 composition: {C: 3, H: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [1.7329209, 0.02239462, -5.1490611e-06, -6.7596466e-09, 3.8253211e-12, 2.9040498e+04, 16.568878] - [7.31201883, 0.0119064549, -3.61498433e-06, 4.61320567e-10, -2.06543056e-14, 2.71580721e+04, -13.6945205] transport: model: gas geometry: nonlinear diameter: 4.982 well-depth: 266.8 rotational-relaxation: 1.0 - name: AC3H4 composition: {C: 3, H: 4} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.6130445, 0.012122575, 1.853988e-05, -3.4525149e-08, 1.5335079e-11, 2.1541567e+04, 10.226139] - [7.31530035, 9.1288556e-03, -2.67275435e-06, 3.2830803e-10, -1.4280378e-14, 1.97635565e+04, -16.4363366] transport: model: gas geometry: nonlinear diameter: 4.76 well-depth: 252.0 rotational-relaxation: 1.0 - name: PC3H4 composition: {C: 3, H: 4} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.6803869, 0.015799651, 2.5070596e-06, -1.3657623e-08, 6.6154285e-12, 2.0802374e+04, 9.8769351] - [7.03264731, 9.31385587e-03, -2.72088958e-06, 3.33797357e-10, -1.45070699e-14, 1.92637935e+04, -14.0939674] transport: model: gas geometry: nonlinear diameter: 4.76 well-depth: 252.0 rotational-relaxation: 1.0 - name: C3H3 composition: {C: 3, H: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.35110927, 0.0327411223, -4.73827135e-05, 3.76309808e-08, -1.18540923e-11, 4.07604783e+04, 15.2058924] - [7.79883277, 6.30113654e-03, -1.8270704e-06, 2.23179785e-10, -9.672091e-15, 3.93305994e+04, -16.163077] transport: model: gas geometry: nonlinear diameter: 4.76 well-depth: 252.0 rotational-relaxation: 1.0 - name: C2H5CHO composition: {C: 3, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.24529681, 6.68296706e-03, 4.93337933e-05, -6.71986124e-08, 2.67262347e-11, -2.46140007e+04, 6.9073856] - [9.04995947, 0.0144974924, -4.25898359e-06, 5.24002208e-10, -2.27909886e-14, -2.70425156e+04, -23.1871336] transport: model: gas geometry: nonlinear diameter: 4.662 well-depth: 435.2 rotational-relaxation: 1.0 - name: CH3COCH3 composition: {C: 3, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [5.5563892, -2.83863547e-03, 7.05722951e-05, -8.78130984e-08, 3.40290951e-11, -2.78325393e+04, 2.31960221] - [8.91357372, 0.0143183739, -4.22399557e-06, 5.20746135e-10, -2.26525874e-14, -3.01092432e+04, -21.5615487] transport: model: gas geometry: nonlinear diameter: 4.86 well-depth: 435.5 rotational-relaxation: 1.0 - name: CH3COCH2 composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.70187196, 5.51653762e-03, 4.27505858e-05, -5.94680816e-08, 2.40685378e-11, -5928.45491, 7.1293259] - [8.81033147, 0.011799934, -3.44461573e-06, 4.22079935e-10, -1.82781568e-14, -7935.38933, -18.3783858] transport: model: gas geometry: nonlinear diameter: 4.86 well-depth: 435.5 rotational-relaxation: 1.0 - name: C2H3CHO composition: {C: 3, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.69868861, 4.99965957e-03, 4.38587397e-05, -6.128839e-08, 2.48508985e-11, -9718.6286, 7.29812046] - [9.41149022, 0.0104285933, -3.08404643e-06, 3.80138308e-10, -1.65789807e-14, -1.19419383e+04, -21.5536071] transport: model: gas geometry: nonlinear diameter: 4.958 well-depth: 428.8 rotational-relaxation: 1.0 - name: C3H5OH composition: {C: 3, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.15011905, 0.0128538274, 4.28438434e-05, -6.67818707e-08, 2.80408237e-11, -1.66413668e+04, 13.5066359] - [10.2288764, 0.0133698727, -3.95821718e-06, 4.87353159e-10, -2.11421925e-14, -1.95823727e+04, -27.9142855] transport: model: gas geometry: nonlinear diameter: 4.997 well-depth: 481.5 rotational-relaxation: 1.0 - name: NC3H7O2 composition: {C: 3, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [6.99488957, -7.50355088e-03, 1.01250579e-04, -1.25012534e-07, 4.84675978e-11, -8083.5424, -2.03740242] - [11.2040762, 0.0175440843, -5.15860566e-06, 6.35064767e-10, -2.76384334e-14, -1.1059671e+04, -32.7152004] transport: model: gas geometry: nonlinear diameter: 4.997 well-depth: 481.5 rotational-relaxation: 1.0 - name: NC3H7OOH composition: {C: 3, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [7.08977756, -4.86163264e-03, 1.03253531e-04, -1.33200956e-07, 5.30799252e-11, -2.48547556e+04, 1.74859215] - [12.2554828, 0.0176688786, -5.1673096e-06, 6.30738645e-10, -2.71452233e-14, -2.79819459e+04, -33.5887236] transport: model: gas geometry: nonlinear diameter: 4.997 well-depth: 481.5 rotational-relaxation: 1.0 - name: IC3H7O2 composition: {C: 3, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.12005687, 0.0169176962, 5.01416359e-05, -8.05117092e-08, 3.39943315e-11, -1.0146094e+04, 10.0073971] - [13.6093665, 0.0149674553, -4.43819591e-06, 5.47114273e-10, -2.37288634e-14, -1.39280997e+04, -44.8173674] transport: model: gas geometry: nonlinear diameter: 4.997 well-depth: 481.5 rotational-relaxation: 1.0 - name: IC3H7OOH composition: {C: 3, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.00148276, 0.0248858762, 4.19631776e-05, -7.6607073e-08, 3.33976412e-11, -2.67958187e+04, 13.1195741] - [14.5248786, 0.0163320843, -4.77639453e-06, 5.8592562e-10, -2.53892797e-14, -3.10761047e+04, -51.9328883] transport: model: gas geometry: nonlinear diameter: 4.997 well-depth: 481.5 rotational-relaxation: 1.0 - name: C4H2 composition: {C: 4, H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [-0.502389168, 0.0525164044, -9.29945578e-05, 8.17206506e-08, -2.73537313e-11, 5.38574848e+04, 20.6780532] - [9.23905508, 5.57465552e-03, -1.61620027e-06, 1.97422869e-10, -8.55646425e-15, 5.20392344e+04, -25.022774] transport: model: gas geometry: linear diameter: 4.72 well-depth: 357.0 rotational-relaxation: 1.0 - name: NC4H3 composition: {C: 4, H: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.554263934, 0.0386185425, -4.7081828e-05, 3.06240321e-08, -7.90588421e-12, 6.3797491e+04, 21.0542043] - [9.23119559, 7.49746632e-03, -2.17352968e-06, 2.6550144e-10, -1.15072922e-14, 6.1722422e+04, -22.0710731] transport: model: gas geometry: nonlinear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: IC4H3 composition: {C: 4, H: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.3796417, 0.027049884, -2.90761572e-05, 1.83027765e-08, -4.81164203e-12, 5.83688723e+04, 10.5464883] - [9.29492754, 7.46145419e-03, -2.16499205e-06, 2.64584192e-10, -1.14707965e-14, 5.68269268e+04, -19.3693234] transport: model: gas geometry: nonlinear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: C4H4 composition: {C: 4, H: 4} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.37368786, 0.0288801256, -1.46863874e-05, -3.91045446e-09, 4.78133572e-12, 3.30633344e+04, 17.5941274] - [9.02819268, 9.96104958e-03, -2.8885324e-06, 3.52893942e-10, -1.52964132e-14, 3.08292386e+04, -22.4831282] transport: model: gas geometry: nonlinear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: NC4H5 composition: {C: 4, H: 5} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.28605952, 0.0143352325, 2.78456642e-05, -4.84612551e-08, 2.10628469e-11, 4.19222504e+04, 12.6653969] - [9.35597578, 0.0117279053, -3.41402701e-06, 4.16695485e-10, -1.80015358e-14, 3.95725768e+04, -22.0493645] transport: model: gas geometry: nonlinear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: IC4H5 composition: {C: 4, H: 5} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.00881066, 0.0250340684, 4.47930427e-06, -2.63989791e-08, 1.3443288e-11, 3.62069792e+04, 15.9913722] - [9.84674574, 0.0117404333, -3.4217147e-06, 4.19233616e-10, -1.8205713e-14, 3.36372802e+04, -26.4810515] transport: model: gas geometry: nonlinear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: C4H5-2 composition: {C: 4, H: 5} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.41575788, 0.0136823548, 1.7653317e-05, -3.06168262e-08, 1.27850098e-11, 3.47871254e+04, 6.39669972] - [8.93138418, 0.0121105822, -3.53727351e-06, 4.33739094e-10, -1.88187057e-14, 3.291904e+04, -19.7783051] transport: model: gas geometry: nonlinear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: C4H6 composition: {C: 4, H: 6} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.10599669, 5.05575563e-03, 5.83885454e-05, -8.05950198e-08, 3.27447711e-11, 1.15092468e+04, 8.42978067] - [9.13356897, 0.0142245206, -4.1419597e-06, 5.05783108e-10, -2.18639864e-14, 9018.92001, -23.0449129] transport: model: gas geometry: nonlinear diameter: 4.72 well-depth: 357.0 rotational-relaxation: 1.0 - name: C4H612 composition: {C: 4, H: 6} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.90828336, 0.0179025349, 2.61486503e-05, -4.81598832e-08, 2.11295844e-11, 1.75928783e+04, 12.3118106] - [9.6276675, 0.0138751357, -4.04822042e-06, 4.96107546e-10, -2.15205524e-14, 1.50190406e+04, -25.9091035] transport: model: gas geometry: nonlinear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: C4H6-2 composition: {C: 4, H: 6} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [5.39211846, 2.98346178e-03, 5.22542032e-05, -6.64726627e-08, 2.56305331e-11, 1.55148209e+04, 1.71080366] - [8.91398531, 0.0146939928, -4.33090339e-06, 5.33824698e-10, -2.32455748e-14, 1.33785247e+04, -21.9574195] transport: model: gas geometry: nonlinear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: C4H7 composition: {C: 4, H: 7} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.54746808, 4.6377146e-03, 6.61340221e-05, -8.97456502e-08, 3.61716165e-11, 1.43843217e+04, 7.30313471] - [9.81284244, 0.0160745776, -4.69258014e-06, 5.7529787e-10, -2.4966613e-14, 1.16684628e+04, -26.1501815] transport: model: gas geometry: nonlinear diameter: 4.72 well-depth: 357.1 rotational-relaxation: 1.0 - name: IC4H7 composition: {C: 4, H: 7} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.38739541, 0.0206784631, 2.89299685e-05, -5.37553477e-08, 2.35670326e-11, 1.47584145e+04, 15.5529104] - [10.0210684, 0.0158939202, -4.65252391e-06, 5.69703395e-10, -2.46561154e-14, 1.1848252e+04, -27.8132733] transport: model: gas geometry: nonlinear diameter: 4.65 well-depth: 355.0 rotational-relaxation: 1.0 - name: IC4H7-1 composition: {C: 4, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [0.912464579, 0.0388654394, -2.57575714e-05, 9.07760026e-09, -1.33946902e-12, 2.63701284e+04, 20.8634918] - [9.64812544, 0.0167011305, -5.20847667e-06, 6.72270524e-10, -3.00909355e-14, 2.37063805e+04, -25.1161221] transport: model: gas geometry: nonlinear diameter: 5.176 well-depth: 357.0 rotational-relaxation: 1.0 - name: C4H81 composition: {C: 4, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [5.13226136, 5.33862838e-03, 6.0292896e-05, -7.60364685e-08, 2.87324693e-11, -2167.18358, 3.8293681] - [9.91777512, 0.018324682, -5.42158713e-06, 6.67929207e-10, -2.90126053e-14, -4964.69947, -27.734364] transport: model: gas geometry: nonlinear diameter: 4.65 well-depth: 355.0 rotational-relaxation: 1.0 - name: C4H82 composition: {C: 4, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [5.57278967, 3.76541017e-03, 6.52226708e-05, -8.30909522e-08, 3.20311342e-11, -3601.28327, 1.15381671] - [9.95662951, 0.0183486585, -5.45110717e-06, 6.7645285e-10, -2.95810567e-14, -6248.5295, -28.282325] transport: model: gas geometry: nonlinear diameter: 4.65 well-depth: 355.0 rotational-relaxation: 1.0 - name: IC4H8 composition: {C: 4, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.3061234, 0.0133377057, 5.65726066e-05, -8.46898088e-08, 3.52403438e-11, -4041.28388, 9.92304633] - [10.8747206, 0.01740696, -5.11698144e-06, 6.29637804e-10, -2.73661826e-14, -7357.63182, -35.206319] transport: model: gas geometry: nonlinear diameter: 4.65 well-depth: 355.0 rotational-relaxation: 1.0 - name: NC4H9 composition: {C: 4, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.73737837, 9.69051565e-03, 6.63846383e-05, -9.24799302e-08, 3.74006099e-11, 7573.82332, 4.91063455] - [11.0891236, 0.0197228992, -5.75326536e-06, 7.05049204e-10, -3.05946138e-14, 4441.85027, -34.6329573] transport: model: gas geometry: nonlinear diameter: 5.24 well-depth: 352.0 rotational-relaxation: 1.0 - name: SC4H9 composition: {C: 4, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [5.42089393, -9.1214687e-04, 8.84998581e-05, -1.12115531e-07, 4.38222782e-11, 6289.27311, 5.04210029] - [9.89027588, 0.0199875758, -5.84913658e-06, 7.17759072e-10, -3.11215331e-14, 3382.05221, -26.2042685] transport: model: gas geometry: nonlinear diameter: 5.24 well-depth: 352.0 rotational-relaxation: 1.0 - name: IC4H9 composition: {C: 4, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.34476784, 0.023186965, 3.2826104e-05, -5.96398514e-08, 2.5898082e-11, 6662.012, 9.68860372] - [11.6053908, 0.0188555197, -5.48708632e-06, 6.71314712e-10, -2.90714589e-14, 3445.81431, -37.5076512] transport: model: gas geometry: nonlinear diameter: 5.24 well-depth: 352.0 rotational-relaxation: 1.0 - name: TC4H9 composition: {C: 4, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [6.45910754, -0.010201593, 1.06310577e-04, -1.2571703e-07, 4.75543216e-11, 4434.20391, 1.30648608] - [9.0089761, 0.0207762857, -6.09668188e-06, 7.49331421e-10, -3.25278806e-14, 1765.26191, -21.3403725] transport: model: gas geometry: nonlinear diameter: 5.24 well-depth: 352.0 rotational-relaxation: 1.0 - name: C4H10 composition: {C: 4, H: 10} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [6.14474013, 1.64500242e-04, 9.67848789e-05, -1.25486208e-07, 4.97846257e-11, -1.75989467e+04, -1.08058878] - [11.7848445, 0.0210831511, -6.20500942e-06, 7.62629558e-10, -3.30788108e-14, -2.09670822e+04, -39.0932759] transport: model: gas geometry: nonlinear diameter: 5.206 well-depth: 350.9 rotational-relaxation: 1.0 - name: IC4H10 composition: {C: 4, H: 10} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.4547914, 8.26058864e-03, 8.29886433e-05, -1.14647616e-07, 4.64569994e-11, -1.84593929e+04, 4.92740653] - [12.0938742, 0.0208289905, -6.1316238e-06, 7.54978051e-10, -3.28117177e-14, -2.22286072e+04, -42.6948547] transport: model: gas geometry: nonlinear diameter: 5.208 well-depth: 355.7 rotational-relaxation: 1.0 - name: H2C4O composition: {C: 4, H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [3.18119, 0.029840752, -3.2832409e-05, 2.0631813e-08, -5.4200598e-12, 2.4125576e+04, 9.42101] - [9.92240569, 7.50455818e-03, -2.30952088e-06, 2.97223683e-10, -1.33785496e-14, 2.23804762e+04, -24.6444047] transport: model: gas geometry: nonlinear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: CH2CHCHCHO composition: {C: 4, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 6000.0] data: - [1.74191343, 0.0397229536, -3.20061901e-05, 1.38227925e-08, -2.46272017e-12, -664.4281, 17.0762023] - [14.259472, 9.48482577e-03, -2.70580121e-06, 3.29982048e-10, -1.42234133e-14, -5030.97942, -49.9949687] transport: model: gas geometry: nonlinear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: CH3CHCHCO composition: {C: 4, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [6.24331617, 9.70875403e-03, 3.13675787e-05, -4.51741386e-08, 1.80108189e-11, 5629.06522, 1.70466029] - [10.6032615, 0.012934675, -3.83355179e-06, 4.72438174e-10, -2.04936829e-14, 3584.48789, -24.7458282] transport: model: gas geometry: linear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: CH3CHCHCHO composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.53926205, 0.0118589315, 4.70236194e-05, -6.91988732e-08, 2.82492887e-11, -1.44330048e+04, 6.10898503] - [11.2294467, 0.0151849107, -4.46851257e-06, 5.5033776e-10, -2.39541427e-14, -1.74047892e+04, -33.8665126] transport: model: gas geometry: linear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: C3H7CHO composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [5.30068149, 5.00213349e-03, 8.12219686e-05, -1.0781591e-07, 4.25781054e-11, -2.71198341e+04, 4.93592991] - [12.4310946, 0.0188049215, -5.61479729e-06, 6.96129546e-10, -3.03697457e-14, -3.08123675e+04, -40.2221853] transport: model: gas geometry: nonlinear diameter: 5.009 well-depth: 464.2 rotational-relaxation: 1.0 - name: IC3H7CHO composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 6000.0] data: - [-0.273021382, 0.0489696307, -3.12770049e-05, 1.00052945e-08, -1.27512074e-12, -2.76054737e+04, 28.3451139] - [16.2697272, 0.0142289677, -4.04515771e-06, 4.92310566e-10, -2.11928103e-14, -3.38400797e+04, -62.0476874] transport: model: gas geometry: nonlinear diameter: 5.352 well-depth: 436.4 rotational-relaxation: 1.0 - name: C2H5COCH3 composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [6.61978185, 8.51847835e-03, 5.10322077e-05, -6.58433042e-08, 2.49110484e-11, -3.15251691e+04, -1.09485469] - [11.3823976, 0.0187222695, -5.51439332e-06, 6.77258432e-10, -2.93201982e-14, -3.41828804e+04, -31.8627584] transport: model: gas geometry: nonlinear diameter: 5.413 well-depth: 454.0 rotational-relaxation: 1.0 - name: C2H3COCH3 composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.98852451, 0.0204971182, 3.5624658e-05, -6.38395109e-08, 2.75663362e-11, -1.57565701e+04, 13.6212503] - [12.7629919, 0.013612231, -4.00939148e-06, 4.9265274e-10, -2.13583059e-14, -1.94427462e+04, -41.743598] transport: model: gas geometry: nonlinear diameter: 5.413 well-depth: 454.0 rotational-relaxation: 1.0 - name: OH* composition: {H: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.46084428, 5.01872172e-04, -2.00254474e-06, 3.18901984e-09, -1.35451838e-12, 5.07349466e+04, 1.73976415] - [2.8468422, 1.22038611e-03, -3.09391219e-07, 3.86352768e-11, -1.79919518e-15, 5.09423595e+04, 5.12799796] transport: model: gas geometry: linear diameter: 2.75 well-depth: 80.0 - name: CH* composition: {C: 1, H: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.47250101, 4.26443626e-04, -1.95181794e-06, 3.51755043e-09, -1.60436174e-12, 1.04334869e+05, 1.44799533] - [2.89172203, 1.25891771e-03, -3.32315219e-07, 4.41434387e-11, -2.15258104e-15, 1.04507487e+05, 4.57489901] transport: model: gas geometry: linear diameter: 2.75 well-depth: 80.0 - name: C5H5 composition: {C: 5, H: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [0.98349822, 0.033651476, -1.1054181e-07, -3.6743394e-08, 2.3141184e-11, 2.9626e+04, 16.585519] - [8.98683899, 0.0163133615, -5.11415996e-06, 6.66525333e-10, -3.02409585e-14, 2.72544542e+04, -25.5050832] transport: model: gas geometry: linear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: C5H6 composition: {C: 5, H: 6} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.86108957, 0.014804031, 7.2108895e-05, -1.1338055e-07, 4.8689972e-11, 1.4801755e+04, 21.353453] - [11.7510124, 0.015337805, -4.54235451e-06, 5.6147041e-10, -2.44978272e-14, 1.045275e+04, -41.8816738] transport: model: gas geometry: linear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: lC5H7 composition: {C: 5, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-4.0974307, 0.061832044, -4.877078e-05, 1.6696418e-08, -7.5334899e-13, 2.3683646e+04, 45.148109] - [11.143816, 0.0190874564, -6.09371553e-06, 8.0626491e-10, -3.69276906e-14, 1.94182604e+04, -33.6110575] transport: model: gas geometry: linear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: C5H4O composition: {C: 5, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.264576497, 0.0334873827, 1.6773847e-06, -2.96207455e-08, 1.54431476e-11, 5111.59287, 23.5409513] - [11.5987621, 0.0130642139, -3.86867772e-06, 4.78345742e-10, -2.08981036e-14, 1405.71543, -37.7236483] transport: model: gas geometry: nonlinear diameter: 5.29 well-depth: 464.8 polarizability: 10.32 - name: C5H4OH composition: {C: 5, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [-1.28398054, 0.0490298511, -1.35844414e-05, -2.92983743e-08, 1.90820619e-11, 6373.64803, 30.8073591] - [14.7717982, 0.0123910558, -3.64750019e-06, 4.4931987e-10, -1.9556934e-14, 1708.35341, -53.5721999] transport: model: gas geometry: nonlinear diameter: 5.29 well-depth: 464.8 polarizability: 10.32 - name: C5H5O(1,3) composition: {C: 5, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-2.9566984, 0.055851892, -3.7241636e-05, 4.1624357e-09, 3.927201e-12, 4857.3193, 38.676682] - [12.6312083, 0.0152401892, -4.70834565e-06, 6.07529115e-10, -2.73920961e-14, 410.474742, -42.4820697] transport: model: gas geometry: nonlinear diameter: 5.2 well-depth: 494.0 dipole: 1.6 rotational-relaxation: 1.0 - name: C5H5O(2,4) composition: {C: 5, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-3.07776, 0.052581679, -2.8856513e-05, -3.3885479e-09, 6.3361399e-12, 2.5510455e+04, 39.591522] - [12.0328474, 0.0158820247, -4.9288056e-06, 6.37726796e-10, -2.88065245e-14, 2.10401866e+04, -39.8038991] transport: model: gas geometry: nonlinear diameter: 5.2 well-depth: 494.0 dipole: 1.6 rotational-relaxation: 1.0 - name: C5H5OH composition: {C: 5, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-5.0430169, 0.071253479, -7.0918177e-05, 3.868022e-08, -8.7888264e-12, -6416.7788, 48.6171] - [12.1526938, 0.0180727928, -5.76877285e-06, 7.6181187e-10, -3.48328538e-14, -1.10097961e+04, -39.1097174] transport: model: gas geometry: nonlinear diameter: 5.29 well-depth: 464.8 polarizability: 10.32 - name: C6H2 composition: {C: 6, H: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [0.45099974, 0.067475192, -1.1809925e-04, 1.0367632e-07, -3.4851039e-11, 8.2173062e+04, 17.704124] - [13.3216773, 7.20535765e-03, -2.12791531e-06, 2.64721682e-10, -1.16007196e-14, 7.96652361e+04, -43.1585298] transport: model: gas geometry: linear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: C6H3 composition: {C: 6, H: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [1.1790619, 0.05554736, -7.3076168e-05, 5.2076736e-08, -1.5046964e-11, 8.5647312e+04, 19.179199] - [12.9856961, 0.0108316349, -3.59705155e-06, 4.81840715e-10, -2.21274954e-14, 8.29325964e+04, -38.9600865] transport: model: gas geometry: nonlinear diameter: 5.18 well-depth: 357.0 rotational-relaxation: 1.0 - name: o-C6H4 composition: {C: 6, H: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-3.8454189, 0.058391564, -4.864475e-05, 1.677032e-08, -7.858068e-13, 5.25925e+04, 40.587132] - [12.1631019, 0.0133876725, -4.183847e-06, 5.43600491e-10, -2.46159801e-14, 4.81700729e+04, -42.0037304] transport: model: gas geometry: nonlinear diameter: 5.29 well-depth: 464.8 polarizability: 10.32 - name: l-C6H4 composition: {C: 6, H: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [0.29590225, 0.058053318, -6.7766756e-05, 4.3376762e-08, -1.1418864e-11, 6.0001371e+04, 22.31897] - [14.1013581, 0.0115506331, -3.5469339e-06, 4.5578051e-10, -2.05024988e-14, 5.64912829e+04, -47.1957494] transport: model: gas geometry: nonlinear diameter: 5.349 well-depth: 412.3 rotational-relaxation: 1.0 - name: C6H5 composition: {C: 6, H: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-3.6931453, 0.052178968, -2.5558427e-05, -7.0661121e-09, 7.5833975e-12, 3.977959e+04, 41.332535] - [11.5550931, 0.0163922057, -5.14029716e-06, 6.67860863e-10, -3.018686e-14, 3.52079061e+04, -39.095438] transport: model: gas geometry: nonlinear diameter: 5.29 well-depth: 464.8 polarizability: 10.32 - name: C6H6 composition: {C: 6, H: 6} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-4.8437734, 0.058427613, -2.9485855e-05, -6.939044e-09, 8.2125253e-12, 9181.7773, 43.889832] - [11.9889793, 0.0184210864, -5.7497939e-06, 7.4478804e-10, -3.35943434e-14, 4168.52486, -44.7479341] transport: model: gas geometry: nonlinear diameter: 5.29 well-depth: 464.8 polarizability: 10.32 - name: C6H5OH composition: {C: 6, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-1.6956539, 0.052271299, -7.202405e-06, -3.5859603e-08, 2.0449073e-11, -1.3284121e+04, 32.54216] - [16.0385034, 0.0161637967, -4.82133344e-06, 6.08523617e-10, -2.69724293e-14, -1.87800737e+04, -62.0811499] transport: model: gas geometry: nonlinear diameter: 5.29 well-depth: 464.8 polarizability: 10.32 - name: C6H4O2 composition: {C: 6, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-0.95193005, 0.057842445, -3.8214439e-05, 4.6312656e-09, 3.6296651e-12, -1.7611047e+04, 29.239513] - [15.5795236, 0.0156509167, -4.90241482e-06, 6.3790778e-10, -2.89171025e-14, -2.24206827e+04, -57.174419] transport: model: gas geometry: nonlinear diameter: 5.425 well-depth: 485.0 dipole: 0.4 rotational-relaxation: 1.0 - name: C6H5O composition: {C: 6, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [-0.466204455, 0.0413443975, 1.32412991e-05, -5.72872769e-08, 2.89763707e-11, 4778.58391, 27.6990274] - [15.3851463, 0.0141250227, -4.19883544e-06, 5.19937379e-10, -2.26849626e-14, -301.693692, -57.8780899] transport: model: gas geometry: nonlinear diameter: 5.29 well-depth: 464.8 polarizability: 10.32 - name: C6H4CH3 composition: {C: 7, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-3.1415942, 0.056723077, -8.6885111e-06, -3.4249616e-08, 1.9266902e-11, 3.5738547e+04, 39.74284] - [15.2094937, 0.0201740995, -6.24360638e-06, 8.06626032e-10, -3.63549137e-14, 2.99435717e+04, -58.5550818] transport: model: gas geometry: nonlinear diameter: 5.68 well-depth: 495.3 dipole: 0.43 polarizability: 12.3 rotational-relaxation: 1.0 - name: C6H5CH2 composition: {C: 7, H: 7} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.4811154, 0.038512832, 3.2861492e-05, -7.6972721e-08, 3.5423068e-11, 2.3307027e+04, 23.54882] - [16.2796331, 0.0190015323, -5.64379026e-06, 6.98979764e-10, -3.05688849e-14, 1.77720551e+04, -63.8466925] transport: model: gas geometry: nonlinear diameter: 5.68 well-depth: 495.3 dipole: 0.43 polarizability: 12.3 rotational-relaxation: 1.0 - name: C6H5CH3 composition: {C: 7, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.6152663, 0.021099438, 8.5366018e-05, -1.3261066e-07, 5.5956604e-11, 4075.63, 20.28221] - [15.4655413, 0.0216157318, -6.41361688e-06, 7.93679455e-10, -3.46658935e-14, -1592.41037, -60.4888716] transport: model: gas geometry: nonlinear diameter: 5.68 well-depth: 495.3 dipole: 0.43 polarizability: 12.3 rotational-relaxation: 1.0 - name: C6H5CO composition: {C: 7, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-2.0251155, 0.061512541, -3.1603653e-05, -6.9724599e-09, 7.9835149e-12, 1.1255803e+04, 35.778175] - [16.8586448, 0.0165643798, -5.1689899e-06, 6.71119024e-10, -3.03370732e-14, 5726.42633, -63.4797592] transport: model: gas geometry: nonlinear diameter: 5.5 well-depth: 593.0 dipole: 2.8 rotational-relaxation: 1.0 - name: C6H5CH2OH composition: {C: 7, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.0642021, 0.02277514, 9.5972053e-05, -1.508511e-07, 6.4175832e-11, -1.4285021e+04, 18.148312] - [17.8490228, 0.0220479001, -6.53351119e-06, 8.07996198e-10, -3.52787274e-14, -2.0610252e+04, -73.4096015] transport: model: gas geometry: nonlinear diameter: 5.82 well-depth: 572.0 dipole: 1.7 rotational-relaxation: 1.0 - name: HOC6H4CH3 composition: {C: 7, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.42258267, 0.045551636, 3.2012513e-05, -8.1121959e-08, 3.7665658e-11, -1.8202621e+04, 26.032903] - [18.5744312, 0.0217000395, -6.52047349e-06, 8.12007646e-10, -3.5574494e-14, -2.45275877e+04, -74.1235512] transport: model: gas geometry: nonlinear diameter: 5.6 well-depth: 567.0 dipole: 1.6 rotational-relaxation: 1.0 - name: C6H5CHO composition: {C: 7, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 6000.0] data: - [-3.1627334, 0.066369245, -3.4816353e-05, -6.2999377e-09, 8.5807101e-12, -6116.9349, 40.231735] - [17.0187972, 0.0186902287, -5.73101718e-06, 7.24942527e-10, -3.20191453e-14, -1.21877433e+04, -66.2294351] transport: model: gas geometry: nonlinear diameter: 5.47 well-depth: 593.0 dipole: 2.8 rotational-relaxation: 1.0 - name: OC6H4CH3 composition: {C: 7, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-0.28855777, 0.048003536, 1.8032993e-05, -6.1741488e-08, 2.8852587e-11, -689.45581, 26.720068] - [19.0319124, 0.0186282533, -5.44500525e-06, 6.73334761e-10, -2.94156355e-14, -7323.59076, -79.2111571] transport: model: gas geometry: nonlinear diameter: 5.6 well-depth: 567.0 dipole: 1.6 rotational-relaxation: 1.0 - name: C6H5C2H composition: {C: 8, H: 6} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-5.2645016, 0.084511042, -7.6597848e-05, 3.3216978e-08, -4.7673063e-12, 3.5566242e+04, 46.378815] - [17.6738693, 0.0183942571, -5.66048718e-06, 7.23036591e-10, -3.22123412e-14, 2.92170493e+04, -71.7783231] transport: model: gas geometry: nonlinear diameter: 5.72 well-depth: 535.6 dipole: 0.77 polarizability: 12.0 rotational-relaxation: 1.0 - name: c-C4H5 composition: {C: 4, H: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 6000.0] data: - [-2.6397593, 0.041549157, -2.1920954e-05, -4.6559014e-09, 6.134889e-12, 3.5373828e+04, 35.701797] - [8.95725065, 0.0129651834, -3.93465521e-06, 5.02133623e-10, -2.24840347e-14, 3.20153343e+04, -24.9966834] transport: model: gas geometry: nonlinear diameter: 5.1 well-depth: 329.0 rotational-relaxation: 1.0 - name: POSF5433 composition: {C: 13, H: 27} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [-3.1802526, 0.12693286, -1.2924561e-05, -6.9135012e-08, 3.7410103e-11, -3.8786742e+04, 47.556671] - [35.093299, 0.0580951669, -1.5940344e-05, 1.94047623e-09, -8.54243302e-14, -5.19059124e+04, -160.800019] transport: model: gas geometry: nonlinear diameter: 10.607 well-depth: 179.321 rotational-relaxation: 1.0 reactions: - equation: H + O2 <=> O + OH # Reaction 1 rate-constant: {A: 1.0399e+14, b: 0.0, Ea: 1.531e+04} - equation: H2 + O <=> H + OH # Reaction 2 rate-constant: {A: 3.649e+12, b: 0.0, Ea: 7950.0} duplicate: true - equation: H2 + O <=> H + OH # Reaction 3 rate-constant: {A: 7.6025e+14, b: 0.0, Ea: 1.918e+04} duplicate: true - equation: H2 + OH <=> H + H2O # Reaction 4 rate-constant: {A: 2.1578e+08, b: 1.51, Ea: 3437.0} - equation: 2 OH <=> H2O + O # Reaction 5 rate-constant: {A: 3.35e+04, b: 2.42, Ea: -1928.0} - equation: H2 + M <=> 2 H + M # Reaction 6 type: three-body rate-constant: {A: 3.8767e+19, b: -1.4, Ea: 1.0439e+05} efficiencies: {AR: 0.0, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.9, CO2: 3.8, H2: 2.5, H2O: 12.0, HE: 0.0} - equation: H2 + AR <=> 2 H + AR # Reaction 7 rate-constant: {A: 5.84e+18, b: -1.1, Ea: 1.0439e+05} - equation: H2 + HE <=> 2 H + HE # Reaction 8 rate-constant: {A: 5.84e+18, b: -1.1, Ea: 1.0439e+05} - equation: 2 O + M <=> O2 + M # Reaction 9 type: three-body rate-constant: {A: 6.16e+15, b: -0.5, Ea: 0.0} efficiencies: {AR: 0.0, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.9, CO2: 3.8, H2: 2.5, H2O: 12.0, HE: 0.0} - equation: 2 O + AR <=> O2 + AR # Reaction 10 rate-constant: {A: 1.89e+13, b: 0.0, Ea: -1788.0} - equation: 2 O + HE <=> O2 + HE # Reaction 11 rate-constant: {A: 1.89e+13, b: 0.0, Ea: -1788.0} - equation: H + O + M <=> OH + M # Reaction 12 type: three-body rate-constant: {A: 4.7124e+18, b: -1.0, Ea: 0.0} efficiencies: {AR: 0.75, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.9, CO2: 3.8, H2: 2.5, H2O: 12.0, HE: 0.75} - equation: H2O + M <=> H + OH + M # Reaction 13 type: three-body rate-constant: {A: 5.903e+27, b: -3.32, Ea: 1.208e+05} efficiencies: {AR: 1.0, C2H2: 3.0, C2H4: 3.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 7.0, CO: 1.9, CO2: 3.8, H2: 3.0, H2O: 0.0, HE: 1.1, N2: 2.0, O2: 1.5} - equation: H2O + H2O <=> H + OH + H2O # Reaction 14 rate-constant: {A: 1.01e+26, b: -2.44, Ea: 1.202e+05} - equation: H + O2 (+ M) <=> HO2 (+ M) # Reaction 15 type: falloff low-P-rate-constant: {A: 7.2417e+20, b: -1.72, Ea: 525.0} high-P-rate-constant: {A: 5.2863e+12, b: 0.44, Ea: 0.0} Troe: {A: 0.5, T3: 30.0, T1: 9.0e+04, T2: 9.0e+04} efficiencies: {AR: 0.6867116639685282, C2H2: 3.0, C2H4: 3.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.9, CO2: 2.98148670778874, H2: 2.0, H2O: 13.76974842661546, HE: 0.8, N2: 1.0, O2: 0.78} - equation: H + HO2 <=> H2 + O2 # Reaction 16 rate-constant: {A: 3.2729e+06, b: 2.09, Ea: -1455.0} - equation: H + HO2 <=> 2 OH # Reaction 17 rate-constant: {A: 6.36e+13, b: 0.0, Ea: 300.0} - equation: H + HO2 <=> H2O + O # Reaction 18 rate-constant: {A: 1.6131e+12, b: 0.0, Ea: 0.0} - equation: HO2 + O <=> O2 + OH # Reaction 19 rate-constant: {A: 1.7208e+13, b: 0.0, Ea: -445.0} - equation: HO2 + OH <=> H2O + O2 # Reaction 20 rate-constant: {A: 7.6368e+12, b: 0.0, Ea: -1093.0} duplicate: true - equation: HO2 + OH <=> H2O + O2 # Reaction 21 rate-constant: {A: 4.5e+14, b: 0.0, Ea: 1.093e+04} duplicate: true - equation: 2 HO2 <=> H2O2 + O2 # Reaction 22 rate-constant: {A: 1.94e+11, b: 0.0, Ea: -1409.0} duplicate: true - equation: 2 HO2 <=> H2O2 + O2 # Reaction 23 rate-constant: {A: 1.03e+14, b: 0.0, Ea: 1.104e+04} duplicate: true - equation: H2O2 (+ M) <=> 2 OH (+ M) # Reaction 24 type: falloff low-P-rate-constant: {A: 2.3968e+24, b: -2.3, Ea: 4.875e+04} high-P-rate-constant: {A: 1.9252e+12, b: 0.9, Ea: 4.875e+04} Troe: {A: 0.58, T3: 30.0, T1: 9.0e+04, T2: 9.0e+04} efficiencies: {AR: 0.9859595379900199, C2H2: 3.0, C2H4: 3.0, C2H6: 3.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 1.6, H2: 3.7, H2O: 7.5, H2O2: 7.7, HE: 0.65, N2: 1.5, O2: 1.2} - equation: H + H2O2 <=> H2O + OH # Reaction 25 rate-constant: {A: 2.41e+13, b: 0.0, Ea: 3970.0} - equation: H + H2O2 <=> H2 + HO2 # Reaction 26 rate-constant: {A: 4.82e+13, b: 0.0, Ea: 7950.0} - equation: H2O2 + O <=> HO2 + OH # Reaction 27 rate-constant: {A: 9.63e+06, b: 2.0, Ea: 3970.0} - equation: H2O2 + OH <=> H2O + HO2 # Reaction 28 rate-constant: {A: 1.7611e+12, b: 0.0, Ea: 318.0} duplicate: true - equation: H2O2 + OH <=> H2O + HO2 # Reaction 29 rate-constant: {A: 7.631e+13, b: 0.0, Ea: 7270.0} duplicate: true - equation: CO + O (+ M) <=> CO2 (+ M) # Reaction 30 type: falloff low-P-rate-constant: {A: 1.5888e+21, b: -2.1, Ea: 5500.0} high-P-rate-constant: {A: 1.2029e+13, b: -0.31, Ea: 6943.0} efficiencies: {AR: 0.87, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.9, CO2: 3.8, H2: 2.5, H2O: 12.0} - equation: CO + O2 <=> CO2 + O # Reaction 31 rate-constant: {A: 2.0406e+12, b: 0.0, Ea: 4.77e+04} - equation: CO + OH <=> CO2 + H # Reaction 32 rate-constant: {A: 6.7547e+04, b: 2.05, Ea: -356.0} duplicate: true - equation: CO + OH <=> CO2 + H # Reaction 33 rate-constant: {A: 5.2148e+12, b: -0.66, Ea: 332.0} duplicate: true - equation: CO + HO2 <=> CO2 + OH # Reaction 34 rate-constant: {A: 1.57e+05, b: 2.18, Ea: 1.7944e+04} - equation: HCO + M <=> CO + H + M # Reaction 35 type: three-body rate-constant: {A: 5.3789e+17, b: -1.2, Ea: 1.7734e+04} efficiencies: {AR: 0.9683651587783325, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2O: 12.0, HE: 1.0} - equation: H + HCO <=> CO + H2 # Reaction 36 rate-constant: {A: 8.9578e+13, b: 0.0, Ea: 0.0} - equation: HCO + O <=> CO + OH # Reaction 37 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} - equation: HCO + O <=> CO2 + H # Reaction 38 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} - equation: HCO + OH <=> CO + H2O # Reaction 39 rate-constant: {A: 1.08e+14, b: 0.0, Ea: 0.0} - equation: HCO + O2 <=> CO + HO2 # Reaction 40 rate-constant: {A: 5.9024e+06, b: 1.9, Ea: -1370.0} - equation: HCO + HO2 => CO2 + H + OH # Reaction 41 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} - equation: C + OH <=> CO + H # Reaction 42 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} - equation: C + O2 <=> CO + O # Reaction 43 rate-constant: {A: 6.62e+13, b: 0.0, Ea: 636.0} - equation: CH + H <=> C + H2 # Reaction 44 rate-constant: {A: 1.1e+14, b: 0.0, Ea: 0.0} - equation: CH + O <=> CO + H # Reaction 45 rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0} - equation: CH + OH <=> H + HCO # Reaction 46 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: CH + H2 <=> CH2 + H # Reaction 47 rate-constant: {A: 1.2429e+14, b: 0.0, Ea: 3320.0} - equation: CH + H2 (+ M) <=> CH3 (+ M) # Reaction 48 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: 2.285e+04, T2: 1.035e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: CH + H2O <=> CH2O + H # Reaction 49 rate-constant: {A: 3.9563e+12, b: 0.0, Ea: -884.0} - equation: CH + O2 <=> HCO + O # Reaction 50 rate-constant: {A: 1.84e+08, b: 1.43, Ea: 1200.0} - equation: CH + O2 <=> CO2 + H # Reaction 51 rate-constant: {A: 2.77e+08, b: 1.43, Ea: 1200.0} - equation: CH + O2 <=> CO + OH # Reaction 52 rate-constant: {A: 1.84e+08, b: 1.43, Ea: 1200.0} - equation: CH + O2 => CO + H + O # Reaction 53 rate-constant: {A: 2.77e+08, b: 1.43, Ea: 1200.0} - equation: CH + CO (+ M) <=> HCCO (+ M) # Reaction 54 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, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: CH + CO2 <=> CO + HCO # Reaction 55 rate-constant: {A: 6.38e+07, b: 1.51, Ea: -715.0} - equation: CH2 + H (+ M) <=> CH3 (+ M) # Reaction 56 type: falloff low-P-rate-constant: {A: 1.39e+34, b: -5.04, Ea: 7400.0} high-P-rate-constant: {A: 2.13e+13, b: 0.32, Ea: 0.0} Troe: {A: 0.405, T3: 258.0, T1: 2811.0, T2: 9908.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: CH2 + O => CO + 2 H # Reaction 57 rate-constant: {A: 8.7587e+13, b: 0.0, Ea: 0.0} - equation: CH2 + OH <=> CH2O + H # Reaction 58 rate-constant: {A: 3.3016e+13, b: 0.12, Ea: -162.0} - equation: CH2 + OH <=> CH + H2O # Reaction 59 rate-constant: {A: 8.63e+05, b: 2.02, Ea: 6776.0} - equation: CH2 + HO2 <=> CH2O + OH # Reaction 60 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} - equation: CH2 + H2 <=> CH3 + H # Reaction 61 rate-constant: {A: 3.7908e+05, b: 2.3, Ea: 7351.0} - equation: CH2 + O2 => CO + H + OH # Reaction 62 rate-constant: {A: 2.516e+12, b: 0.0, Ea: 1000.0} - equation: CH2 + O2 => CO2 + 2 H # Reaction 63 rate-constant: {A: 1.6707e+12, b: 0.0, Ea: 1000.0} - equation: CH2 + O2 <=> CH2O + O # Reaction 64 rate-constant: {A: 1.57e+12, b: 0.0, Ea: 1000.0} - equation: CH2 + O2 <=> CO2 + H2 # Reaction 65 rate-constant: {A: 1.83e+12, b: 0.0, Ea: 1000.0} - equation: CH2 + O2 <=> CO + H2O # Reaction 66 rate-constant: {A: 5.2e+11, b: 0.0, Ea: 1000.0} - equation: C + CH2 <=> C2H + H # Reaction 67 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} - equation: CH + CH2 <=> C2H2 + H # Reaction 68 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} - equation: 2 CH2 => C2H2 + 2 H # Reaction 69 rate-constant: {A: 2.0e+14, b: 0.0, Ea: 1.0989e+04} - equation: 2 CH2 <=> H2 + H2CC # Reaction 70 rate-constant: {A: 1.6e+15, b: 0.0, Ea: 1.1944e+04} - equation: CH2(S) + N2 <=> CH2 + N2 # Reaction 71 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 471.0} - equation: AR + CH2(S) <=> AR + CH2 # Reaction 72 rate-constant: {A: 9.0e+12, b: 0.0, Ea: 600.0} - equation: CH2(S) + HE <=> CH2 + HE # Reaction 73 rate-constant: {A: 6.62e+12, b: 0.0, Ea: 755.0} - equation: CH2(S) + H <=> CH + H2 # Reaction 74 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: CH2(S) + O => CO + 2 H # Reaction 75 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: CH2(S) + OH <=> CH2O + H # Reaction 76 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: CH2(S) + H2 <=> CH3 + H # Reaction 77 rate-constant: {A: 6.8e+13, b: 0.0, Ea: 0.0} - equation: CH2(S) + O2 <=> CH2 + O2 # Reaction 78 rate-constant: {A: 3.13e+13, b: 0.0, Ea: 0.0} - equation: CH2(S) + H2O (+ M) <=> CH3OH (+ M) # Reaction 79 type: falloff low-P-rate-constant: {A: 1.734e+41, b: -7.19, Ea: 5777.0} high-P-rate-constant: {A: 3.0345e+12, b: 0.05, Ea: -1897.0} Troe: {A: 0.992, T3: 942.9999999999999, T1: 4.731e+04, T2: 4.711e+04} efficiencies: {C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: CH2(S) + H2O <=> CH2 + H2O # Reaction 80 rate-constant: {A: 1.51e+13, b: 0.0, Ea: -431.0} - equation: CH2(S) + H2O <=> CH2O + H2 # Reaction 81 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 3.36e+22, b: -3.33, Ea: 3950.0} - {P: 0.9999999999999999 atm, A: 4.8e+23, b: -3.63, Ea: 5220.0} - {P: 2.999999999999998 atm, A: 6.85e+23, b: -3.66, Ea: 5820.0} - {P: 9.999999999999991 atm, A: 1.53e+24, b: -3.73, Ea: 6820.0} - {P: 30.000000000000014 atm, A: 8.75e+23, b: -3.62, Ea: 7655.0} - {P: 99.99999999999986 atm, A: 1.27e+22, b: -3.06, Ea: 7950.0} - equation: CH2(S) + H2O2 <=> CH3O + OH # Reaction 82 rate-constant: {A: 1.29e+14, b: -0.14, Ea: 0.0} - equation: CH2(S) + CO <=> CH2 + CO # Reaction 83 rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} - equation: CH2(S) + CO2 <=> CH2 + CO2 # Reaction 84 rate-constant: {A: 1.33e+13, b: 0.0, Ea: 0.0} - equation: CH2(S) + CO2 <=> CH2O + CO # Reaction 85 rate-constant: {A: 6.62e+12, b: 0.0, Ea: 0.0} - equation: H + HCO (+ M) <=> CH2O (+ M) # Reaction 86 type: falloff low-P-rate-constant: {A: 4.0439e+34, b: -5.53, Ea: 6128.0} high-P-rate-constant: {A: 1.7951e+14, b: -0.03, Ea: -142.0} Troe: {A: 0.782, T3: 271.0, T1: 2755.0, T2: 6570.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: CH2O (+ M) <=> CO + H2 (+ M) # Reaction 87 type: falloff low-P-rate-constant: {A: 4.4e+38, b: -6.1, Ea: 9.4e+04} high-P-rate-constant: {A: 3.7e+13, b: 0.0, Ea: 7.198e+04} Troe: {A: 0.932, T3: 197.00000000000003, T1: 1540.0, T2: 1.03e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: CH2O + H <=> H2 + HCO # Reaction 88 rate-constant: {A: 5.3963e+12, b: 0.36, Ea: 4609.0} - equation: CH2O + H => CO + H2 + H # Reaction 89 rate-constant: {A: 1.7316e+13, b: 0.58, Ea: 1.4395e+04} - equation: CH2O + O <=> HCO + OH # Reaction 90 rate-constant: {A: 7.2986e+15, b: -0.697, Ea: 5201.8} - equation: CH2O + O => CO + H + OH # Reaction 91 rate-constant: {A: 2.7101e+21, b: -1.903, Ea: 2.2676e+04} - equation: CH2O + OH <=> H2O + HCO # Reaction 92 rate-constant: {A: 1.2126e+10, b: 0.975, Ea: 24.66} - equation: CH2O + OH => CO + H + H2O # Reaction 93 rate-constant: {A: 4.0551e+11, b: 0.692, Ea: 9370.9} - equation: CH2O + O2 <=> HCO + HO2 # Reaction 94 rate-constant: {A: 3.149e+05, b: 2.5, Ea: 3.646e+04} - equation: CH2O + HO2 <=> H2O2 + HCO # Reaction 95 rate-constant: {A: 4.9957e+04, b: 2.5, Ea: 1.021e+04} - equation: CH + CH2O <=> CH2CO + H # Reaction 96 rate-constant: {A: 9.64e+13, b: 0.0, Ea: -517.0} - equation: CH2 + CH2O <=> CH3 + HCO # Reaction 97 rate-constant: {A: 0.074, b: 4.21, Ea: 1120.0} - equation: CH2(S) + CH2O <=> CH3 + HCO # Reaction 98 rate-constant: {A: 1.33e+13, b: 0.0, Ea: -550.0} - equation: C2H + CH2O <=> C2H2 + HCO # Reaction 99 rate-constant: {A: 5400.0, b: 2.81, Ea: 5862.0} - equation: C2H3 + CH2O <=> C2H4 + HCO # Reaction 100 rate-constant: {A: 5400.0, b: 2.81, Ea: 5862.0} - equation: CH3 + H (+ M) <=> CH4 (+ M) # Reaction 101 type: falloff low-P-rate-constant: {A: 1.2779e+36, b: -5.57, Ea: 3818.0} high-P-rate-constant: {A: 2.1231e+14, b: 0.0, Ea: 0.0} Troe: {A: 0.37, T3: 3315.0, T1: 61.0, T2: 9.0e+04} efficiencies: {AR: 0.7411522103103376, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 5.56253976195153, HE: 0.7} - equation: CH3 + O <=> CH2O + H # Reaction 102 rate-constant: {A: 5.7625e+13, b: 0.0, Ea: 0.0} - equation: CH3 + O => CO + H + H2 # Reaction 103 rate-constant: {A: 2.31e+13, b: 0.0, Ea: 0.0} - equation: CH3 + OH (+ M) <=> CH3OH (+ M) # Reaction 104 type: falloff low-P-rate-constant: {A: 7.24e+36, b: -6.0, Ea: 3226.0} high-P-rate-constant: {A: 6.21e+13, b: -0.02, Ea: -33.0} Troe: {A: 0.185, T3: 156.0, T1: 1675.0, T2: 4530.0} efficiencies: {C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: CH3 + OH <=> CH2 + H2O # Reaction 105 rate-constant: {A: 4.29e+04, b: 2.57, Ea: 3998.0} - equation: CH3 + OH <=> CH2(S) + H2O # Reaction 106 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 5.1997e+16, b: -1.12, Ea: 1620.0} - {P: 0.9999999999999999 atm, A: 8.691e+16, b: -1.16, Ea: 2765.0} - {P: 2.999999999999998 atm, A: 1.0622e+16, b: -0.87, Ea: 3100.0} - {P: 9.999999999999991 atm, A: 1.4856e+14, b: -0.31, Ea: 3170.0} - {P: 30.000000000000014 atm, A: 4.1004e+11, b: 0.44, Ea: 2880.0} - {P: 99.99999999999986 atm, A: 7.2871e+10, b: 0.66, Ea: 3793.0} - equation: CH3 + OH <=> CH2O + H2 # Reaction 107 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 3.9441e+11, b: 0.14, Ea: -483.0} - {P: 0.9999999999999999 atm, A: 1.439e+13, b: -0.27, Ea: 1284.0} - {P: 2.999999999999998 atm, A: 8.9754e+13, b: -0.47, Ea: 2446.0} - {P: 9.999999999999991 atm, A: 1.6309e+14, b: -0.51, Ea: 3615.0} - {P: 30.000000000000014 atm, A: 1.066e+13, b: -0.14, Ea: 4100.0} - {P: 99.99999999999986 atm, A: 1.9614e+10, b: 0.68, Ea: 3960.0} - equation: CH3 + HO2 <=> CH4 + O2 # Reaction 108 rate-constant: {A: 8.4356e+04, b: 2.23, Ea: -3022.0} - equation: CH3 + HO2 <=> CH3O + OH # Reaction 109 rate-constant: {A: 7.619e+12, b: 0.0, Ea: -590.0} - equation: CH3 + O2 <=> CH3O + O # Reaction 110 rate-constant: {A: 8.2587e+12, b: 0.0, Ea: 2.8297e+04} - equation: CH3 + O2 <=> CH2O + OH # Reaction 111 rate-constant: {A: 117.18, b: 2.86, Ea: 9768.0} - equation: C + CH3 <=> C2H2 + H # Reaction 112 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} - equation: CH + CH3 <=> C2H3 + H # Reaction 113 rate-constant: {A: 3.7169e+13, b: 0.0, Ea: 0.0} - equation: CH2 + CH3 <=> C2H4 + H # Reaction 114 rate-constant: {A: 1.127e+14, b: 0.0, Ea: 0.0} - equation: CH2(S) + CH3 <=> C2H4 + H # Reaction 115 rate-constant: {A: 1.4e+13, b: 0.0, Ea: -497.0} - equation: 2 CH3 (+ M) <=> C2H6 (+ M) # Reaction 116 type: falloff low-P-rate-constant: {A: 1.7034e+50, b: -9.67, Ea: 6220.0} high-P-rate-constant: {A: 2.0402e+16, b: -0.97, Ea: 620.0} Troe: {A: 0.532, T3: 151.0, T1: 1038.0, T2: 4970.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: 2 CH3 <=> C2H5 + H # Reaction 117 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 9.3694e+12, b: 0.07, Ea: 1.1135e+04} - {P: 0.9999999999999999 atm, A: 3.1455e+12, b: 0.23, Ea: 1.2e+04} - {P: 2.999999999999998 atm, A: 1.7534e+11, b: 0.6, Ea: 1.22e+04} - {P: 9.999999999999991 atm, A: 7.1342e+08, b: 1.29, Ea: 1.2e+04} - {P: 30.000000000000014 atm, A: 7.2814e+05, b: 2.19, Ea: 1.14e+04} - {P: 99.99999999999986 atm, A: 133.85, b: 3.18, Ea: 1.05e+04} - equation: CH3 + HCO <=> CH4 + CO # Reaction 118 rate-constant: {A: 2.62e+13, b: 0.0, Ea: 0.0} - equation: CH2O + CH3 <=> CH4 + HCO # Reaction 119 rate-constant: {A: 34.78, b: 3.36, Ea: 4310.0} - equation: CH3O (+ M) <=> CH2O + H (+ M) # Reaction 120 type: falloff low-P-rate-constant: {A: 6.02e+16, b: -0.55, Ea: 1.802e+04} high-P-rate-constant: {A: 1.13e+10, b: 1.21, Ea: 2.408e+04} Troe: {A: 0.341, T3: 28.0, T1: 1000.0, T2: 2339.0} efficiencies: {AR: 0.85, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.67} - equation: CH3O + H (+ M) <=> CH3OH (+ M) # Reaction 121 type: falloff low-P-rate-constant: {A: 6.7e+40, b: -7.38, Ea: 9177.0} high-P-rate-constant: {A: 2.44e+11, b: 0.76, Ea: 0.0} Troe: {A: 0.684, T3: 3.705e+04, T1: 4.149e+04, T2: 3980.0} efficiencies: {C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: CH3O + H <=> CH2OH + H # Reaction 122 rate-constant: {A: 1.29e+07, b: 1.82, Ea: -703.0} - equation: CH3O + H <=> CH2O + H2 # Reaction 123 rate-constant: {A: 3.79e+13, b: 0.0, Ea: 596.0} - equation: CH3O + H <=> CH3 + OH # Reaction 124 rate-constant: {A: 3.88e+14, b: -0.26, Ea: -26.0} - equation: CH3O + H <=> CH2(S) + H2O # Reaction 125 rate-constant: {A: 1.97e+11, b: 0.41, Ea: 243.0} - equation: CH3O + O <=> CH2O + OH # Reaction 126 rate-constant: {A: 3.78e+12, b: 0.0, Ea: 0.0} - equation: CH3O + OH <=> CH2O + H2O # Reaction 127 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - equation: CH3O + HO2 <=> CH2O + H2O2 # Reaction 128 rate-constant: {A: 3.01e+11, b: 0.0, Ea: 0.0} - equation: CH3O + HO2 <=> CH3OH + O2 # Reaction 129 rate-constant: {A: 3.01e+11, b: 0.0, Ea: 0.0} - equation: CH3O + O2 <=> CH2O + HO2 # Reaction 130 rate-constant: {A: 6.32e+10, b: 0.0, Ea: 2603.0} - equation: CH3 + CH3O <=> CH2O + CH4 # Reaction 131 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} - equation: CH3O + CO <=> CH3 + CO2 # Reaction 132 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 1.1e+04} - equation: CH2OH (+ M) <=> CH2O + H (+ M) # Reaction 133 type: falloff low-P-rate-constant: {A: 3.0577e+13, b: 0.18, Ea: 1.723e+04} high-P-rate-constant: {A: 7.4868e+10, b: 0.81, Ea: 3.958e+04} Troe: {A: 1.0e-03, T3: 50.0, T1: 600.0, T2: 2780.0} efficiencies: {AR: 0.85, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.67} - equation: CH2OH + H (+ M) <=> CH3OH (+ M) # Reaction 134 type: falloff low-P-rate-constant: {A: 1.34e+41, b: -7.38, Ea: 9177.0} high-P-rate-constant: {A: 6.67e+10, b: 0.96, Ea: 0.0} Troe: {A: 0.684, T3: 3.705e+04, T1: 4.149e+04, T2: 3980.0} efficiencies: {C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: CH2OH + H <=> CH2O + H2 # Reaction 135 rate-constant: {A: 2.44e+13, b: 0.0, Ea: 0.0} - equation: CH2OH + H <=> CH3 + OH # Reaction 136 rate-constant: {A: 1.9176e+13, b: 0.2, Ea: -241.0} - equation: CH2OH + H <=> CH2(S) + H2O # Reaction 137 rate-constant: {A: 1.28e+11, b: 0.52, Ea: 215.0} - equation: CH2OH + O <=> CH2O + OH # Reaction 138 rate-constant: {A: 9.03e+13, b: 0.0, Ea: 0.0} - equation: CH2OH + OH <=> CH2O + H2O # Reaction 139 rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} - equation: CH2OH + HO2 <=> CH2O + H2O2 # Reaction 140 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 0.0} - equation: CH2OH + O2 <=> CH2O + HO2 # Reaction 141 rate-constant: {A: 7.23e+13, b: 0.0, Ea: 3736.0} - equation: CH2OH + CH3 <=> CH2O + CH4 # Reaction 142 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} - equation: CH4 + H <=> CH3 + H2 # Reaction 143 rate-constant: {A: 6.9485e+05, b: 2.5, Ea: 9588.0} - equation: CH4 + O <=> CH3 + OH # Reaction 144 rate-constant: {A: 6.93e+08, b: 1.56, Ea: 8485.0} - equation: CH4 + OH <=> CH3 + H2O # Reaction 145 rate-constant: {A: 1.0e+06, b: 2.18, Ea: 2446.0} - equation: CH4 + HO2 <=> CH3 + H2O2 # Reaction 146 rate-constant: {A: 3.9686e+04, b: 2.5, Ea: 2.1e+04} - equation: CH + CH4 <=> C2H4 + H # Reaction 147 rate-constant: {A: 3.0e+13, b: 0.0, Ea: -397.0} - equation: CH2 + CH4 <=> 2 CH3 # Reaction 148 rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8270.0} - equation: CH2(S) + CH4 <=> 2 CH3 # Reaction 149 rate-constant: {A: 1.87e+13, b: 0.0, Ea: -497.0} - equation: C2H + CH4 <=> C2H2 + CH3 # Reaction 150 rate-constant: {A: 1.3e+13, b: 0.0, Ea: 600.0} - equation: CH3OH + H <=> CH2OH + H2 # Reaction 151 rate-constant: {A: 2.0965e+06, b: 2.35, Ea: 5912.0} - equation: CH3OH + H <=> CH3O + H2 # Reaction 152 rate-constant: {A: 5.1302e+06, b: 2.15, Ea: 1.1134e+04} - equation: CH3OH + O <=> CH2OH + OH # Reaction 153 rate-constant: {A: 2.47e+13, b: 0.0, Ea: 5306.0} - equation: CH3OH + O <=> CH3O + OH # Reaction 154 rate-constant: {A: 8.2e+12, b: 0.0, Ea: 9040.0} - equation: CH3OH + OH <=> CH2OH + H2O # Reaction 155 rate-constant: {A: 1.42e+05, b: 2.37, Ea: -965.2} - equation: CH3OH + OH <=> CH3O + H2O # Reaction 156 rate-constant: {A: 1.5076e+04, b: 2.7, Ea: 53.3} - equation: CH3OH + O2 <=> CH2OH + HO2 # Reaction 157 rate-constant: {A: 3.9681e+05, b: 2.27, Ea: 4.276e+04} - equation: CH3OH + HO2 <=> CH2OH + H2O2 # Reaction 158 rate-constant: {A: 5.8074e-05, b: 5.16, Ea: 1.016e+04} - equation: CH3OH + HO2 <=> CH3O + H2O2 # Reaction 159 rate-constant: {A: 0.288, b: 4.03, Ea: 1.817e+04} - equation: CH + CH3OH <=> CH2O + CH3 # Reaction 160 rate-constant: {A: 9.04e+18, b: -1.93, Ea: 0.0} - equation: CH2 + CH3OH <=> CH2OH + CH3 # Reaction 161 rate-constant: {A: 3.54e-04, b: 4.19, Ea: 3600.0} - equation: CH2 + CH3OH <=> CH3 + CH3O # Reaction 162 rate-constant: {A: 1.37e-04, b: 4.26, Ea: 5630.0} - equation: CH2(S) + CH3OH <=> CH3 + CH3O # Reaction 163 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -550.0} - equation: CH2(S) + CH3OH <=> CH2OH + CH3 # Reaction 164 rate-constant: {A: 2.0e+13, b: 0.0, Ea: -550.0} - equation: CH3 + CH3OH <=> CH2OH + CH4 # Reaction 165 rate-constant: {A: 332.0, b: 3.03, Ea: 8720.0} - equation: CH3 + CH3OH <=> CH3O + CH4 # Reaction 166 rate-constant: {A: 1.07e+04, b: 2.27, Ea: 8710.0} - equation: C2H + CH3OH <=> C2H2 + CH2OH # Reaction 167 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} - equation: C2H + CH3OH <=> C2H2 + CH3O # Reaction 168 rate-constant: {A: 1.2e+12, b: 0.0, Ea: 0.0} - equation: C2H3 + CH3OH <=> C2H4 + CH2OH # Reaction 169 rate-constant: {A: 32.0, b: 3.2, Ea: 7175.0} - equation: C2H3 + CH3OH <=> C2H4 + CH3O # Reaction 170 rate-constant: {A: 14.5, b: 3.1, Ea: 6940.0} - equation: CH3 + O2 (+ M) <=> CH3O2 (+ M) # Reaction 171 type: falloff low-P-rate-constant: {A: 5.8e+25, b: -3.3, Ea: 0.0} high-P-rate-constant: {A: 7.83e+08, b: 1.2, Ea: 0.0} Troe: {A: 0.487, T3: 30.0, T1: 2594.0, T2: 6266.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: 2 CH3O2 => 2 CH3O + O2 # Reaction 172 rate-constant: {A: 5.38e+13, b: -0.89, Ea: 863.0} - equation: 2 CH3O2 => CH2O + CH3OH + O2 # Reaction 173 rate-constant: {A: 1.11e+11, b: -0.49, Ea: -1768.0} - equation: CH3OOH (+ M) <=> CH3O + OH (+ M) # Reaction 174 type: falloff low-P-rate-constant: {A: 3.89e+42, b: -7.5, Ea: 4.676e+04} high-P-rate-constant: {A: 4.05e+19, b: -1.15, Ea: 4.426e+04} Troe: {A: 0.838, T3: 3.656e+04, T1: 499.00000000000006, T2: 9990.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: CH3O2 + H <=> CH3O + OH # Reaction 175 rate-constant: {A: 9.64e+13, b: 0.0, Ea: 0.0} - equation: CH3O2 + O <=> CH3O + O2 # Reaction 176 rate-constant: {A: 1.22e+13, b: 0.0, Ea: -445.0} - equation: CH3O2 + OH <=> CH3O + HO2 # Reaction 177 rate-constant: {A: 5.11e+15, b: -0.81, Ea: 0.0} - equation: CH3O2 + O2 => CO + H2O + HO2 # Reaction 178 rate-constant: {A: 467.0, b: 2.9, Ea: 4.147e+04} - equation: CH3O2 + O2 => CH2O + OH + O2 # Reaction 179 rate-constant: {A: 1.9747e+13, b: 0.0, Ea: 1.742e+04} - equation: CH3O2 + HO2 <=> CH3OOH + O2 # Reaction 180 rate-constant: {A: 2.28e+11, b: 0.0, Ea: -1490.0} - equation: CH3O2 + HO2 => CH2O + H2O + O2 # Reaction 181 rate-constant: {A: 2.53e+10, b: 0.0, Ea: -1490.0} - equation: CH3O2 + CO <=> CH3O + CO2 # Reaction 182 rate-constant: {A: 1.57e+05, b: 2.18, Ea: 1.794e+04} - equation: CH3 + CH3O2 <=> 2 CH3O # Reaction 183 rate-constant: {A: 4.7253e+12, b: 0.0, Ea: -1410.0} - equation: CH3O2 + CH4 <=> CH3 + CH3OOH # Reaction 184 rate-constant: {A: 1.81e+11, b: 0.0, Ea: 1.848e+04} - equation: C2H3 + CH3O2 <=> C2H2 + CH3OOH # Reaction 185 rate-constant: {A: 3.01e+11, b: 0.0, Ea: 0.0} - equation: C2H3 + CH3O2 <=> CH2CHO + CH3O # Reaction 186 rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} - equation: C2H4 + CH3O2 <=> C2H4O + CH3O # Reaction 187 rate-constant: {A: 3.79e+12, b: 0.0, Ea: 1.7865e+04} - equation: CH3OOH + H <=> CH3O2 + H2 # Reaction 188 rate-constant: {A: 8.77e+10, b: 0.0, Ea: 1860.0} - equation: CH3OOH + H <=> CH3O + H2O # Reaction 189 rate-constant: {A: 7.25e+10, b: 0.0, Ea: 1860.0} - equation: CH3OOH + H => CH2O + H2 + OH # Reaction 190 rate-constant: {A: 8.43e+09, b: 0.0, Ea: 1860.0} - equation: CH3OOH + O <=> CH3O2 + OH # Reaction 191 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 4890.0} - equation: CH3OOH + O => CH2O + 2 OH # Reaction 192 rate-constant: {A: 2.27e+13, b: 0.0, Ea: 4890.0} - equation: CH3OOH + O2 => CH2O + HO2 + OH # Reaction 193 rate-constant: {A: 3.58e+05, b: 2.27, Ea: 4.276e+04} - equation: CH3OOH + OH <=> CH3O2 + H2O # Reaction 194 rate-constant: {A: 1.07e+12, b: 0.0, Ea: -437.0} - equation: CH3OOH + OH => CH2O + H2O + OH # Reaction 195 rate-constant: {A: 7.23e+11, b: 0.0, Ea: -258.0} - equation: CH3OOH + HO2 <=> CH3O2 + H2O2 # Reaction 196 rate-constant: {A: 4.11e+04, b: 2.5, Ea: 1.0206e+04} - equation: CH3 + CH3OOH => CH2O + CH4 + OH # Reaction 197 rate-constant: {A: 332.0, b: 3.03, Ea: 8720.0} - equation: C2H + O <=> CH + CO # Reaction 198 rate-constant: {A: 5.4e+13, b: 0.0, Ea: 0.0} - equation: C2H + O2 <=> CO + HCO # Reaction 199 rate-constant: {A: 1.63e+14, b: -0.35, Ea: 0.0} - equation: H + HCCO <=> CH2(S) + CO # Reaction 200 rate-constant: {A: 1.32e+14, b: 0.0, Ea: 0.0} - equation: C2H + OH <=> H + HCCO # Reaction 201 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} - equation: HCCO + O => 2 CO + H # Reaction 202 rate-constant: {A: 1.73e+14, b: -0.11, Ea: 0.0} - equation: HCCO + O <=> CH + CO2 # Reaction 203 rate-constant: {A: 2.95e+13, b: 0.0, Ea: 1113.0} - equation: HCCO + O2 => CO + CO2 + H # Reaction 204 rate-constant: {A: 2.1074e+12, b: 0.0, Ea: 854.0} - equation: HCCO + OH => CH2O + CO # Reaction 205 rate-constant: {A: 1.2316e+16, b: -0.59, Ea: 145.0} - equation: HCCO + OH => CO + H + HCO # Reaction 206 rate-constant: {A: 5.6978e+13, b: 0.13, Ea: -215.0} - equation: CH + HCCO <=> C2H2 + CO # Reaction 207 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} - equation: CH2 + HCCO <=> C2H3 + CO # Reaction 208 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: 2 HCCO => C2H2 + 2 CO # Reaction 209 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} - equation: C2H2 (+ M) <=> H2CC (+ M) # Reaction 210 type: falloff low-P-rate-constant: {A: 3.0795e+15, b: -0.64, Ea: 4.97e+04} high-P-rate-constant: {A: 1.0055e+15, b: -0.52, Ea: 5.075e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H + H2 <=> C2H2 + H # Reaction 211 rate-constant: {A: 1.9438e+06, b: 2.32, Ea: 882.0} - equation: C2H + H (+ M) <=> C2H2 (+ M) # Reaction 212 type: falloff low-P-rate-constant: {A: 3.75e+33, b: -4.8, Ea: 1900.0} high-P-rate-constant: {A: 2.25e+13, b: 0.32, Ea: 0.0} Troe: {A: 0.646, T3: 13.2, T1: 1315.0, T2: 5566.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H2 + O <=> H + HCCO # Reaction 213 rate-constant: {A: 9.6504e+08, b: 1.4, Ea: 2206.0} - equation: C2H2 + O <=> CH2 + CO # Reaction 214 rate-constant: {A: 1.9961e+08, b: 1.4, Ea: 2206.0} - equation: C2H2 + OH <=> CH2CO + H # Reaction 215 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.02500000000000001 atm, A: 1.7405e+04, b: 2.28, Ea: -292.0} - {P: 0.10000000000000005 atm, A: 3.4581e+05, b: 1.92, Ea: 598.0} - {P: 0.9999999999999999 atm, A: 8.6222e+06, b: 1.55, Ea: 2106.0} - {P: 9.999999999999991 atm, A: 5.8398e+06, b: 1.65, Ea: 3400.0} - {P: 99.99999999999986 atm, A: 1.6718e+04, b: 2.45, Ea: 4477.0} - equation: C2H2 + OH <=> C2H + H2O # Reaction 216 rate-constant: {A: 2.63e+06, b: 2.14, Ea: 1.706e+04} - equation: C2H2 + OH <=> CH3 + CO # Reaction 217 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.02500000000000001 atm, A: 4.37e+06, b: 1.4, Ea: 227.0} - {P: 0.10000000000000005 atm, A: 7.65e+07, b: 1.05, Ea: 1115.0} - {P: 0.9999999999999999 atm, A: 1.28e+09, b: 0.73, Ea: 2580.0} - {P: 9.999999999999991 atm, A: 4.31e+08, b: 0.92, Ea: 3736.0} - {P: 99.99999999999986 atm, A: 8.25e+05, b: 1.77, Ea: 4700.0} - equation: C2H2 + HO2 <=> CH2CO + OH # Reaction 218 rate-constant: {A: 7.75e+06, b: 1.6, Ea: 1.53e+04} - equation: C2H2 + HO2 => H + HCCO + OH # Reaction 219 rate-constant: {A: 2.1672e+07, b: 1.6, Ea: 1.53e+04} - equation: H + H2CC <=> C2H2 + H # Reaction 220 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} - equation: H2CC + OH <=> CH2CO + H # Reaction 221 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} - equation: H2CC + O2 <=> 2 HCO # Reaction 222 rate-constant: {A: 6.0722e+12, b: 0.0, Ea: 0.0} - equation: CH2 + CO (+ M) <=> CH2CO (+ M) # Reaction 223 type: falloff low-P-rate-constant: {A: 2.9246e+33, b: -5.11, Ea: 7095.0} high-P-rate-constant: {A: 8.8063e+11, b: 0.5, Ea: 4510.0} Troe: {A: 0.591, T3: 275.0, T1: 1226.0, T2: 5185.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: CH2CO + H <=> H2 + HCCO # Reaction 224 rate-constant: {A: 4.2e+07, b: 1.9, Ea: 1.185e+04} - equation: CH2CO + H <=> CH3 + CO # Reaction 225 rate-constant: {A: 6.4437e+08, b: 1.45, Ea: 2780.0} - equation: CH2CO + O <=> HCCO + OH # Reaction 226 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.03e+04} - equation: CH2CO + O <=> CH2 + CO2 # Reaction 227 rate-constant: {A: 1.08e+12, b: 0.0, Ea: 1351.0} - equation: CH2CO + O <=> 2 HCO # Reaction 228 rate-constant: {A: 3.61e+11, b: 0.0, Ea: 1351.0} - equation: CH2CO + O <=> CH2O + CO # Reaction 229 rate-constant: {A: 3.2638e+11, b: 0.0, Ea: 1351.0} - equation: CH2CO + OH <=> H2O + HCCO # Reaction 230 rate-constant: {A: 1.4854e+04, b: 2.74, Ea: 2220.0} - equation: CH2CO + OH <=> CH3 + CO2 # Reaction 231 rate-constant: {A: 6.2568e+11, b: 0.0, Ea: -1013.0} - equation: CH2CO + OH <=> CH2OH + CO # Reaction 232 rate-constant: {A: 1.8261e+12, b: 0.0, Ea: -1013.0} - equation: CH + CH2CO <=> C2H3 + CO # Reaction 233 rate-constant: {A: 1.45e+14, b: 0.0, Ea: 0.0} - equation: C2H2 + H (+ M) <=> C2H3 (+ M) # Reaction 234 type: falloff low-P-rate-constant: {A: 2.7551e+27, b: -3.38, Ea: 847.0} high-P-rate-constant: {A: 4.2047e+08, b: 1.64, Ea: 2096.0} Troe: {A: 0.215, T3: 10.7, T1: 1043.0, T2: 2341.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H3 + H <=> C2H2 + H2 # Reaction 235 rate-constant: {A: 1.21e+12, b: 0.0, Ea: 0.0} - equation: C2H3 + H <=> H2 + H2CC # Reaction 236 rate-constant: {A: 6.9378e+13, b: 0.0, Ea: 0.0} - equation: C2H3 + O <=> CH2CO + H # Reaction 237 rate-constant: {A: 3.3016e+13, b: 0.0, Ea: 0.0} - equation: C2H3 + OH <=> C2H2 + H2O # Reaction 238 rate-constant: {A: 2.2672e+13, b: 0.0, Ea: 0.0} - equation: C2H3 + OH <=> CH3 + HCO # Reaction 239 rate-constant: {A: 1.7585e+13, b: 0.0, Ea: 0.0} - equation: C2H3 + OH <=> CH3CO + H # Reaction 240 rate-constant: {A: 1.14e+12, b: 0.0, Ea: 1400.0} - equation: C2H3 + OH <=> CH2CHO + H # Reaction 241 rate-constant: {A: 4.18e+13, b: 0.0, Ea: 2870.0} - equation: C2H3 + OH <=> CH4 + CO # Reaction 242 rate-constant: {A: 2.86e+11, b: 0.0, Ea: 1120.0} - equation: C2H3 + O2 <=> CH2CHO + O # Reaction 243 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.5283e+11, b: 0.32, Ea: 360.0} - {P: 0.9999999999999999 atm, A: 1.1147e+12, b: 0.08, Ea: 1020.0} - {P: 3.160000000000002 atm, A: 2.5351e+12, b: -0.02, Ea: 1530.0} - {P: 9.999999999999991 atm, A: 9.7089e+12, b: -0.16, Ea: 2460.0} - {P: 31.599999999999994 atm, A: 7.7312e+12, b: -0.1, Ea: 3340.0} - {P: 99.99999999999986 atm, A: 2.9846e+11, b: 0.34, Ea: 3750.0} - equation: C2H3 + O2 <=> C2H2 + HO2 # Reaction 244 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 4340.0, b: 2.3, Ea: 590.0} - {P: 0.9999999999999999 atm, A: 5.6e+04, b: 1.99, Ea: 1362.0} - {P: 3.160000000000002 atm, A: 9.41e+04, b: 1.94, Ea: 1720.0} - {P: 9.999999999999991 atm, A: 1.13e+06, b: 1.65, Ea: 2820.0} - {P: 31.599999999999994 atm, A: 5.0e+06, b: 1.49, Ea: 3975.0} - {P: 99.99999999999986 atm, A: 1.57e+06, b: 1.67, Ea: 4820.0} - equation: C2H3 + O2 <=> CH2O + HCO # Reaction 245 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 4.5325e+16, b: -1.55, Ea: 1000.0} - {P: 0.9999999999999999 atm, A: 1.7664e+17, b: -1.71, Ea: 1391.0} - {P: 3.160000000000002 atm, A: 4.5713e+17, b: -1.82, Ea: 1890.0} - {P: 9.999999999999991 atm, A: 9.7056e+17, b: -1.89, Ea: 2745.0} - {P: 31.599999999999994 atm, A: 1.7567e+17, b: -1.64, Ea: 3360.0} - {P: 99.99999999999986 atm, A: 6.658e+14, b: -0.92, Ea: 3300.0} - equation: C2H3 + O2 => CH2O + CO + H # Reaction 246 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 8.7056e+16, b: -1.55, Ea: 1000.0} - {P: 0.9999999999999999 atm, A: 3.3944e+17, b: -1.71, Ea: 1391.0} - {P: 3.160000000000002 atm, A: 8.7855e+17, b: -1.82, Ea: 1890.0} - {P: 9.999999999999991 atm, A: 1.8689e+18, b: -1.89, Ea: 2745.0} - {P: 31.599999999999994 atm, A: 3.3704e+17, b: -1.64, Ea: 3360.0} - {P: 99.99999999999986 atm, A: 1.2779e+15, b: -0.92, Ea: 3300.0} - equation: C2H3 + O2 => CO + H2 + HCO # Reaction 247 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 6.56e+12, b: -0.47, Ea: 45.0} - {P: 0.9999999999999999 atm, A: 1.0e+13, b: -0.51, Ea: 236.0} - {P: 3.160000000000002 atm, A: 6.32e+13, b: -0.73, Ea: 965.0} - {P: 9.999999999999991 atm, A: 2.34e+14, b: -0.88, Ea: 1916.0} - {P: 31.599999999999994 atm, A: 5.36e+13, b: -0.65, Ea: 2600.0} - {P: 99.99999999999986 atm, A: 6.62e+11, b: -0.07, Ea: 2840.0} - equation: C2H3 + O2 => H + HCCO + OH # Reaction 248 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.16e+10, b: 0.28, Ea: 805.0} - {P: 0.9999999999999999 atm, A: 1.74e+11, b: -0.05, Ea: 1691.0} - {P: 3.160000000000002 atm, A: 9.4e+11, b: -0.24, Ea: 2454.0} - {P: 9.999999999999991 atm, A: 1.78e+13, b: -0.58, Ea: 3875.0} - {P: 31.599999999999994 atm, A: 8.8e+13, b: -0.74, Ea: 5400.0} - {P: 99.99999999999986 atm, A: 6.34e+13, b: -0.65, Ea: 6870.0} - equation: C2H3 + O2 <=> CH2CO + OH # Reaction 249 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 3.9e+09, b: 0.28, Ea: 805.0} - {P: 0.9999999999999999 atm, A: 5.8e+10, b: -0.05, Ea: 1691.0} - {P: 3.160000000000002 atm, A: 3.12e+11, b: -0.24, Ea: 2454.0} - {P: 9.999999999999991 atm, A: 5.9e+12, b: -0.58, Ea: 3875.0} - {P: 31.599999999999994 atm, A: 2.9e+13, b: -0.74, Ea: 5400.0} - {P: 99.99999999999986 atm, A: 2.11e+13, b: -0.65, Ea: 6870.0} - equation: C2H3 + HO2 <=> CH2CHO + OH # Reaction 250 rate-constant: {A: 3.1762e+13, b: 0.0, Ea: 0.0} - equation: C2H3 + CH3 <=> C2H2 + CH4 # Reaction 251 rate-constant: {A: 1.0119e+13, b: 0.0, Ea: -765.0} - equation: CH2CHO (+ M) <=> CH2CO + H (+ M) # Reaction 252 type: falloff low-P-rate-constant: {A: 1.5904e+29, b: -3.79, Ea: 4.358e+04} high-P-rate-constant: {A: 9.3208e+14, b: -0.15, Ea: 4.561e+04} Troe: {A: 0.796, T3: 100.0, T1: 4.999999999999999e+04, T2: 3.42e+04} efficiencies: {C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: CH2CHO (+ M) <=> CH3 + CO (+ M) # Reaction 253 type: falloff low-P-rate-constant: {A: 2.8858e+27, b: -3.18, Ea: 3.344e+04} high-P-rate-constant: {A: 3.6134e+12, b: 0.29, Ea: 4.033e+04} Troe: {A: 0.211, T3: 199.0, T1: 2032.0, T2: 1.117e+05} efficiencies: {C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: CH2CHO + H + M <=> CH3CHO + M # Reaction 254 type: three-body rate-constant: {A: 4.88e+14, b: -7.12, Ea: 0.0} - equation: CH2CHO + H <=> CH3 + HCO # Reaction 255 rate-constant: {A: 6.1283e+14, b: 0.0, Ea: 716.0} - equation: CH2CHO + H <=> CH2CO + H2 # Reaction 256 rate-constant: {A: 1.1804e+13, b: 0.0, Ea: 0.0} - equation: CH2CHO + H <=> CH3CO + H # Reaction 257 rate-constant: {A: 1.93e+13, b: 0.0, Ea: 2300.0} - equation: CH2CHO + H <=> CH4 + CO # Reaction 258 rate-constant: {A: 6.6e+12, b: 0.0, Ea: 2160.0} - equation: CH2CHO + O => CH2 + CO2 + H # Reaction 259 rate-constant: {A: 1.4929e+14, b: 0.0, Ea: 0.0} - equation: CH2CHO + OH <=> CH2CO + H2O # Reaction 260 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} - equation: CH2CHO + OH <=> CH2OH + HCO # Reaction 261 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} - equation: CH2CHO + O2 => CH2O + CO + OH # Reaction 262 rate-constant: {A: 2.5728e+10, b: 0.0, Ea: 0.0} - equation: CH2CHO + HO2 => CH3 + CO2 + OH # Reaction 263 rate-constant: {A: 2.8205e+13, b: 0.0, Ea: 0.0} - equation: CH3CO (+ M) <=> CH3 + CO (+ M) # Reaction 264 type: falloff low-P-rate-constant: {A: 5.65e+18, b: -0.97, Ea: 1.458e+04} high-P-rate-constant: {A: 1.07e+12, b: 0.63, Ea: 1.69e+04} Troe: {A: 0.36, T3: 122.0, T1: 4.999999999999999e+04, T2: 1.694e+04} efficiencies: {C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: CH3CO + H + M <=> CH3CHO + M # Reaction 265 type: three-body rate-constant: {A: 3.49e+14, b: -9.17, Ea: 0.0} - equation: CH3CO + H <=> CH3 + HCO # Reaction 266 rate-constant: {A: 4.54e+14, b: 0.0, Ea: 1960.0} - equation: CH3CO + H <=> CH4 + CO # Reaction 267 rate-constant: {A: 4.93e+12, b: 0.0, Ea: 3740.0} - equation: CH3CO + O <=> CH2CO + OH # Reaction 268 rate-constant: {A: 5.27e+13, b: 0.0, Ea: 0.0} - equation: CH3CO + O <=> CH3 + CO2 # Reaction 269 rate-constant: {A: 1.58e+14, b: 0.0, Ea: 0.0} - equation: CH3CO + OH <=> CH2CO + H2O # Reaction 270 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} - equation: CH3CO + OH => CH3 + CO + OH # Reaction 271 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: CH3CO + HO2 => CH3 + CO2 + OH # Reaction 272 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: CH3CO + O2 <=> CH2CO + HO2 # Reaction 273 rate-constant: {A: 2.3e+10, b: 0.0, Ea: 0.0} - equation: CH3 + CH3CO <=> CH2CO + CH4 # Reaction 274 rate-constant: {A: 6.08e+12, b: 0.0, Ea: 0.0} - equation: C2H2 + OH (+ M) <=> C2H2OH (+ M) # Reaction 275 type: falloff low-P-rate-constant: {A: 7.2e+33, b: -5.39, Ea: 3927.0} high-P-rate-constant: {A: 1.07e+08, b: 1.57, Ea: 250.0} Troe: {A: 1.7, T3: 11.6, T1: 514.0, T2: 2165.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H2OH + H <=> CH2CO + H2 # Reaction 276 rate-constant: {A: 6.0e+11, b: 0.0, Ea: 0.0} - equation: C2H2OH + H <=> CH2CHO + H # Reaction 277 rate-constant: {A: 2.96e+14, b: 0.0, Ea: 2920.0} - equation: C2H2OH + H <=> CH3CO + H # Reaction 278 rate-constant: {A: 8.07e+12, b: 0.0, Ea: 1450.0} - equation: C2H2OH + H <=> CH3 + HCO # Reaction 279 rate-constant: {A: 1.16e+14, b: 0.0, Ea: 0.0} - equation: C2H2OH + H <=> CH4 + CO # Reaction 280 rate-constant: {A: 2.03e+12, b: 0.0, Ea: 1170.0} - equation: C2H2OH + O => CH2O + CO + H # Reaction 281 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: C2H2OH + OH <=> CH2CO + H2O # Reaction 282 rate-constant: {A: 1.05e+13, b: 0.0, Ea: 0.0} - equation: C2H2OH + O2 => CO + H2O + HCO # Reaction 283 rate-constant: {A: 1.7701e+12, b: 0.0, Ea: 0.0} - equation: C2H2OH + O2 => CH2O + HCO + O # Reaction 284 rate-constant: {A: 8.0108e+11, b: 0.0, Ea: 0.0} - equation: C2H2OH + HO2 => CH2O + CO + H + OH # Reaction 285 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: C2H2OH + CH3 <=> CH2CO + CH4 # Reaction 286 rate-constant: {A: 4.5e+12, b: 0.0, Ea: -765.0} - equation: C2H3 + H (+ M) <=> C2H4 (+ M) # Reaction 287 type: falloff low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3320.0} high-P-rate-constant: {A: 3.88e+13, b: 0.2, Ea: 0.0} Troe: {A: 0.782, T3: 207.49999999999997, T1: 2663.0, T2: 6095.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H4 (+ M) <=> H2 + H2CC (+ M) # Reaction 288 type: falloff low-P-rate-constant: {A: 1.1184e+17, b: 0.0, Ea: 7.508e+04} high-P-rate-constant: {A: 2.5101e+15, b: 0.0, Ea: 8.623e+04} Troe: {A: 0.25, T3: 50.0, T1: 9.0e+04, T2: 9.0e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H4 + H <=> C2H3 + H2 # Reaction 289 rate-constant: {A: 243.59, b: 3.62, Ea: 1.127e+04} - equation: C2H4 + O <=> CH3 + HCO # Reaction 290 rate-constant: {A: 6.5439e+17, b: -1.717, Ea: 2891.6} - equation: C2H4 + O <=> CH3CO + H # Reaction 291 rate-constant: {A: 8.655e+12, b: -0.484, Ea: 1956.8} - equation: C2H4 + O <=> CH2CHO + H # Reaction 292 rate-constant: {A: 9.2886e+09, b: 0.948, Ea: 1723.5} - equation: C2H4 + O <=> CH2 + CH2O # Reaction 293 rate-constant: {A: 5.768e+06, b: 1.991, Ea: 2857.9} - equation: C2H4 + O <=> CH2CO + H2 # Reaction 294 rate-constant: {A: 1.123e+17, b: -1.831, Ea: 3177.6} - equation: C2H4 + OH <=> C2H3 + H2O # Reaction 295 rate-constant: {A: 1.9394e+04, b: 2.75, Ea: 2216.0} - equation: C2H4 + OH <=> CH2O + CH3 # Reaction 296 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 555.0, b: 2.36, Ea: -181.0} - {P: 0.9999999999999999 atm, A: 1.78e+05, b: 1.68, Ea: 2060.0} - {P: 9.999999999999991 atm, A: 2.37e+09, b: 0.56, Ea: 6007.0} - {P: 99.99999999999986 atm, A: 2.76e+13, b: -0.5, Ea: 1.1456e+04} - equation: C2H4 + OH <=> CH3CHO + H # Reaction 297 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 0.4, b: 3.54, Ea: 1882.0} - {P: 0.9999999999999999 atm, A: 0.0238, b: 3.91, Ea: 1723.0} - {P: 9.999999999999991 atm, A: 8.25e+08, b: 1.01, Ea: 1.051e+04} - {P: 99.99999999999986 atm, A: 6.8e+09, b: 0.81, Ea: 1.387e+04} - equation: C2H4 + OH <=> C2H3OH + H # Reaction 298 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.52e+04, b: 2.56, Ea: 4240.0} - {P: 0.9999999999999999 atm, A: 3.19e+05, b: 2.19, Ea: 5256.0} - {P: 9.999999999999991 atm, A: 1.94e+08, b: 1.43, Ea: 7830.0} - {P: 99.99999999999986 atm, A: 8.55e+10, b: 0.75, Ea: 1.149e+04} - equation: C2H4 + O2 <=> C2H3 + HO2 # Reaction 299 rate-constant: {A: 7.5353e+13, b: 0.0, Ea: 6.001e+04} - equation: C2H4 + HO2 <=> C2H4O + OH # Reaction 300 rate-constant: {A: 4.257e+12, b: 0.0, Ea: 1.7865e+04} - equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 301 rate-constant: {A: 6.997e+07, b: 1.56, Ea: 1.663e+04} - equation: CH3CHO (+ M) <=> CH4 + CO (+ M) # Reaction 302 type: falloff low-P-rate-constant: {A: 2.29e+58, b: -11.3, Ea: 9.592e+04} high-P-rate-constant: {A: 5.44e+21, b: -1.74, Ea: 8.636e+04} SRI: {A: 0.138, B: -670.0, C: 1.0e-03} efficiencies: {C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: CH3CHO (+ M) <=> CH3 + HCO (+ M) # Reaction 303 type: falloff low-P-rate-constant: {A: 8.9205e+58, b: -11.3, Ea: 9.592e+04} high-P-rate-constant: {A: 2.1253e+22, b: -1.74, Ea: 8.636e+04} SRI: {A: 0.138, B: -670.0, C: 1.0e-03} efficiencies: {C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: CH3CHO + H <=> CH2CHO + H2 # Reaction 304 rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2405.0} - equation: CH3CHO + H <=> CH3CO + H2 # Reaction 305 rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2405.0} - equation: CH3CHO + O <=> CH2CHO + OH # Reaction 306 rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1808.0} - equation: CH3CHO + O <=> CH3CO + OH # Reaction 307 rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1808.0} - equation: CH3CHO + OH <=> CH3CO + H2O # Reaction 308 rate-constant: {A: 2.69e+08, b: 1.35, Ea: -1574.0} - equation: CH3CHO + O2 <=> CH3CO + HO2 # Reaction 309 rate-constant: {A: 1.2e+05, b: 2.5, Ea: 3.756e+04} - equation: CH3CHO + HO2 <=> CH3CO + H2O2 # Reaction 310 rate-constant: {A: 4.1e+04, b: 2.5, Ea: 1.02e+04} - equation: CH3 + CH3CHO <=> CH3CO + CH4 # Reaction 311 rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5920.0} - equation: C2H3OH <=> CH3CHO # Reaction 312 rate-constant: {A: 4.42e+42, b: -9.09, Ea: 6.7076e+04} - equation: CH2CHO + H + M <=> C2H3OH + M # Reaction 313 type: three-body rate-constant: {A: 3.48e+15, b: -4.88, Ea: 0.0} - equation: CH3CO + H + M <=> C2H3OH + M # Reaction 314 type: three-body rate-constant: {A: 9.81e+13, b: -7.84, Ea: 0.0} - equation: CH3 + HCO (+ M) <=> C2H3OH (+ M) # Reaction 315 type: falloff low-P-rate-constant: {A: 3.47e+24, b: -3.23, Ea: -9240.0} high-P-rate-constant: {A: 7.45e+11, b: 0.0, Ea: -422.0} Troe: {A: 0.5, T3: 1.0, T1: 9.0e+04, T2: 9.0e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H3OH + H <=> CH2CHO + H2 # Reaction 316 rate-constant: {A: 0.0117, b: 4.28, Ea: 3279.0} - equation: C2H3OH + H <=> C2H2OH + H2 # Reaction 317 rate-constant: {A: 3.71e+07, b: 2.02, Ea: 1.4308e+04} - equation: C2H3OH + O <=> CH2CHO + OH # Reaction 318 rate-constant: {A: 1.88e+06, b: 1.9, Ea: -860.0} - equation: C2H3OH + OH <=> CH2CHO + H2O # Reaction 319 rate-constant: {A: 3.33e+09, b: 1.1, Ea: 540.5} - equation: C2H3OH + O2 <=> CH2CHO + HO2 # Reaction 320 rate-constant: {A: 5.31e+11, b: 0.21, Ea: 3.983e+04} - equation: C2H3OH + HO2 <=> CH2CHO + H2O2 # Reaction 321 rate-constant: {A: 9000.0, b: 2.5, Ea: 1.05e+04} - equation: C2H3OH + HO2 <=> CH3CHO + HO2 # Reaction 322 rate-constant: {A: 4.28e+07, b: 0.79, Ea: 7105.0} - equation: C2H3OH + HO2 => CH2OH + HCO + OH # Reaction 323 rate-constant: {A: 7350.0, b: 2.5, Ea: 1.0992e+04} - equation: C2H3OH + CH3 <=> CH2CHO + CH4 # Reaction 324 rate-constant: {A: 2.03e-08, b: 5.9, Ea: 1052.0} - equation: C2H3OH + CH3O2 <=> CH2CHO + CH3OOH # Reaction 325 rate-constant: {A: 3400.0, b: 2.5, Ea: 8922.0} - equation: C2H4O <=> CH3 + HCO # Reaction 326 rate-constant: {A: 1.9976e+13, b: 0.4, Ea: 6.188e+04} - equation: C2H4O <=> CH3CHO # Reaction 327 rate-constant: {A: 3.18e+12, b: -0.76, Ea: 4.642e+04} - equation: C2H4O <=> CH3CO + H # Reaction 328 rate-constant: {A: 2.43e+13, b: 0.25, Ea: 6.531e+04} - equation: C2H4O <=> CH4 + CO # Reaction 329 rate-constant: {A: 1.07e+13, b: 0.11, Ea: 6.378e+04} - equation: C2H4O + H <=> CH2CHO + H2 # Reaction 330 rate-constant: {A: 4.26e+13, b: 0.0, Ea: 9200.0} - equation: C2H4O + O <=> CH2CHO + OH # Reaction 331 rate-constant: {A: 1.89e+12, b: 0.0, Ea: 5250.0} - equation: C2H4O + O2 <=> CH2CHO + HO2 # Reaction 332 rate-constant: {A: 4.9e+05, b: 2.5, Ea: 5.226e+04} - equation: C2H4O + OH <=> CH2CHO + H2O # Reaction 333 rate-constant: {A: 6.62e+12, b: 0.0, Ea: 2900.0} - equation: C2H4O + HO2 <=> CH2CHO + H2O2 # Reaction 334 rate-constant: {A: 8.2e+04, b: 2.5, Ea: 2.035e+04} - equation: C2H4O + CH3 <=> CH2CHO + CH4 # Reaction 335 rate-constant: {A: 1.07e+12, b: 0.0, Ea: 1.182e+04} - equation: C2H4 + H (+ M) <=> C2H5 (+ M) # Reaction 336 type: falloff low-P-rate-constant: {A: 1.9169e+39, b: -6.64, Ea: 5769.0} high-P-rate-constant: {A: 9.0557e+08, b: 1.46, Ea: 1355.0} Troe: {A: 0.594, T3: 2722.0, T1: 165.8, T2: 7396.0} efficiencies: {AR: 0.5670256032158684, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H5 + H <=> C2H4 + H2 # Reaction 337 rate-constant: {A: 1.81e+12, b: 0.0, Ea: 0.0} - equation: C2H5 + O <=> CH2O + CH3 # Reaction 338 rate-constant: {A: 5.0647e+13, b: 0.0, Ea: 0.0} - equation: C2H5 + O <=> CH3CHO + H # Reaction 339 rate-constant: {A: 6.8347e+13, b: 0.0, Ea: 0.0} - equation: C2H5 + O <=> C2H4 + OH # Reaction 340 rate-constant: {A: 3.1936e+13, b: 0.0, Ea: 0.0} - equation: C2H5 + OH <=> C2H4 + H2O # Reaction 341 rate-constant: {A: 1.605e+13, b: 0.0, Ea: 0.0} - equation: C2H5 + OH <=> CH2OH + CH3 # Reaction 342 rate-constant: {A: 1.6977e+15, b: -0.61, Ea: -76.0} - equation: C2H5 + O2 <=> C2H4 + HO2 # Reaction 343 rate-constant: {A: 1.5359e+07, b: 1.09, Ea: -1975.0} - equation: C2H5 + HO2 <=> C2H4 + H2O2 # Reaction 344 rate-constant: {A: 3.01e+11, b: 0.0, Ea: 0.0} - equation: C2H5 + HO2 => CH2O + CH3 + OH # Reaction 345 rate-constant: {A: 3.1e+13, b: 0.0, Ea: 0.0} - equation: C2H5 + CH3 <=> C2H4 + CH4 # Reaction 346 rate-constant: {A: 9.0e+11, b: 0.0, Ea: 0.0} - equation: C2H5 + CH2O <=> C2H6 + HCO # Reaction 347 rate-constant: {A: 5500.0, b: 2.81, Ea: 5860.0} - equation: C2H5 + CH3OH <=> C2H6 + CH2OH # Reaction 348 rate-constant: {A: 32.0, b: 3.2, Ea: 7175.0} - equation: C2H5 + H (+ M) <=> C2H6 (+ M) # Reaction 349 type: falloff low-P-rate-constant: {A: 2.1198e+41, b: -7.08, Ea: 6685.0} high-P-rate-constant: {A: 5.5499e+17, b: -0.99, Ea: 1580.0} Troe: {A: 0.842, T3: 125.0, T1: 2219.0, T2: 6882.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H6 + H <=> C2H5 + H2 # Reaction 350 rate-constant: {A: 1.2441e+08, b: 1.9, Ea: 7530.0} - equation: C2H6 + O <=> C2H5 + OH # Reaction 351 rate-constant: {A: 1.5897e+05, b: 2.8, Ea: 5803.0} - equation: C2H6 + O2 <=> C2H5 + HO2 # Reaction 352 rate-constant: {A: 7.29e+05, b: 2.5, Ea: 4.916e+04} - equation: C2H6 + OH <=> C2H5 + H2O # Reaction 353 rate-constant: {A: 9.15e+06, b: 2.0, Ea: 994.0} - equation: C2H6 + HO2 <=> C2H5 + H2O2 # Reaction 354 rate-constant: {A: 1.1305e+05, b: 2.5, Ea: 1.685e+04} - equation: C2H6 + CH <=> C2H4 + CH3 # Reaction 355 rate-constant: {A: 1.08e+14, b: 0.0, Ea: -262.0} - equation: C2H6 + CH2(S) <=> C2H5 + CH3 # Reaction 356 rate-constant: {A: 3.3e+13, b: 0.0, Ea: -660.0} - equation: C2H6 + CH3 <=> C2H5 + CH4 # Reaction 357 rate-constant: {A: 0.51226, b: 4.0, Ea: 8287.0} - equation: CH3CHOH <=> CH3CHO + H # Reaction 358 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0000000000000002e-03 atm, A: 1.0273e+14, b: -1.61, Ea: 2.8844e+04} - {P: 0.9999999999999999 atm, A: 9.5619e+27, b: -5.19, Ea: 3.5577e+04} - {P: 99.99999999999986 atm, A: 6.2714e+27, b: -4.67, Ea: 3.7685e+04} - equation: CH3CHOH <=> C2H3OH + H # Reaction 359 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0000000000000002e-03 atm, A: 5.0905e+21, b: -3.23, Ea: 3.6572e+04} - {P: 0.9999999999999999 atm, A: 2.293e+28, b: -5.08, Ea: 3.938e+04} - {P: 99.99999999999986 atm, A: 1.3987e+30, b: -5.17, Ea: 4.1916e+04} - equation: CH3CHOH <=> CH2O + CH3 # Reaction 360 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0000000000000002e-03 atm, A: 5.92e+11, b: -1.04, Ea: 2.874e+04} - {P: 0.9999999999999999 atm, A: 1.14e+22, b: -3.59, Ea: 3.4663e+04} - {P: 99.99999999999986 atm, A: 4.36e+23, b: -3.55, Ea: 3.856e+04} - equation: CH3CHOH + H <=> CH3CHO + H2 # Reaction 361 rate-constant: {A: 4.3195e+13, b: 0.0, Ea: 0.0} - equation: CH3CHOH + H <=> CH2OH + CH3 # Reaction 362 rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} - equation: CH3CHOH + O <=> CH3CHO + OH # Reaction 363 rate-constant: {A: 1.9e+14, b: 0.0, Ea: 0.0} - equation: CH3CHOH + O2 <=> CH3CHO + HO2 # Reaction 364 rate-constant: {A: 5.6553e+17, b: -1.64, Ea: 839.0} - equation: CH3CHOH + OH <=> CH3CHO + H2O # Reaction 365 rate-constant: {A: 2.2699e+13, b: 0.0, Ea: 0.0} - equation: CH3CHOH + HO2 <=> CH3CHO + H2O2 # Reaction 366 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} - equation: CH3 + CH3CHOH <=> CH3CHO + CH4 # Reaction 367 rate-constant: {A: 2.0419e+13, b: 0.0, Ea: 0.0} - equation: C2H4 + OH <=> C2H4OH # Reaction 368 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.39e+35, b: -7.72, Ea: 4822.0} - {P: 0.9999999999999999 atm, A: 4.5e+35, b: -7.54, Ea: 6380.0} - {P: 9.999999999999991 atm, A: 6.9e+31, b: -6.1, Ea: 6293.0} - {P: 99.99999999999986 atm, A: 1.24e+24, b: -3.57, Ea: 4150.0} - equation: C2H4OH + H <=> C2H3OH + H2 # Reaction 369 rate-constant: {A: 4.734e+13, b: 0.0, Ea: 0.0} - equation: C2H4OH + H <=> CH2OH + CH3 # Reaction 370 rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} - equation: C2H4OH + O <=> C2H3OH + OH # Reaction 371 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} - equation: C2H4OH + O <=> CH2O + CH2OH # Reaction 372 rate-constant: {A: 4.42e+13, b: 0.0, Ea: 0.0} - equation: C2H4OH + O2 <=> C2H3OH + HO2 # Reaction 373 rate-constant: {A: 1.6814e+12, b: 0.0, Ea: 0.0} - equation: C2H4OH + OH <=> C2H3OH + H2O # Reaction 374 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} - equation: C2H4OH + HO2 <=> C2H3OH + H2O2 # Reaction 375 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 0.0} - equation: C2H4OH + HO2 => CH2O + CH2OH + OH # Reaction 376 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} - equation: C2H4OH + CH3 <=> C2H3OH + CH4 # Reaction 377 rate-constant: {A: 6.0e+11, b: 0.0, Ea: 0.0} - equation: C2H5OH (+ M) <=> C2H4 + H2O (+ M) # Reaction 378 type: falloff low-P-rate-constant: {A: 3.1003e+64, b: -13.22, Ea: 8.368e+04} high-P-rate-constant: {A: 4.2519e+20, b: -2.06, Ea: 6.947e+04} Troe: {A: -2.148, T3: 5844.999999999999, T1: 3.0300000000000004e+04, T2: 6583.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H5 + OH (+ M) <=> C2H5OH (+ M) # Reaction 379 type: falloff low-P-rate-constant: {A: 5.3e+59, b: -12.72, Ea: 1.524e+04} high-P-rate-constant: {A: 1.6e+15, b: -0.61, Ea: -76.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: CH2OH + CH3 (+ M) <=> C2H5OH (+ M) # Reaction 380 type: falloff low-P-rate-constant: {A: 8.1366e+60, b: -12.8, Ea: 1.714e+04} high-P-rate-constant: {A: 2.1198e+14, b: -0.19, Ea: 45.5} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H5OH + H <=> CH3CHOH + H2 # Reaction 381 rate-constant: {A: 8.207e+04, b: 2.68, Ea: 2915.0} - equation: C2H5OH + H <=> C2H4OH + H2 # Reaction 382 rate-constant: {A: 5.31e+04, b: 2.81, Ea: 7496.0} - equation: C2H5OH + H => CH2O + CH3 + H2 # Reaction 383 rate-constant: {A: 945.0, b: 3.14, Ea: 8702.0} - equation: C2H5OH + O <=> CH3CHOH + OH # Reaction 384 rate-constant: {A: 1.45e+05, b: 2.47, Ea: 876.0} - equation: C2H5OH + O <=> C2H4OH + OH # Reaction 385 rate-constant: {A: 970.0, b: 3.23, Ea: 4660.0} - equation: C2H5OH + O => CH2O + CH3 + OH # Reaction 386 rate-constant: {A: 1.46e-03, b: 4.73, Ea: 1727.0} - equation: C2H5OH + O2 <=> CH3CHOH + HO2 # Reaction 387 rate-constant: {A: 2.4e+05, b: 2.5, Ea: 4.29e+04} - equation: C2H5OH + O2 <=> C2H4OH + HO2 # Reaction 388 rate-constant: {A: 3.6e+05, b: 2.5, Ea: 4.95e+04} - equation: C2H5OH + OH <=> CH3CHOH + H2O # Reaction 389 rate-constant: {A: 6.37e+10, b: 0.49, Ea: -109.0} - equation: C2H5OH + OH <=> C2H4OH + H2O # Reaction 390 rate-constant: {A: 1.38e+11, b: 0.39, Ea: 434.0} - equation: C2H5OH + OH => CH2O + CH3 + H2O # Reaction 391 rate-constant: {A: 1.93e+10, b: 0.69, Ea: 1525.0} - equation: C2H5OH + HO2 <=> CH3CHOH + H2O2 # Reaction 392 rate-constant: {A: 8131.4, b: 2.55, Ea: 1.075e+04} - equation: C2H5OH + HO2 <=> C2H4OH + H2O2 # Reaction 393 rate-constant: {A: 1.23e+04, b: 2.55, Ea: 1.575e+04} - equation: C2H5OH + CH3 <=> CH3CHOH + CH4 # Reaction 394 rate-constant: {A: 19.9, b: 3.37, Ea: 7630.0} - equation: C2H5OH + CH3 <=> C2H4OH + CH4 # Reaction 395 rate-constant: {A: 330.0, b: 3.3, Ea: 1.229e+04} - equation: C2H5OH + CH3 => CH2O + CH4 + CH3 # Reaction 396 rate-constant: {A: 2.04, b: 3.57, Ea: 7720.0} - equation: C2H5 + O2 (+ M) <=> C2H5O2 (+ M) # Reaction 397 type: falloff low-P-rate-constant: {A: 8.49e+29, b: -4.29, Ea: 220.0} high-P-rate-constant: {A: 2.02e+10, b: 0.98, Ea: -64.0} Troe: {A: 0.897, T3: 0.0, T1: 601.0, T2: 1.0e+05} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H5O2 (+ M) <=> C2H4 + HO2 (+ M) # Reaction 398 type: falloff low-P-rate-constant: {A: 8.31e+21, b: -0.65, Ea: 2.289e+04} high-P-rate-constant: {A: 7.14e+04, b: 2.32, Ea: 2.796e+04} Troe: {A: 1.0, T3: 0.0, T1: 106.0, T2: 1.0e+05} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H5O2 + H => CH2O + CH3 + OH # Reaction 399 rate-constant: {A: 9.64e+13, b: 0.0, Ea: 0.0} - equation: C2H5O2 + O => CH2O + CH3 + O2 # Reaction 400 rate-constant: {A: 1.22e+13, b: 0.0, Ea: -445.0} - equation: C2H5O2 + OH => CH2O + CH3 + HO2 # Reaction 401 rate-constant: {A: 1.69e+14, b: 0.0, Ea: 0.0} - equation: C2H5O2 + O2 => CH2CHO + HO2 + OH # Reaction 402 rate-constant: {A: 2.4e+05, b: 2.5, Ea: 2.45e+04} - equation: C2H5O2 + HO2 <=> C2H5OOH + O2 # Reaction 403 rate-constant: {A: 4.5e+11, b: 0.0, Ea: -1391.0} - equation: C2H5O2 + CO => CH2O + CH3 + CO2 # Reaction 404 rate-constant: {A: 1.57e+05, b: 2.18, Ea: 1.794e+04} - equation: C2H5O2 + CH3 => CH2O + CH3O + CH3 # Reaction 405 rate-constant: {A: 5.06e+12, b: 0.0, Ea: -1411.0} - equation: C2H5O2 + CH4 <=> C2H5OOH + CH3 # Reaction 406 rate-constant: {A: 4.7e+04, b: 2.5, Ea: 2.1e+04} - equation: 2 C2H5O2 => 2 CH2O + 2 CH3 + O2 # Reaction 407 rate-constant: {A: 2.85e+11, b: -0.27, Ea: 408.0} - equation: C2H5O2 + CH3O2 => CH2O + CH3 + CH3O + O2 # Reaction 408 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} - equation: C2H5OOH (+ M) => CH2O + CH3 + OH (+ M) # Reaction 409 type: falloff low-P-rate-constant: {A: 2.42e+17, b: 0.0, Ea: 3.106e+04} high-P-rate-constant: {A: 3.41e+16, b: 0.0, Ea: 4.372e+04} Troe: {A: 0.4, T3: 50.0, T1: 9.0e+04, T2: 9.0e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H5OOH + H => CH3CHO + H2 + OH # Reaction 410 rate-constant: {A: 6.48e+10, b: 0.0, Ea: 1860.0} - equation: C2H5OOH + H <=> C2H5O2 + H2 # Reaction 411 rate-constant: {A: 4.32e+10, b: 0.0, Ea: 1860.0} - equation: C2H5OOH + H => CH2O + CH3 + H2O # Reaction 412 rate-constant: {A: 1.2e+10, b: 0.0, Ea: 1860.0} - equation: C2H5OOH + O => CH3CHO + 2 OH # Reaction 413 rate-constant: {A: 1.61e+13, b: 0.0, Ea: 4750.0} - equation: C2H5OOH + O <=> C2H5O2 + OH # Reaction 414 rate-constant: {A: 8.65e+12, b: 0.0, Ea: 4750.0} - equation: C2H5OOH + OH => CH3CHO + H2O + OH # Reaction 415 rate-constant: {A: 7.23e+11, b: 0.0, Ea: -258.0} - equation: C2H5OOH + OH <=> C2H5O2 + H2O # Reaction 416 rate-constant: {A: 1.08e+12, b: 0.0, Ea: -437.0} - equation: C2H5OOH + HO2 <=> C2H5O2 + H2O2 # Reaction 417 rate-constant: {A: 4.11e+04, b: 2.5, Ea: 1.0206e+04} - equation: C2H + CH3 <=> C3H3 + H # Reaction 418 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} - equation: C2H2 + CH2 <=> C3H3 + H # Reaction 419 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 6620.0} - equation: C2H2 + CH2(S) <=> C3H3 + H # Reaction 420 rate-constant: {A: 1.84e+14, b: -0.39, Ea: 0.0} - equation: C2H2 + HCCO <=> C3H3 + CO # Reaction 421 rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} - equation: C3H3 + O <=> C2H + CH2O # Reaction 422 rate-constant: {A: 1.39e+14, b: 0.0, Ea: 0.0} - equation: C3H3 + O2 <=> CH2CO + HCO # Reaction 423 rate-constant: {A: 1.7639e+05, b: 1.7, Ea: 1500.0} - equation: C3H3 + OH <=> C2H3 + HCO # Reaction 424 rate-constant: {A: 8.6349e+13, b: 0.0, Ea: 0.0} - equation: C3H3 + OH <=> C2H4 + CO # Reaction 425 rate-constant: {A: 2.515e+13, b: 0.0, Ea: 0.0} - equation: C3H3 + HO2 => C2H3 + CO + OH # Reaction 426 rate-constant: {A: 6.8278e+13, b: 0.0, Ea: 2734.0} - equation: C3H3 + HO2 <=> O2 + PC3H4 # Reaction 427 rate-constant: {A: 2.8467e+12, b: 0.0, Ea: 0.0} - equation: C3H3 + HO2 <=> AC3H4 + O2 # Reaction 428 rate-constant: {A: 1.4591e+12, b: 0.0, Ea: 0.0} - equation: C3H3 + HCO <=> AC3H4 + CO # Reaction 429 rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} - equation: C3H3 + HCO <=> CO + PC3H4 # Reaction 430 rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} - equation: C2H + C2H5 <=> C3H3 + CH3 # Reaction 431 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - equation: 2 C2H3 <=> C3H3 + CH3 # Reaction 432 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 8.46e+30, b: -5.35, Ea: 6330.0} - {P: 0.9999999999999999 atm, A: 9.41e+26, b: -4.14, Ea: 6640.0} - {P: 9.999999999999991 atm, A: 5.92e+19, b: -1.98, Ea: 6260.0} - {P: 50.00000000000001 atm, A: 6.03e+12, b: 0.1, Ea: 5640.0} - equation: C3H3 + H <=> AC3H4 # Reaction 433 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.039000000000000035 atm, A: 3.3407e+36, b: -7.41, Ea: 6337.0} - {P: 0.9999999999999999 atm, A: 3.114e+29, b: -5.0, Ea: 4711.0} - {P: 9.999999999999991 atm, A: 8.5241e+23, b: -3.2, Ea: 3255.0} - {P: 99.99999999999986 atm, A: 3.3111e+20, b: -2.05, Ea: 2405.0} - equation: C2H2 + CH3 <=> AC3H4 + H # Reaction 434 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 2.4e+09, b: 0.91, Ea: 2.07e+04} - {P: 0.9999999999999999 atm, A: 5.14e+09, b: 0.86, Ea: 2.2153e+04} - {P: 9.999999999999991 atm, A: 5.1e+11, b: 0.35, Ea: 2.5e+04} - {P: 99.99999999999986 atm, A: 7.3e+12, b: 0.11, Ea: 2.85e+04} - equation: C2H4 + CH <=> AC3H4 + H # Reaction 435 rate-constant: {A: 3.7222e+13, b: 0.0, Ea: 0.0} - equation: AC3H4 + H <=> C3H3 + H2 # Reaction 436 rate-constant: {A: 5841.4, b: 3.1, Ea: 5522.0} - equation: AC3H4 + O <=> C2H4 + CO # Reaction 437 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 1848.0} - equation: AC3H4 + O <=> C2H2 + CH2O # Reaction 438 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 1848.0} - equation: AC3H4 + O <=> C2H3 + HCO # Reaction 439 rate-constant: {A: 1.2e+12, b: 0.0, Ea: 1848.0} - equation: AC3H4 + OH <=> CH2CO + CH3 # Reaction 440 rate-constant: {A: 3.12e+12, b: 0.0, Ea: -397.0} - equation: AC3H4 + OH <=> C3H3 + H2O # Reaction 441 rate-constant: {A: 5.3e+06, b: 2.0, Ea: 2000.0} - equation: AC3H4 + HO2 => C2H4 + CO + OH # Reaction 442 rate-constant: {A: 7.6e+12, b: 0.0, Ea: 1.8e+04} - equation: AC3H4 + HO2 <=> C3H3 + H2O2 # Reaction 443 rate-constant: {A: 2.7e+04, b: 2.5, Ea: 1.234e+04} - equation: AC3H4 + CH3 <=> C3H3 + CH4 # Reaction 444 rate-constant: {A: 1501.0, b: 2.97, Ea: 7922.0} - equation: AC3H4 + C2H <=> C2H2 + C3H3 # Reaction 445 rate-constant: {A: 4.8e+06, b: 2.0, Ea: -440.0} - equation: AC3H4 + C2H3 <=> C2H4 + C3H3 # Reaction 446 rate-constant: {A: 4.8e+06, b: 2.18, Ea: 3100.0} - equation: AC3H4 + C3H5 <=> C3H3 + C3H6 # Reaction 447 rate-constant: {A: 2580.0, b: 3.06, Ea: 2.6383e+04} - equation: AC3H4 <=> PC3H4 # Reaction 448 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.039000000000000035 atm, A: 6.917e+53, b: -12.18, Ea: 8.4276e+04} - {P: 0.9999999999999999 atm, A: 8.9015e+39, b: -7.8, Ea: 7.8446e+04} - {P: 9.999999999999991 atm, A: 5.4946e+48, b: -10.0, Ea: 8.8685e+04} - {P: 99.99999999999986 atm, A: 1.0668e+41, b: -7.57, Ea: 8.572e+04} - equation: C3H3 + H <=> PC3H4 # Reaction 449 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.039000000000000035 atm, A: 3.7331e+36, b: -7.36, Ea: 6039.0} - {P: 0.9999999999999999 atm, A: 8.1656e+29, b: -5.06, Ea: 4861.0} - {P: 9.999999999999991 atm, A: 1.1004e+24, b: -3.15, Ea: 3261.0} - {P: 99.99999999999986 atm, A: 1.3369e+18, b: -1.25, Ea: 1492.0} - equation: C2H4 + CH <=> H + PC3H4 # Reaction 450 rate-constant: {A: 3.795e+13, b: 0.0, Ea: 0.0} - equation: H + PC3H4 <=> AC3H4 + H # Reaction 451 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 2.5054e+15, b: -0.26, Ea: 7600.0} - {P: 0.9999999999999999 atm, A: 6.8299e+17, b: -0.91, Ea: 1.0079e+04} - {P: 2.0 atm, A: 1.6339e+18, b: -1.0, Ea: 1.0756e+04} - {P: 4.999999999999996 atm, A: 2.1023e+18, b: -1.01, Ea: 1.1523e+04} - {P: 9.999999999999991 atm, A: 3.3768e+22, b: -2.18, Ea: 1.48e+04} - {P: 99.99999999999986 atm, A: 6.9715e+27, b: -3.58, Ea: 2.12e+04} - equation: H + PC3H4 <=> C3H3 + H2 # Reaction 452 rate-constant: {A: 1.2e+14, b: 0.0, Ea: 9817.0} - equation: C2H2 + CH3 <=> H + PC3H4 # Reaction 453 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 4.071e+06, b: 1.86, Ea: 1.16e+04} - {P: 0.9999999999999999 atm, A: 2.316e+09, b: 1.1, Ea: 1.3644e+04} - {P: 9.999999999999991 atm, A: 9.9514e+11, b: 0.39, Ea: 1.62e+04} - {P: 99.99999999999986 atm, A: 1.8998e+12, b: 0.37, Ea: 1.81e+04} - equation: O + PC3H4 <=> C3H3 + OH # Reaction 454 rate-constant: {A: 7.65e+08, b: 1.5, Ea: 8600.0} - equation: O + PC3H4 <=> CH3 + HCCO # Reaction 455 rate-constant: {A: 7.6766e+12, b: 0.0, Ea: 2250.0} - equation: O + PC3H4 <=> C2H4 + CO # Reaction 456 rate-constant: {A: 8.9547e+12, b: 0.0, Ea: 2250.0} - equation: OH + PC3H4 <=> C3H3 + H2O # Reaction 457 rate-constant: {A: 1.0e+06, b: 2.0, Ea: 100.0} - equation: OH + PC3H4 <=> CH2CO + CH3 # Reaction 458 rate-constant: {A: 1.56e+12, b: 0.0, Ea: -397.0} - equation: HO2 + PC3H4 => C2H4 + CO + OH # Reaction 459 rate-constant: {A: 1.5e+07, b: 1.6, Ea: 1.53e+04} - equation: HO2 + PC3H4 <=> C3H3 + H2O2 # Reaction 460 rate-constant: {A: 2.897e+04, b: 2.5, Ea: 1.234e+04} - equation: CH3 + PC3H4 <=> C3H3 + CH4 # Reaction 461 rate-constant: {A: 65.8, b: 3.24, Ea: 7761.0} - equation: C2H + PC3H4 <=> C2H2 + C3H3 # Reaction 462 rate-constant: {A: 3.6e+06, b: 2.0, Ea: -1192.0} - equation: C2H3 + PC3H4 <=> C2H4 + C3H3 # Reaction 463 rate-constant: {A: 3080.0, b: 2.72, Ea: 3142.0} - equation: C3H3 + PC3H4 <=> AC3H4 + C3H3 # Reaction 464 rate-constant: {A: 6.14e+06, b: 1.74, Ea: 1.045e+04} - equation: C3H5 + PC3H4 <=> C3H3 + C3H6 # Reaction 465 rate-constant: {A: 316.0, b: 3.22, Ea: 1.7402e+04} - equation: C3H3 + OH => C2H3CHO # Reaction 466 rate-constant: {A: 8.4844e+12, b: 0.0, Ea: 0.0} - equation: C2H3 + HCO <=> C2H3CHO # Reaction 467 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - equation: C2H3CHO + H => C2H3 + CO + H2 # Reaction 468 rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2405.0} - equation: C2H3CHO + H <=> C2H4 + HCO # Reaction 469 rate-constant: {A: 5.1883e+13, b: 0.0, Ea: 4135.0} - equation: C2H3CHO + O <=> CH2CHO + HCO # Reaction 470 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 2405.0} - equation: C2H3CHO + O => C2H3 + CO + OH # Reaction 471 rate-constant: {A: 2.9e+12, b: 0.0, Ea: 1880.0} - equation: C2H3CHO + OH => C2H3 + CO + H2O # Reaction 472 rate-constant: {A: 5.94e+06, b: 1.98, Ea: -1635.0} - equation: C2H3CHO + OH <=> C2H3OH + HCO # Reaction 473 rate-constant: {A: 1.6e+12, b: 0.0, Ea: -660.0} - equation: C2H3CHO + O2 => C2H3 + CO + HO2 # Reaction 474 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 4.07e+04} - equation: C2H3CHO + HO2 => C2H3 + CO + H2O2 # Reaction 475 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} - equation: C2H3CHO + HO2 => CH2CHO + HCO + OH # Reaction 476 rate-constant: {A: 1.05e+12, b: 0.0, Ea: 1.42e+04} - equation: C2H3CHO + CH3 => C2H3 + CH4 + CO # Reaction 477 rate-constant: {A: 2.9312e+06, b: 1.78, Ea: 5911.0} - equation: C2H3CHO + CH3O => C2H3 + CH3OH + CO # Reaction 478 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3300.0} - equation: C2H3CHO + CH3O2 => C2H3 + CH3OOH + CO # Reaction 479 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} - equation: C2H3CHO + C2H3 => C2H4 + CO + C2H3 # Reaction 480 rate-constant: {A: 1.74e+12, b: 0.0, Ea: 8440.0} - equation: C2H3CHO + C3H3 => C2H3 + CO + PC3H4 # Reaction 481 rate-constant: {A: 6.3e+07, b: 1.8, Ea: 1.82e+04} - equation: C2H3CHO + C3H5 => C2H3 + C3H6 + CO # Reaction 482 rate-constant: {A: 6.3e+07, b: 1.8, Ea: 1.82e+04} - equation: C2H2 + CH3 <=> C3H5 # Reaction 483 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 8.2e+53, b: -13.32, Ea: 3.32e+04} - {P: 0.9999999999999999 atm, A: 2.68e+53, b: -12.82, Ea: 3.573e+04} - {P: 9.999999999999991 atm, A: 4.4e+49, b: -11.4, Ea: 3.67e+04} - {P: 99.99999999999986 atm, A: 3.8e+44, b: -9.63, Ea: 3.76e+04} - equation: AC3H4 + H <=> C3H5 # Reaction 484 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.0509e+62, b: -14.67, Ea: 2.6e+04} - {P: 0.9999999999999999 atm, A: 1.6622e+59, b: -13.54, Ea: 2.6949e+04} - {P: 9.999999999999991 atm, A: 2.6246e+52, b: -11.3, Ea: 2.54e+04} - {P: 99.99999999999986 atm, A: 7.5456e+41, b: -8.06, Ea: 2.13e+04} - equation: H + PC3H4 <=> C3H5 # Reaction 485 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.1e+60, b: -14.56, Ea: 2.81e+04} - {P: 0.9999999999999999 atm, A: 4.91e+60, b: -14.37, Ea: 3.1644e+04} - {P: 9.999999999999991 atm, A: 2.2e+59, b: -13.61, Ea: 3.49e+04} - {P: 99.99999999999986 atm, A: 1.6e+55, b: -12.07, Ea: 3.75e+04} - equation: C2H3 + CH3 <=> C3H5 + H # Reaction 486 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.1139e+18, b: -1.34, Ea: 3677.0} - {P: 0.9999999999999999 atm, A: 6.4273e+13, b: -0.07, Ea: 3640.0} - {P: 9.999999999999991 atm, A: 3.1151e+06, b: 2.07, Ea: 2323.0} - {P: 99.99999999999986 atm, A: 3.9431e-03, b: 4.63, Ea: 129.0} - equation: C2H4 + CH2 <=> C3H5 + H # Reaction 487 rate-constant: {A: 3.8741e+13, b: 0.0, Ea: 6000.0} - equation: C2H4 + CH2(S) <=> C3H5 + H # Reaction 488 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.13e+18, b: -1.43, Ea: 1213.0} - {P: 0.9999999999999999 atm, A: 7.4e+16, b: -1.04, Ea: 2330.0} - {P: 9.999999999999991 atm, A: 2.0e+11, b: 0.63, Ea: 2000.0} - {P: 99.99999999999986 atm, A: 18.3, b: 3.55, Ea: -34.0} - equation: C2H3 + C2H5 <=> C3H5 + CH3 # Reaction 489 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.4549e+13, b: 0.0, Ea: 0.0} - {P: 0.9999999999999999 atm, A: 2.0389e+17, b: -1.15, Ea: 3370.0} - {P: 9.999999999999991 atm, A: 1.8796e+23, b: -2.75, Ea: 9420.0} - {P: 99.99999999999986 atm, A: 2.8672e+23, b: -2.67, Ea: 1.338e+04} - equation: C3H5 + H <=> AC3H4 + H2 # Reaction 490 rate-constant: {A: 1230.0, b: 3.04, Ea: 2582.0} - equation: C3H5 + O <=> C2H3CHO + H # Reaction 491 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} - equation: C3H5 + O2 <=> AC3H4 + HO2 # Reaction 492 rate-constant: {A: 2.06e+04, b: 2.19, Ea: 1.76e+04} - equation: C3H5 + O2 <=> CH2O + CH3CO # Reaction 493 rate-constant: {A: 3.08e+09, b: 0.37, Ea: 1.69e+04} - equation: C3H5 + O2 <=> C2H3CHO + OH # Reaction 494 rate-constant: {A: 1.27e+14, b: -0.61, Ea: 2.1815e+04} - equation: C3H5 + OH => C2H3CHO + 2 H # Reaction 495 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 5.3e+37, b: -6.71, Ea: 2.9306e+04} - {P: 0.9999999999999999 atm, A: 4.2e+32, b: -5.16, Ea: 3.0126e+04} - {P: 9.999999999999991 atm, A: 1.6e+20, b: -1.56, Ea: 2.633e+04} - {P: 99.99999999999986 atm, A: 1.38e+15, b: -0.06, Ea: 2.68e+04} - equation: C3H5 + OH <=> AC3H4 + H2O # Reaction 496 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} - equation: C3H5 + HO2 => C2H3CHO + H + OH # Reaction 497 rate-constant: {A: 5.4041e+13, b: 0.0, Ea: 2734.0} - equation: C3H5 + HCO <=> C3H6 + CO # Reaction 498 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} - equation: C3H5 + CH3 <=> AC3H4 + CH4 # Reaction 499 rate-constant: {A: 3.0e+12, b: -0.32, Ea: -131.0} - equation: C3H5 + CH3O2 => C2H3CHO + CH3O + H # Reaction 500 rate-constant: {A: 4.38e+13, b: 0.0, Ea: 2734.0} - equation: C2H3 + C3H5 <=> AC3H4 + C2H4 # Reaction 501 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} - equation: C2H5 + C3H5 <=> AC3H4 + C2H6 # Reaction 502 rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0} - equation: C2H5 + C3H5 <=> C2H4 + C3H6 # Reaction 503 rate-constant: {A: 2.59e+12, b: 0.0, Ea: 0.0} - equation: 2 AC3H4 <=> C3H3 + C3H5 # Reaction 504 rate-constant: {A: 5.0e+14, b: 0.0, Ea: 6.4747e+04} - equation: 2 C3H5 <=> AC3H4 + C3H6 # Reaction 505 rate-constant: {A: 8.43e+10, b: 0.0, Ea: -262.0} - equation: AC3H4 + H <=> CH3CCH2 # Reaction 506 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 9.2e+38, b: -8.65, Ea: 7000.0} - {P: 0.9999999999999999 atm, A: 9.46e+42, b: -9.43, Ea: 1.119e+04} - {P: 2.0 atm, A: 8.47e+43, b: -9.59, Ea: 1.2462e+04} - {P: 4.999999999999996 atm, A: 6.98e+44, b: -9.7, Ea: 1.4032e+04} - {P: 9.999999999999991 atm, A: 1.5e+45, b: -9.69, Ea: 1.51e+04} - {P: 99.99999999999986 atm, A: 1.8e+43, b: -8.78, Ea: 1.68e+04} - equation: H + PC3H4 <=> CH3CCH2 # Reaction 507 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 4.6e+44, b: -10.21, Ea: 1.02e+04} - {P: 0.9999999999999999 atm, A: 1.66e+47, b: -10.58, Ea: 1.369e+04} - {P: 2.0 atm, A: 5.04e+47, b: -10.61, Ea: 1.4707e+04} - {P: 4.999999999999996 atm, A: 9.62e+47, b: -10.55, Ea: 1.591e+04} - {P: 9.999999999999991 atm, A: 7.0e+47, b: -10.4, Ea: 1.66e+04} - {P: 99.99999999999986 atm, A: 3.2e+44, b: -9.11, Ea: 1.74e+04} - equation: CH3CCH2 <=> C3H5 # Reaction 508 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 7.094e+58, b: -15.4, Ea: 5.5856e+04} - {P: 0.9999999999999999 atm, A: 1.284e+56, b: -14.06, Ea: 5.6324e+04} - {P: 2.0 atm, A: 8.731e+54, b: -13.57, Ea: 5.6405e+04} - {P: 4.999999999999996 atm, A: 8.84e+52, b: -12.79, Ea: 5.6339e+04} - {P: 9.999999999999991 atm, A: 1.164e+51, b: -12.1, Ea: 5.6156e+04} - {P: 99.99999999999986 atm, A: 5.093e+42, b: -9.25, Ea: 5.4456e+04} - equation: CH3CCH2 + H <=> C3H5 + H # Reaction 509 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} - equation: CH3CCH2 + H <=> H2 + PC3H4 # Reaction 510 rate-constant: {A: 3.34e+12, b: 0.0, Ea: 0.0} - equation: CH3CCH2 + O <=> CH2CO + CH3 # Reaction 511 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} - equation: CH3CCH2 + OH <=> AC3H4 + H2O # Reaction 512 rate-constant: {A: 5.6787e+12, b: 0.0, Ea: 0.0} - equation: CH3CCH2 + OH <=> CH2CO + CH3 + H # Reaction 513 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} - equation: CH3CCH2 + O2 <=> CH2O + CH3CO # Reaction 514 rate-constant: {A: 9.03e+22, b: -3.21, Ea: 4295.9} - equation: CH3CCH2 + HO2 <=> CH2CO + CH3 + OH # Reaction 515 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} - equation: CH3CCH2 + HCO <=> C3H6 + CO # Reaction 516 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} - equation: CH3 + CH3CCH2 <=> H + IC4H7 # Reaction 517 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.010000000000000004 atm, A: 4.12e+29, b: -4.95, Ea: 8000.0} - {P: 0.010000000000000004 atm, A: 5.73e+15, b: -0.77, Ea: 1195.9} - {P: 0.10000000000000005 atm, A: 4.86e+30, b: -5.03, Ea: 1.13e+04} - {P: 0.10000000000000005 atm, A: 2.06e+13, b: -0.074, Ea: 1428.7} - {P: 0.9999999999999999 atm, A: 5.3e+29, b: -4.57, Ea: 1.44e+04} - {P: 0.9999999999999999 atm, A: 4.48e+10, b: 0.6, Ea: 1421.6} - {P: 9.999999999999991 atm, A: 1.32e+30, b: -4.54, Ea: 1.93e+04} - {P: 9.999999999999991 atm, A: 4.1e+06, b: 1.71, Ea: 1056.9} - {P: 99.99999999999986 atm, A: 5.16e+28, b: -4.03, Ea: 2.38e+04} - {P: 99.99999999999986 atm, A: 0.137, b: 3.91, Ea: -353.55} - equation: CH3 + CH3CCH2 <=> CH4 + PC3H4 # Reaction 518 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} - equation: C2H3 + CH3 (+ M) <=> C3H6 (+ M) # Reaction 519 type: falloff low-P-rate-constant: {A: 4.996e+58, b: -11.94, Ea: 9770.0} high-P-rate-constant: {A: 2.9251e+13, b: 0.0, Ea: 0.0} Troe: {A: 0.175, T3: 1341.0, T1: 6.0e+04, T2: 1.014e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C3H5 + H (+ M) <=> C3H6 (+ M) # Reaction 520 type: falloff low-P-rate-constant: {A: 1.2418e+60, b: -12.0, Ea: 5968.0} high-P-rate-constant: {A: 1.8673e+14, b: 0.0, Ea: 0.0} Troe: {A: 0.02, T3: 1097.0, T1: 1097.0, T2: 6860.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H4 + CH2(S) <=> C3H6 # Reaction 521 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 3.27e+44, b: -10.14, Ea: 7600.0} - {P: 0.9999999999999999 atm, A: 4.65e+39, b: -8.31, Ea: 6974.0} - {P: 9.999999999999991 atm, A: 7.43e+31, b: -5.74, Ea: 5160.0} - {P: 99.99999999999986 atm, A: 2.48e+24, b: -3.35, Ea: 3517.0} - equation: C2H4 + CH2(S) <=> C2H3 + CH3 # Reaction 522 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 5.3e+13, b: -0.09, Ea: 1123.0} - {P: 0.9999999999999999 atm, A: 1.5e+13, b: 0.12, Ea: 3000.0} - {P: 9.999999999999991 atm, A: 5.17e+09, b: 1.19, Ea: 3780.0} - {P: 99.99999999999986 atm, A: 4.5e+05, b: 2.43, Ea: 4790.0} - equation: C3H6 + H <=> C3H5 + H2 # Reaction 523 rate-constant: {A: 1.169e+06, b: 2.31, Ea: 4674.0} - equation: C3H6 + H <=> CH3CCH2 + H2 # Reaction 524 rate-constant: {A: 149.8, b: 3.381, Ea: 8909.5} - equation: C3H6 + H <=> C2H4 + CH3 # Reaction 525 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0000000000000002e-03 atm, A: 1.5347e+09, b: 1.35, Ea: 2542.0} - {P: 0.039000000000000035 atm, A: 7.8527e+10, b: 0.87, Ea: 3600.0} - {P: 0.9999999999999999 atm, A: 2.6608e+12, b: 0.47, Ea: 5431.0} - {P: 9.999999999999991 atm, A: 1.1859e+17, b: -0.79, Ea: 9750.0} - {P: 99.99999999999986 atm, A: 2.6508e+18, b: -1.09, Ea: 1.318e+04} - equation: C3H6 + O <=> C2H5 + HCO # Reaction 526 rate-constant: {A: 9.0e+05, b: 2.15, Ea: -795.0} - equation: C3H6 + O <=> CH2CHO + CH3 # Reaction 527 rate-constant: {A: 1.01e+06, b: 2.15, Ea: -795.0} - equation: C3H6 + O => C2H3CHO + 2 H # Reaction 528 rate-constant: {A: 1.66e+06, b: 2.15, Ea: -795.0} - equation: C3H6 + O <=> C3H5 + OH # Reaction 529 rate-constant: {A: 1.75e+11, b: 0.7, Ea: 5882.0} - equation: C3H6 + O <=> CH3CCH2 + OH # Reaction 530 rate-constant: {A: 6.0e+10, b: 0.7, Ea: 7630.0} - equation: C3H6 + O2 <=> C3H5 + HO2 # Reaction 531 rate-constant: {A: 5.5172e+29, b: -4.412, Ea: 5.4372e+04} - equation: C3H6 + OH <=> C3H5 + H2O # Reaction 532 rate-constant: {A: 1.9064e+06, b: 2.23, Ea: 1073.0} - equation: C3H6 + OH <=> CH3CCH2 + H2O # Reaction 533 rate-constant: {A: 3.449e+04, b: 2.535, Ea: 1502.5} - equation: C3H6 + HO2 <=> C3H5 + H2O2 # Reaction 534 rate-constant: {A: 2.7e+04, b: 2.5, Ea: 1.234e+04} - equation: C3H6 + HO2 <=> CH3CCH2 + H2O2 # Reaction 535 rate-constant: {A: 1.56e+04, b: 2.82, Ea: 2.4428e+04} - equation: C3H6 + HO2 => CH2CHO + CH3 + OH # Reaction 536 rate-constant: {A: 1.03e+12, b: 0.0, Ea: 1.42e+04} - equation: C3H6 + CH3 <=> C3H5 + CH4 # Reaction 537 rate-constant: {A: 49.61, b: 3.27, Ea: 7152.0} - equation: C3H6 + CH3 <=> CH3CCH2 + CH4 # Reaction 538 rate-constant: {A: 0.84, b: 3.5, Ea: 1.166e+04} - equation: C3H6 + CH3O2 <=> C3H5 + CH3OOH # Reaction 539 rate-constant: {A: 19.4, b: 3.64, Ea: 1.71e+04} - equation: C2H5 + C3H6 <=> C2H6 + C3H5 # Reaction 540 rate-constant: {A: 16.9, b: 3.38, Ea: 7598.0} - equation: C2H5O2 + C3H6 <=> C2H5OOH + C3H5 # Reaction 541 rate-constant: {A: 19.4, b: 3.64, Ea: 1.71e+04} - equation: C3H5 + OH <=> C3H5OH # Reaction 542 rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} - equation: C3H5OH + H => C2H3CHO + H2 + H # Reaction 543 rate-constant: {A: 4.27e+13, b: 0.0, Ea: 8283.0} - equation: C3H5OH + H <=> C2H4 + CH2OH # Reaction 544 rate-constant: {A: 4.8e+13, b: 0.0, Ea: 4135.0} - equation: C3H5OH + O <=> CH2CHO + CH2OH # Reaction 545 rate-constant: {A: 1.01e+06, b: 2.15, Ea: -795.0} - equation: C3H5OH + O => C2H3CHO + H + OH # Reaction 546 rate-constant: {A: 3.49e+11, b: 0.7, Ea: 5884.0} - equation: C3H5OH + O2 => C2H3CHO + H + HO2 # Reaction 547 rate-constant: {A: 7200.0, b: 2.5, Ea: 3.573e+04} - equation: C3H5OH + OH => C2H3CHO + H + H2O # Reaction 548 rate-constant: {A: 1.29e+06, b: 2.23, Ea: 1073.0} - equation: C3H5OH + HO2 => C2H3CHO + H + H2O2 # Reaction 549 rate-constant: {A: 1.8e+04, b: 2.5, Ea: 1.234e+04} - equation: C3H5OH + HO2 => CH2CHO + CH2OH + OH # Reaction 550 rate-constant: {A: 1.05e+12, b: 0.0, Ea: 1.42e+04} - equation: C3H5OH + CH3 => C2H3CHO + CH4 + H # Reaction 551 rate-constant: {A: 2.4e+11, b: 0.0, Ea: 8030.0} - equation: C3H6 + H <=> IC3H7 # Reaction 552 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0000000000000002e-03 atm, A: 1.1188e+38, b: -8.8, Ea: 6113.0} - {P: 0.039000000000000035 atm, A: 1.1577e+40, b: -8.93, Ea: 8340.0} - {P: 0.9999999999999999 atm, A: 6.6931e+37, b: -7.85, Ea: 8914.0} - {P: 9.999999999999991 atm, A: 2.1792e+34, b: -6.55, Ea: 8600.0} - {P: 99.99999999999986 atm, A: 2.1889e+29, b: -4.84, Ea: 7580.0} - equation: H + IC3H7 <=> C3H6 + H2 # Reaction 553 rate-constant: {A: 3.61e+12, b: 0.0, Ea: 0.0} - equation: H + IC3H7 <=> C2H5 + CH3 # Reaction 554 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 4.51e+29, b: -4.49, Ea: 1.3643e+04} - {P: 0.9999999999999999 atm, A: 1.4e+28, b: -3.94, Ea: 1.5916e+04} - {P: 9.999999999999991 atm, A: 4.0e+24, b: -2.83, Ea: 1.7542e+04} - {P: 99.99999999999986 atm, A: 2.1e-05, b: 5.6, Ea: 3590.0} - equation: IC3H7 + O <=> CH3COCH3 + H # Reaction 555 rate-constant: {A: 4.82e+13, b: 0.0, Ea: 0.0} - equation: IC3H7 + O <=> CH3 + CH3CHO # Reaction 556 rate-constant: {A: 4.82e+13, b: 0.0, Ea: 0.0} - equation: IC3H7 + O2 <=> C3H6 + HO2 # Reaction 557 rate-constant: {A: 3.1817e+10, b: 0.0, Ea: -2146.0} - equation: IC3H7 + OH <=> C3H6 + H2O # Reaction 558 rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} - equation: HO2 + IC3H7 => CH3 + CH3CHO + OH # Reaction 559 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} - equation: CH3 + IC3H7 <=> C3H6 + CH4 # Reaction 560 rate-constant: {A: 9.41e+10, b: 0.68, Ea: 0.0} - equation: CH3O2 + IC3H7 => CH3 + CH3CHO + CH3O # Reaction 561 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} - equation: C3H6 + IC3H7 <=> C3H5 + C3H8 # Reaction 562 rate-constant: {A: 1.95, b: 3.54, Ea: 6030.0} - equation: C2H4 + CH3 <=> NC3H7 # Reaction 563 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0000000000000002e-03 atm, A: 2.4428e+44, b: -11.23, Ea: 1.512e+04} - {P: 0.039000000000000035 atm, A: 8.5906e+39, b: -9.88, Ea: 1.3165e+04} - {P: 0.9999999999999999 atm, A: 2.2674e+37, b: -8.17, Ea: 1.5605e+04} - {P: 9.999999999999991 atm, A: 5.5167e+30, b: -5.91, Ea: 1.422e+04} - {P: 99.99999999999986 atm, A: 3.9739e+22, b: -3.28, Ea: 1.21e+04} - equation: C3H6 + H <=> NC3H7 # Reaction 564 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0000000000000002e-03 atm, A: 2.6e+27, b: -6.16, Ea: 4230.0} - {P: 0.039000000000000035 atm, A: 8.64e+32, b: -7.22, Ea: 6374.0} - {P: 0.9999999999999999 atm, A: 1.69e+37, b: -7.99, Ea: 9280.0} - {P: 9.999999999999991 atm, A: 7.68e+31, b: -6.03, Ea: 8700.0} - {P: 99.99999999999986 atm, A: 5.48e+22, b: -2.95, Ea: 6300.0} - equation: H + NC3H7 <=> C3H6 + H2 # Reaction 565 rate-constant: {A: 1.81e+12, b: 0.0, Ea: 0.0} - equation: H + NC3H7 <=> C2H5 + CH3 # Reaction 566 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.39e+27, b: -3.79, Ea: 1.0895e+04} - {P: 0.9999999999999999 atm, A: 3.7e+24, b: -2.92, Ea: 1.2505e+04} - {P: 9.999999999999991 atm, A: 3.1e+27, b: -3.59, Ea: 1.9059e+04} - {P: 99.99999999999986 atm, A: 1.2e-10, b: 7.19, Ea: 0.0} - equation: NC3H7 + O <=> C2H5CHO + H # Reaction 567 rate-constant: {A: 8.26e+13, b: 0.0, Ea: 0.0} - equation: NC3H7 + O <=> C2H5 + CH2O # Reaction 568 rate-constant: {A: 1.38e+13, b: 0.0, Ea: 0.0} - equation: NC3H7 + O2 <=> C3H6 + HO2 # Reaction 569 rate-constant: {A: 3.61e+10, b: 0.0, Ea: 0.0} - equation: NC3H7 + OH <=> C3H6 + H2O # Reaction 570 rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} - equation: HO2 + NC3H7 => C2H5 + CH2O + OH # Reaction 571 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} - equation: CH3 + NC3H7 <=> C3H6 + CH4 # Reaction 572 rate-constant: {A: 1.15e+13, b: -0.32, Ea: 0.0} - equation: CH3O2 + NC3H7 => C2H5 + CH2O + CH3O # Reaction 573 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} - equation: C3H6 + NC3H7 <=> C3H5 + C3H8 # Reaction 574 rate-constant: {A: 5.84, b: 3.38, Ea: 7598.0} - equation: CH3COCH3 <=> CH3 + CH3CO # Reaction 575 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.9968e+58, b: -12.8, Ea: 1.0003e+05} - {P: 0.9999999999999999 atm, A: 1.276e+42, b: -7.66, Ea: 9.4661e+04} - {P: 9.999999999999991 atm, A: 2.1039e+33, b: -4.99, Ea: 9.0916e+04} - {P: 99.99999999999986 atm, A: 9.1559e+28, b: -3.67, Ea: 8.9023e+04} - equation: CH3COCH3 + H => CH3 + CH3CHO # Reaction 576 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 7270.0} - equation: CH3COCH3 + H <=> CH3COCH2 + H2 # Reaction 577 rate-constant: {A: 1.0907e+06, b: 2.43, Ea: 5160.0} - equation: CH3COCH3 + O <=> CH3COCH2 + OH # Reaction 578 rate-constant: {A: 5.13e+11, b: 0.21, Ea: 4890.0} - equation: CH3COCH2 + O2 => CH2CO + CH2O + OH # Reaction 579 rate-constant: {A: 1.4153e+11, b: 0.0, Ea: -1100.0} - equation: CH3COCH3 + O2 <=> CH3COCH2 + HO2 # Reaction 580 rate-constant: {A: 9.2514e+05, b: 2.5, Ea: 4.33e+04} - equation: CH3COCH3 + OH <=> CH3COCH2 + H2O # Reaction 581 rate-constant: {A: 2.95e+13, b: 0.0, Ea: 4565.0} - equation: CH3COCH3 + HO2 <=> CH3COCH2 + H2O2 # Reaction 582 rate-constant: {A: 1.3576e+05, b: 2.5, Ea: 1.157e+04} - equation: CH3 + CH3COCH3 <=> CH3COCH2 + CH4 # Reaction 583 rate-constant: {A: 3.47e+11, b: 0.0, Ea: 9678.0} - equation: CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH # Reaction 584 rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6460.0} - equation: CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3OOH # Reaction 585 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} - equation: CH2CO + CH3 (+ M) <=> CH3COCH2 (+ M) # Reaction 586 type: falloff low-P-rate-constant: {A: 2.3706e+45, b: -8.84, Ea: 1.285e+04} high-P-rate-constant: {A: 1.2917e+04, b: 2.48, Ea: 6130.0} Troe: {A: 0.4, T3: 50.0, T1: 9.0e+04, T2: 9.0e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: CH3COCH2 + H <=> CH3 + CH3CO # Reaction 587 rate-constant: {A: 4.54e+14, b: 0.0, Ea: 716.0} - equation: C2H3 + CH3COCH3 <=> C2H4 + CH3COCH2 # Reaction 588 rate-constant: {A: 601.0, b: 3.3, Ea: 1.05e+04} - equation: C2H5 + CH3COCH3 <=> C2H6 + CH3COCH2 # Reaction 589 rate-constant: {A: 0.9, b: 3.65, Ea: 9141.0} - equation: C3H3 + CH3COCH3 <=> CH3COCH2 + PC3H4 # Reaction 590 rate-constant: {A: 235.0, b: 3.3, Ea: 1.99e+04} - equation: C3H5 + CH3COCH3 <=> C3H6 + CH3COCH2 # Reaction 591 rate-constant: {A: 235.0, b: 3.3, Ea: 1.99e+04} - equation: C2H5 + HCO <=> C2H5CHO # Reaction 592 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - equation: CH2CHO + CH3 <=> C2H5CHO # Reaction 593 rate-constant: {A: 4.9e+14, b: -0.5, Ea: 0.0} - equation: C2H5CHO + H => C2H5 + CH2O # Reaction 594 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 6260.0} - equation: C2H5CHO + H => C2H5 + CO + H2 # Reaction 595 rate-constant: {A: 4.1e+09, b: 1.16, Ea: 2405.0} - equation: C2H5CHO + O => C2H5 + CO + OH # Reaction 596 rate-constant: {A: 7.8e+12, b: 0.0, Ea: 1730.0} - equation: C2H5CHO + O2 => C2H5 + CO + HO2 # Reaction 597 rate-constant: {A: 9.4359e+12, b: 0.0, Ea: 4.07e+04} - equation: C2H5CHO + OH => C2H5 + CO + H2O # Reaction 598 rate-constant: {A: 5.94e+06, b: 1.98, Ea: -1635.0} - equation: C2H5CHO + HO2 => C2H5 + CO + H2O2 # Reaction 599 rate-constant: {A: 1.01e+12, b: 0.0, Ea: 1.192e+04} - equation: C2H5CHO + CH3 => C2H5 + CH4 + CO # Reaction 600 rate-constant: {A: 2.61e+06, b: 1.78, Ea: 5911.0} - equation: C2H5CHO + CH3O => C2H5 + CH3OH + CO # Reaction 601 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3300.0} - equation: C2H5CHO + CH3O2 => C2H5 + CH3OOH + CO # Reaction 602 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} - equation: C2H3 + C2H5CHO => C2H4 + C2H5 + CO # Reaction 603 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} - equation: C2H5CHO + C2H5 => C2H6 + CO + C2H5 # Reaction 604 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 8000.0} - equation: C2H5CHO + C2H5O2 => C2H5 + C2H5OOH + CO # Reaction 605 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} - equation: C2H5CHO + C3H3 => C2H5 + CO + PC3H4 # Reaction 606 rate-constant: {A: 6.3e+07, b: 1.8, Ea: 1.82e+04} - equation: C2H5CHO + C3H5 => C2H5 + C3H6 + CO # Reaction 607 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} - equation: C2H5CHO + NC3H7 => C2H5 + C3H8 + CO # Reaction 608 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} - equation: C2H5CHO + IC3H7 => C2H5 + C3H8 + CO # Reaction 609 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} - equation: C3H8 (+ M) <=> C2H5 + CH3 (+ M) # Reaction 610 type: falloff low-P-rate-constant: {A: 6.5284e+74, b: -15.74, Ea: 9.871e+04} high-P-rate-constant: {A: 1.4932e+37, b: -5.84, Ea: 9.738e+04} Troe: {A: 0.31, T3: 50.0, T1: 3000.0, T2: 9000.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: H + NC3H7 <=> C3H8 # Reaction 611 rate-constant: {A: 8.1363e+13, b: 0.0, Ea: 0.0} - equation: H + IC3H7 <=> C3H8 # Reaction 612 rate-constant: {A: 8.4179e+13, b: 0.0, Ea: 0.0} - equation: C3H8 + H <=> H2 + IC3H7 # Reaction 613 rate-constant: {A: 9.6934e+05, b: 2.4, Ea: 4471.0} - equation: C3H8 + H <=> H2 + NC3H7 # Reaction 614 rate-constant: {A: 1.0905e+06, b: 2.54, Ea: 6757.0} - equation: C3H8 + O <=> IC3H7 + OH # Reaction 615 rate-constant: {A: 5.49e+05, b: 2.5, Ea: 3140.0} - equation: C3H8 + O <=> NC3H7 + OH # Reaction 616 rate-constant: {A: 3.71e+06, b: 2.4, Ea: 5505.0} - equation: C3H8 + O2 <=> HO2 + IC3H7 # Reaction 617 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.964e+04} - equation: C3H8 + O2 <=> HO2 + NC3H7 # Reaction 618 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 5.229e+04} - equation: C3H8 + OH <=> H2O + NC3H7 # Reaction 619 rate-constant: {A: 3.16e+07, b: 1.8, Ea: 934.0} - equation: C3H8 + OH <=> H2O + IC3H7 # Reaction 620 rate-constant: {A: 6.3801e+06, b: 1.9, Ea: -159.0} - equation: C3H8 + HO2 <=> H2O2 + IC3H7 # Reaction 621 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} - equation: C3H8 + HO2 <=> H2O2 + NC3H7 # Reaction 622 rate-constant: {A: 40.8, b: 3.59, Ea: 1.716e+04} - equation: C3H8 + CH3 <=> CH4 + IC3H7 # Reaction 623 rate-constant: {A: 6.4e+04, b: 2.17, Ea: 7520.0} - equation: C3H8 + CH3 <=> CH4 + NC3H7 # Reaction 624 rate-constant: {A: 0.904, b: 3.65, Ea: 7154.0} - equation: C3H8 + CH3O <=> CH3OH + NC3H7 # Reaction 625 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} - equation: C3H8 + CH3O <=> CH3OH + IC3H7 # Reaction 626 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} - equation: C3H8 + CH3O2 <=> CH3OOH + NC3H7 # Reaction 627 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} - equation: C3H8 + CH3O2 <=> CH3OOH + IC3H7 # Reaction 628 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} - equation: C2H3 + C3H8 <=> C2H4 + IC3H7 # Reaction 629 rate-constant: {A: 244.0, b: 3.03, Ea: 4644.0} - equation: C2H3 + C3H8 <=> C2H4 + NC3H7 # Reaction 630 rate-constant: {A: 731.0, b: 3.03, Ea: 6144.0} - equation: C2H5 + C3H8 <=> C2H6 + IC3H7 # Reaction 631 rate-constant: {A: 284.0, b: 3.04, Ea: 1.0066e+04} - equation: C2H5 + C3H8 <=> C2H6 + NC3H7 # Reaction 632 rate-constant: {A: 158.0, b: 3.18, Ea: 1.2307e+04} - equation: C2H5O2 + C3H8 <=> C2H5OOH + NC3H7 # Reaction 633 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} - equation: C2H5O2 + C3H8 <=> C2H5OOH + IC3H7 # Reaction 634 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} - equation: C3H8 + IC3H7 <=> C3H8 + NC3H7 # Reaction 635 rate-constant: {A: 3.16e+10, b: 0.0, Ea: 1.29e+04} - equation: NC3H7OOH (+ M) => C2H5 + CH2O + OH (+ M) # Reaction 636 type: falloff low-P-rate-constant: {A: 8.73e+67, b: -14.68, Ea: 5.225e+04} high-P-rate-constant: {A: 3.41e+16, b: 0.0, Ea: 4.041e+04} Troe: {A: 0.4, T3: 50.0, T1: 9.0e+04, T2: 9.0e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: NC3H7OOH + O <=> NC3H7O2 + OH # Reaction 637 rate-constant: {A: 8.65e+12, b: 0.0, Ea: 4750.0} - equation: NC3H7OOH + O => C2H5CHO + 2 OH # Reaction 638 rate-constant: {A: 1.61e+13, b: 0.0, Ea: 4750.0} - equation: NC3H7OOH + OH <=> H2O + NC3H7O2 # Reaction 639 rate-constant: {A: 1.08e+12, b: 0.0, Ea: -437.0} - equation: NC3H7OOH + OH => C2H5CHO + H2O + OH # Reaction 640 rate-constant: {A: 7.23e+11, b: 0.0, Ea: -258.0} - equation: IC3H7OOH (+ M) => CH3 + CH3CHO + OH (+ M) # Reaction 641 type: falloff low-P-rate-constant: {A: 2.68e+68, b: -14.75, Ea: 5.42e+04} high-P-rate-constant: {A: 3.41e+16, b: 0.0, Ea: 4.231e+04} Troe: {A: 0.4, T3: 50.0, T1: 9.0e+04, T2: 9.0e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: IC3H7OOH + O <=> IC3H7O2 + OH # Reaction 642 rate-constant: {A: 8.65e+12, b: 0.0, Ea: 4750.0} - equation: IC3H7OOH + O => CH3COCH3 + 2 OH # Reaction 643 rate-constant: {A: 1.61e+13, b: 0.0, Ea: 4750.0} - equation: IC3H7OOH + OH <=> H2O + IC3H7O2 # Reaction 644 rate-constant: {A: 1.08e+12, b: 0.0, Ea: -437.0} - equation: IC3H7OOH + OH => CH3COCH3 + H2O + OH # Reaction 645 rate-constant: {A: 7.23e+11, b: 0.0, Ea: -258.0} - equation: NC3H7 + O2 <=> NC3H7O2 # Reaction 646 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.03999999999999999 atm, A: 6.9e+62, b: -16.57, Ea: 1.281e+04} - {P: 0.9999999999999999 atm, A: 6.6e+52, b: -13.07, Ea: 1.103e+04} - {P: 9.999999999999991 atm, A: 3.72e+42, b: -9.67, Ea: 8523.0} - {P: 99.99999999999986 atm, A: 1.47e+28, b: -5.13, Ea: 4090.0} - equation: NC3H7O2 => C2H4 + CH2O + OH # Reaction 647 rate-constant: {A: 6.0e+11, b: 0.0, Ea: 2.685e+04} duplicate: true - equation: NC3H7O2 => C2H4 + CH2O + OH # Reaction 648 rate-constant: {A: 1.12e+11, b: 0.0, Ea: 2.44e+04} duplicate: true - equation: H + NC3H7O2 => C2H5 + CH2O + OH # Reaction 649 rate-constant: {A: 9.64e+13, b: 0.0, Ea: 0.0} - equation: H2 + NC3H7O2 <=> H + NC3H7OOH # Reaction 650 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 2.603e+04} - equation: NC3H7O2 + O => C2H5 + CH2O + O2 # Reaction 651 rate-constant: {A: 1.22e+13, b: 0.0, Ea: -445.0} - equation: NC3H7O2 + OH => C2H5 + CH2O + HO2 # Reaction 652 rate-constant: {A: 1.69e+14, b: 0.0, Ea: 0.0} - equation: HO2 + NC3H7O2 <=> NC3H7OOH + O2 # Reaction 653 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} - equation: CH2O + NC3H7O2 <=> HCO + NC3H7OOH # Reaction 654 rate-constant: {A: 5.6e+12, b: 0.0, Ea: 1.36e+04} - equation: CH3 + NC3H7O2 => C2H5 + CH2O + CH3O # Reaction 655 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} - equation: CH3O2 + NC3H7O2 => C2H5 + CH2O + CH3O + O2 # Reaction 656 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} - equation: CH4 + NC3H7O2 <=> CH3 + NC3H7OOH # Reaction 657 rate-constant: {A: 1.12e+13, b: 0.0, Ea: 2.464e+04} - equation: C2H4 + NC3H7O2 <=> C2H3 + NC3H7OOH # Reaction 658 rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.043e+04} - equation: C2H5 + NC3H7O2 => C2H5 + 2 CH2O + CH3 # Reaction 659 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} - equation: C2H5O2 + NC3H7O2 => C2H5 + 2 CH2O + CH3 + O2 # Reaction 660 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} - equation: C2H6 + NC3H7O2 <=> C2H5 + NC3H7OOH # Reaction 661 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} - equation: C3H5 + NC3H7O2 => C2H3CHO + C2H5 + CH2O + H # Reaction 662 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} - equation: C3H6 + NC3H7O2 <=> C3H5 + NC3H7OOH # Reaction 663 rate-constant: {A: 3.24e+11, b: 0.0, Ea: 1.49e+04} - equation: IC3H7 + NC3H7O2 => C2H5 + CH2O + CH3 + CH3CHO # Reaction 664 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} - equation: NC3H7 + NC3H7O2 => 2 C2H5 + 2 CH2O # Reaction 665 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} - equation: 2 NC3H7O2 => 2 C2H5 + 2 CH2O + O2 # Reaction 666 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} - equation: C3H8 + NC3H7O2 <=> NC3H7 + NC3H7OOH # Reaction 667 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} - equation: C3H8 + NC3H7O2 <=> IC3H7 + NC3H7OOH # Reaction 668 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.7e+04} - equation: IC3H7 + O2 <=> IC3H7O2 # Reaction 669 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.03999999999999999 atm, A: 2.76e+67, b: -18.17, Ea: 1.2907e+04} - {P: 0.9999999999999999 atm, A: 1.22e+63, b: -16.33, Ea: 1.3114e+04} - {P: 9.999999999999991 atm, A: 2.33e+56, b: -13.97, Ea: 1.194e+04} - {P: 99.99999999999986 atm, A: 5.73e+44, b: -10.21, Ea: 8750.0} - equation: IC3H7O2 => CH2CHO + CH3 + OH # Reaction 670 rate-constant: {A: 1.6566e+12, b: 0.0, Ea: 2.94e+04} - equation: H + IC3H7O2 => CH3 + CH3CHO + OH # Reaction 671 rate-constant: {A: 9.64e+13, b: 0.0, Ea: 0.0} - equation: H2 + IC3H7O2 <=> H + IC3H7OOH # Reaction 672 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 2.603e+04} - equation: IC3H7O2 + O => CH3 + CH3CHO + O2 # Reaction 673 rate-constant: {A: 1.22e+13, b: 0.0, Ea: -445.0} - equation: IC3H7O2 + OH => CH3 + CH3CHO + HO2 # Reaction 674 rate-constant: {A: 1.69e+14, b: 0.0, Ea: 0.0} - equation: HO2 + IC3H7O2 <=> IC3H7OOH + O2 # Reaction 675 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} - equation: IC3H7O2 + CH3 => CH3CHO + CH3O + CH3 # Reaction 676 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} - equation: CH4 + IC3H7O2 <=> CH3 + IC3H7OOH # Reaction 677 rate-constant: {A: 1.12e+13, b: 0.0, Ea: 2.464e+04} - equation: CH3O2 + IC3H7O2 => CH3 + CH3CHO + CH3O + O2 # Reaction 678 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} - equation: C2H4 + IC3H7O2 <=> C2H3 + IC3H7OOH # Reaction 679 rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.043e+04} - equation: C2H5O2 + IC3H7O2 => CH2O + 2 CH3 + CH3CHO + O2 # Reaction 680 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} - equation: C2H6 + IC3H7O2 <=> C2H5 + IC3H7OOH # Reaction 681 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} - equation: C3H5 + IC3H7O2 => C2H3CHO + CH3 + CH3CHO + H # Reaction 682 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} - equation: C3H6 + IC3H7O2 <=> C3H5 + IC3H7OOH # Reaction 683 rate-constant: {A: 3.24e+11, b: 0.0, Ea: 1.49e+04} - equation: IC3H7 + IC3H7O2 => 2 CH3 + 2 CH3CHO # Reaction 684 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} - equation: IC3H7O2 + NC3H7 => C2H5 + CH2O + CH3 + CH3CHO # Reaction 685 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} - equation: IC3H7O2 + NC3H7O2 => C2H5 + CH2O + CH3 + CH3CHO + O2 # Reaction 686 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} - equation: 2 IC3H7O2 => 2 CH3 + 2 CH3CHO + O2 # Reaction 687 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} - equation: C3H8 + IC3H7O2 <=> IC3H7OOH + NC3H7 # Reaction 688 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} - equation: C3H8 + IC3H7O2 <=> IC3H7 + IC3H7OOH # Reaction 689 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.7e+04} - equation: C2H + C2H2 <=> C4H2 + H # Reaction 690 rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} - equation: C4H2 + O <=> H2C4O # Reaction 691 rate-constant: {A: 4.1325e+13, b: 0.0, Ea: 1967.0} - equation: C4H2 + OH <=> H + H2C4O # Reaction 692 rate-constant: {A: 6.6e+12, b: 0.0, Ea: -410.0} - equation: C4H2 + HO2 <=> H2C4O + OH # Reaction 693 rate-constant: {A: 6.0e+07, b: 1.6, Ea: 1.53e+04} - equation: H + H2C4O <=> C2H2 + HCCO # Reaction 694 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3000.0} - equation: H2C4O + O <=> 2 HCCO # Reaction 695 rate-constant: {A: 2.25e+13, b: 0.0, Ea: 1967.0} - equation: H2C4O + OH <=> CH2CO + HCCO # Reaction 696 rate-constant: {A: 1.0e+07, b: 2.0, Ea: 2000.0} - equation: H2C4O + HO2 => 2 HCCO + OH # Reaction 697 rate-constant: {A: 3.0e+07, b: 1.6, Ea: 1.53e+04} - equation: CH3 + H2C4O <=> HCCO + PC3H4 # Reaction 698 rate-constant: {A: 4.5e+06, b: 1.86, Ea: 1.16e+04} - equation: C2H + C2H2 (+ M) <=> NC4H3 (+ M) # Reaction 699 type: falloff low-P-rate-constant: {A: 1.24e+31, b: -4.72, Ea: 1871.0} high-P-rate-constant: {A: 8.3e+10, b: 0.9, Ea: -363.0} Troe: {A: 1.0, T3: 100.0, T1: 5613.0, T2: 1.339e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C4H2 + H <=> NC4H3 # Reaction 700 rate-constant: {A: 1.1e+42, b: -8.72, Ea: 1.53e+04} - equation: H + NC4H3 <=> H + IC4H3 # Reaction 701 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 2.47e+17, b: -0.77, Ea: 3820.0} - {P: 0.9999999999999999 atm, A: 1.27e+18, b: -0.91, Ea: 5650.0} - {P: 9.999999999999991 atm, A: 7.28e+13, b: 0.41, Ea: 5660.0} - {P: 99.99999999999986 atm, A: 8.92e+23, b: -2.42, Ea: 1.352e+04} - equation: H + NC4H3 <=> C2H2 + H2CC # Reaction 702 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 8.63e+24, b: -3.5, Ea: 4580.0} - {P: 0.9999999999999999 atm, A: 9.17e+23, b: -3.15, Ea: 5820.0} - {P: 9.999999999999991 atm, A: 3.6e+18, b: -1.49, Ea: 5510.0} - {P: 99.99999999999986 atm, A: 6.0e+25, b: -3.51, Ea: 1.184e+04} - equation: H + NC4H3 <=> C4H4 # Reaction 703 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 3.07e+54, b: -13.28, Ea: 1.052e+04} - {P: 0.9999999999999999 atm, A: 2.32e+46, b: -10.36, Ea: 9290.0} - {P: 9.999999999999991 atm, A: 1.56e+37, b: -7.28, Ea: 7170.0} - {P: 99.99999999999986 atm, A: 6.21e+30, b: -5.2, Ea: 5450.0} - equation: H + NC4H3 <=> C4H2 + H2 # Reaction 704 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: NC4H3 + OH <=> C4H2 + H2O # Reaction 705 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} - equation: NC4H3 + O <=> C2H2 + HCCO # Reaction 706 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} - equation: HO2 + NC4H3 => C2H2 + HCCO + OH # Reaction 707 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} - equation: CH3 + NC4H3 <=> C4H2 + CH4 # Reaction 708 rate-constant: {A: 4.5e+12, b: 0.0, Ea: -765.0} - equation: CH4 + NC4H3 <=> C4H4 + CH3 # Reaction 709 rate-constant: {A: 1.62e+07, b: 1.59, Ea: 1.1406e+04} - equation: NC4H3 <=> IC4H3 # Reaction 710 rate-constant: {A: 4.1e+43, b: -9.49, Ea: 5.3e+04} - equation: C2H + C2H2 (+ M) <=> IC4H3 (+ M) # Reaction 711 type: falloff low-P-rate-constant: {A: 1.24e+31, b: -4.72, Ea: 1871.0} high-P-rate-constant: {A: 8.3e+10, b: 0.9, Ea: -363.0} Troe: {A: 1.0, T3: 100.0, T1: 5613.0, T2: 1.339e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C4H2 + H <=> IC4H3 # Reaction 712 rate-constant: {A: 1.1e+30, b: -4.92, Ea: 1.08e+04} - equation: H + IC4H3 <=> C2H2 + H2CC # Reaction 713 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 5.88e+26, b: -3.95, Ea: 7700.0} - {P: 0.9999999999999999 atm, A: 2.51e+20, b: -2.02, Ea: 6890.0} - {P: 9.999999999999991 atm, A: 3.36e+28, b: -4.28, Ea: 1.462e+04} - {P: 99.99999999999986 atm, A: 2.5e+34, b: -5.86, Ea: 2.176e+04} - equation: C3H3 + CH <=> H + IC4H3 # Reaction 714 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} - equation: H + IC4H3 <=> C4H2 + H2 # Reaction 715 rate-constant: {A: 4.975e+13, b: 0.0, Ea: 0.0} - equation: IC4H3 + OH <=> C4H2 + H2O # Reaction 716 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} - equation: IC4H3 + O2 <=> CH2CO + HCCO # Reaction 717 rate-constant: {A: 7.86e+16, b: -1.8, Ea: 0.0} - equation: IC4H3 + O <=> H2CC + HCCO # Reaction 718 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} - equation: HO2 + IC4H3 => H2CC + HCCO + OH # Reaction 719 rate-constant: {A: 3.2229e+13, b: 0.0, Ea: 0.0} - equation: CH3 + IC4H3 <=> C4H2 + CH4 # Reaction 720 rate-constant: {A: 7.5063e+12, b: 0.0, Ea: -765.0} - equation: CH4 + IC4H3 <=> C4H4 + CH3 # Reaction 721 rate-constant: {A: 3.4888e+07, b: 1.59, Ea: 1.1406e+04} - equation: C2H2 + H2CC (+ M) <=> C4H4 (+ M) # Reaction 722 type: falloff low-P-rate-constant: {A: 1.4e+60, b: -12.6, Ea: 1.132e+04} high-P-rate-constant: {A: 3.5e+05, b: 2.06, Ea: 1500.0} Troe: {A: 0.98, T3: 56.0, T1: 580.0, T2: 4164.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: H + IC4H3 <=> C4H4 # Reaction 723 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 2.4e+44, b: -9.77, Ea: 8974.0} - {P: 0.9999999999999999 atm, A: 2.88e+36, b: -7.13, Ea: 7080.0} - {P: 9.999999999999991 atm, A: 7.38e+28, b: -4.67, Ea: 5000.0} - {P: 99.99999999999986 atm, A: 1.54e+24, b: -3.17, Ea: 3640.0} - equation: C4H4 + H <=> H2 + NC4H3 # Reaction 724 rate-constant: {A: 6.65e+05, b: 2.53, Ea: 1.224e+04} - equation: C4H4 + H <=> H2 + IC4H3 # Reaction 725 rate-constant: {A: 3.33e+05, b: 2.53, Ea: 9240.0} - equation: C2H2 + C2H3 <=> C4H4 + H # Reaction 726 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.025999999999999995 atm, A: 5.3075e+14, b: -0.71, Ea: 6700.0} - {P: 0.9999999999999999 atm, A: 2.123e+18, b: -1.68, Ea: 1.06e+04} - {P: 9.999999999999991 atm, A: 5.2014e+16, b: -1.13, Ea: 1.18e+04} - {P: 99.99999999999986 atm, A: 6.1142e+20, b: -2.26, Ea: 1.525e+04} - equation: C2H + C2H4 <=> C4H4 + H # Reaction 727 rate-constant: {A: 8.43e+13, b: 0.0, Ea: 0.0} - equation: C3H3 + CH2 <=> C4H4 + H # Reaction 728 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} - equation: C4H4 + O <=> C3H3 + HCO # Reaction 729 rate-constant: {A: 6.0e+08, b: 1.45, Ea: -860.0} - equation: C4H4 + OH <=> H2O + NC4H3 # Reaction 730 rate-constant: {A: 3.1e+07, b: 2.0, Ea: 3430.0} - equation: C4H4 + OH <=> H2O + IC4H3 # Reaction 731 rate-constant: {A: 1.55e+07, b: 2.0, Ea: 430.0} - equation: C4H4 + HO2 => C3H3 + HCO + OH # Reaction 732 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 1.4e+04} - equation: C3H3 + HCCO <=> C4H4 + CO # Reaction 733 rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} - equation: C2H2 + C2H3 <=> NC4H5 # Reaction 734 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.025999999999999995 atm, A: 1.1e+32, b: -7.33, Ea: 6200.0} - {P: 0.9999999999999999 atm, A: 9.3e+38, b: -8.76, Ea: 1.2e+04} - {P: 9.999999999999991 atm, A: 8.1e+37, b: -8.09, Ea: 1.34e+04} - {P: 99.99999999999986 atm, A: 8.1e+37, b: -7.7, Ea: 1.622e+04} - equation: C4H4 + H (+ M) <=> NC4H5 (+ M) # Reaction 735 type: falloff low-P-rate-constant: {A: 4.3854e+44, b: -8.85, Ea: 900.0} high-P-rate-constant: {A: 2.2822e+10, b: 0.88, Ea: 1100.0} Troe: {A: 0.4, T3: 50.0, T1: 9.0e+04, T2: 9.0e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: H + NC4H5 <=> C4H4 + H2 # Reaction 736 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} - equation: H + NC4H5 <=> 2 C2H3 # Reaction 737 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 6.15e+26, b: -3.35, Ea: 1.394e+04} - {P: 0.9999999999999999 atm, A: 4.45e+31, b: -4.7, Ea: 1.807e+04} - {P: 9.999999999999991 atm, A: 2.7e+32, b: -4.82, Ea: 2.12e+04} - {P: 50.00000000000001 atm, A: 1.69e+25, b: -2.68, Ea: 1.925e+04} - equation: H + NC4H5 <=> C3H3 + CH3 # Reaction 738 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 8.36e+30, b: -5.37, Ea: 5880.0} - {P: 0.9999999999999999 atm, A: 1.7e+34, b: -6.31, Ea: 8820.0} - {P: 9.999999999999991 atm, A: 3.26e+46, b: -9.72, Ea: 1.92e+04} - {P: 50.00000000000001 atm, A: 1.3e+23, b: -2.88, Ea: 9210.0} - equation: H + NC4H5 <=> H + IC4H5 # Reaction 739 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 1.59e+17, b: -1.27, Ea: 4330.0} - {P: 0.9999999999999999 atm, A: 8.14e+19, b: -2.03, Ea: 6850.0} - {P: 9.999999999999991 atm, A: 5.65e+13, b: -0.15, Ea: 6190.0} - {P: 50.00000000000001 atm, A: 1.14e+19, b: -1.53, Ea: 1.33e+04} - equation: NC4H5 + O <=> C2H3 + CH2CO # Reaction 740 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} - equation: NC4H5 + OH <=> C4H4 + H2O # Reaction 741 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} - equation: NC4H5 + O2 <=> CH2CHCHCHO + O # Reaction 742 rate-constant: {A: 4.0492e+11, b: 0.29, Ea: 11.0} - equation: NC4H5 + O2 <=> C2H3CHO + HCO # Reaction 743 rate-constant: {A: 7.6351e+16, b: -1.39, Ea: 1010.0} - equation: HO2 + NC4H5 => C2H3 + CH2CO + OH # Reaction 744 rate-constant: {A: 6.6e+12, b: 0.0, Ea: 0.0} - equation: HO2 + NC4H5 <=> C4H6 + O2 # Reaction 745 rate-constant: {A: 6.0e+11, b: 0.0, Ea: 0.0} - equation: H2O2 + NC4H5 <=> C4H6 + HO2 # Reaction 746 rate-constant: {A: 1.21e+10, b: 0.0, Ea: -596.0} - equation: HCO + NC4H5 <=> C4H6 + CO # Reaction 747 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} - equation: CH3 + NC4H5 <=> C4H4 + CH4 # Reaction 748 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -765.0} - equation: NC4H5 <=> IC4H5 # Reaction 749 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.025999999999999995 atm, A: 1.3e+62, b: -16.38, Ea: 4.96e+04} - {P: 0.9999999999999999 atm, A: 1.5e+67, b: -16.89, Ea: 5.91e+04} - {P: 9.999999999999991 atm, A: 2.0e+60, b: -14.46, Ea: 5.86e+04} - {P: 99.99999999999986 atm, A: 3.57e+45, b: -9.88, Ea: 5.395e+04} - equation: C2H2 + C2H3 <=> IC4H5 # Reaction 750 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.025999999999999995 atm, A: 2.1e+36, b: -8.78, Ea: 9100.0} - {P: 0.9999999999999999 atm, A: 1.6e+46, b: -10.98, Ea: 1.86e+04} - {P: 9.999999999999991 atm, A: 5.1e+53, b: -12.64, Ea: 2.88e+04} - {P: 99.99999999999986 atm, A: 1.45e+56, b: -12.87, Ea: 3.55e+04} - equation: C4H4 + H (+ M) <=> IC4H5 (+ M) # Reaction 751 type: falloff low-P-rate-constant: {A: 2.5173e+46, b: -9.19, Ea: -200.0} high-P-rate-constant: {A: 6.5449e+10, b: 0.86, Ea: 1200.0} Troe: {A: 0.4, T3: 50.0, T1: 9.0e+04, T2: 9.0e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: H + IC4H5 <=> C3H3 + CH3 # Reaction 752 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 7.95e+11, b: 0.76, Ea: 330.0} - {P: 0.9999999999999999 atm, A: 9.92e+13, b: 0.16, Ea: 2145.0} - {P: 9.999999999999991 atm, A: 1.21e+19, b: -1.3, Ea: 5410.0} - {P: 50.00000000000001 atm, A: 7.08e+12, b: 0.62, Ea: 4520.0} - equation: H + IC4H5 <=> C4H4 + H2 # Reaction 753 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: 2 C2H3 <=> H + IC4H5 # Reaction 754 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 6.94e+15, b: -1.1, Ea: 3570.0} - {P: 0.9999999999999999 atm, A: 4.0e+13, b: -0.37, Ea: 4340.0} - {P: 9.999999999999991 atm, A: 4.73e+06, b: 1.73, Ea: 3490.0} - {P: 50.00000000000001 atm, A: 1.61e+34, b: -6.02, Ea: 2.4e+04} - equation: IC4H5 + O <=> C2H3 + CH2CO # Reaction 755 rate-constant: {A: 2.8138e+13, b: 0.0, Ea: 0.0} - equation: IC4H5 + OH <=> C4H4 + H2O # Reaction 756 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} - equation: IC4H5 + O2 <=> CH2CHO + CH2CO # Reaction 757 rate-constant: {A: 2.16e+10, b: 0.0, Ea: 2500.0} - equation: HO2 + IC4H5 <=> C4H6 + O2 # Reaction 758 rate-constant: {A: 6.0e+11, b: 0.0, Ea: 0.0} - equation: HO2 + IC4H5 => C2H3 + CH2CO + OH # Reaction 759 rate-constant: {A: 6.6e+12, b: 0.0, Ea: 0.0} - equation: H2O2 + IC4H5 <=> C4H6 + HO2 # Reaction 760 rate-constant: {A: 1.21e+10, b: 0.0, Ea: -596.0} - equation: HCO + IC4H5 <=> C4H6 + CO # Reaction 761 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} - equation: CH3 + IC4H5 <=> C4H4 + CH4 # Reaction 762 rate-constant: {A: 8.5112e+12, b: 0.0, Ea: -765.0} - equation: C4H5-2 <=> IC4H5 # Reaction 763 rate-constant: {A: 1.2458e+67, b: -16.89, Ea: 5.91e+04} - equation: C4H5-2 + H <=> C3H3 + CH3 # Reaction 764 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 8.3696e+17, b: -0.94, Ea: 3930.0} - {P: 0.9999999999999999 atm, A: 3.1246e+24, b: -2.76, Ea: 9360.0} - {P: 9.999999999999991 atm, A: 9.8575e+26, b: -3.36, Ea: 1.36e+04} - {P: 50.00000000000001 atm, A: 3.0409e+31, b: -4.52, Ea: 1.98e+04} - equation: C4H5-2 + H <=> C4H6-2 # Reaction 765 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 1.48e+64, b: -16.42, Ea: 1.4e+04} - {P: 0.9999999999999999 atm, A: 4.3e+70, b: -17.7, Ea: 2.047e+04} - {P: 9.999999999999991 atm, A: 1.88e+85, b: -21.4, Ea: 3.14e+04} - {P: 50.00000000000001 atm, A: 9.05e+61, b: -14.38, Ea: 2.12e+04} - equation: C4H5-2 + O <=> CH3CO + H2CC # Reaction 766 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} - equation: C4H5-2 + O2 <=> CH2CO + CH3CO # Reaction 767 rate-constant: {A: 2.16e+10, b: 0.0, Ea: 2500.0} - equation: C4H5-2 + HO2 => C2H2 + CH3CO + OH # Reaction 768 rate-constant: {A: 6.6e+12, b: 0.0, Ea: 0.0} - equation: 2 C2H3 <=> C4H6 # Reaction 769 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 1.9473e+26, b: -4.24, Ea: 3376.0} - {P: 0.06599999999999998 atm, A: 4.6757e+35, b: -8.11, Ea: 5270.0} - {P: 0.9999999999999999 atm, A: 2.7605e+32, b: -5.88, Ea: 6050.0} - {P: 9.999999999999991 atm, A: 1.055e+26, b: -3.8, Ea: 4310.0} - {P: 50.00000000000001 atm, A: 3.7448e+21, b: -2.38, Ea: 2950.0} - equation: C2H4 + H2CC <=> C4H6 # Reaction 770 rate-constant: {A: 1.5732e+12, b: 0.0, Ea: 0.0} - equation: C3H3 + CH3 <=> C4H6 # Reaction 771 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 3.6e+54, b: -13.0, Ea: 1.696e+04} - {P: 0.9999999999999999 atm, A: 4.8e+59, b: -14.3, Ea: 2.32e+04} - {P: 9.999999999999991 atm, A: 3.88e+41, b: -8.73, Ea: 1.87e+04} - {P: 50.00000000000001 atm, A: 8.0e+51, b: -11.51, Ea: 2.92e+04} - equation: C4H6 <=> C4H4 + H2 # Reaction 772 rate-constant: {A: 2.5e+15, b: 0.0, Ea: 9.47e+04} - equation: H + NC4H5 <=> C4H6 # Reaction 773 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 2.9e+46, b: -10.9, Ea: 8340.0} - {P: 0.9999999999999999 atm, A: 2.87e+42, b: -9.2, Ea: 8280.0} - {P: 9.999999999999991 atm, A: 1.9e+46, b: -10.16, Ea: 1.04e+04} - {P: 50.00000000000001 atm, A: 1.42e+37, b: -7.24, Ea: 7760.0} - equation: H + IC4H5 <=> C4H6 # Reaction 774 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 6.07e+53, b: -12.79, Ea: 1.174e+04} - {P: 0.9999999999999999 atm, A: 3.9e+32, b: -5.91, Ea: 5970.0} - {P: 9.999999999999991 atm, A: 3.88e+37, b: -7.35, Ea: 8100.0} - {P: 50.00000000000001 atm, A: 2.22e+30, b: -5.06, Ea: 5890.0} - equation: C4H6 + H <=> H2 + NC4H5 # Reaction 775 rate-constant: {A: 1.4859e+06, b: 2.53, Ea: 1.224e+04} - equation: C4H6 + H <=> H2 + IC4H5 # Reaction 776 rate-constant: {A: 5.0252e+05, b: 2.53, Ea: 9240.0} - equation: C4H6 + H <=> CH3 + PC3H4 # Reaction 777 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 7000.0} - equation: C4H6 + H <=> AC3H4 + CH3 # Reaction 778 rate-constant: {A: 1.8744e+12, b: 0.0, Ea: 7000.0} - equation: C2H3 + C2H4 <=> C4H6 + H # Reaction 779 rate-constant: {A: 1.6733e+05, b: 2.14, Ea: 2740.0} - equation: C4H6 + O <=> NC4H5 + OH # Reaction 780 rate-constant: {A: 8.193e+06, b: 1.9, Ea: 3740.0} - equation: C4H6 + O <=> IC4H5 + OH # Reaction 781 rate-constant: {A: 7.5e+06, b: 1.9, Ea: 3740.0} - equation: C4H6 + O <=> CH3CHCHCO + H # Reaction 782 rate-constant: {A: 1.5e+08, b: 1.45, Ea: -860.0} - equation: C4H6 + O <=> CH2CHCHCHO + H # Reaction 783 rate-constant: {A: 4.5e+08, b: 1.45, Ea: -860.0} - equation: C4H6 + OH <=> H2O + NC4H5 # Reaction 784 rate-constant: {A: 7.2742e+06, b: 2.0, Ea: 3430.0} - equation: C4H6 + OH <=> H2O + IC4H5 # Reaction 785 rate-constant: {A: 2.1328e+06, b: 2.0, Ea: 430.0} - equation: C4H6 + HO2 <=> C2H3COCH3 + OH # Reaction 786 rate-constant: {A: 6.7888e+12, b: 0.0, Ea: 1.4e+04} - equation: C2H3 + C2H3CHO <=> C4H6 + HCO # Reaction 787 rate-constant: {A: 2.8e+21, b: -2.44, Ea: 1.472e+04} - equation: C2H3 + C3H6 <=> C4H6 + CH3 # Reaction 788 rate-constant: {A: 7.23e+11, b: 0.0, Ea: 5000.0} - equation: C4H6 + CH3 <=> CH4 + NC4H5 # Reaction 789 rate-constant: {A: 2.1864e+14, b: 0.0, Ea: 2.28e+04} - equation: C4H6 + CH3 <=> CH4 + IC4H5 # Reaction 790 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.98e+04} - equation: C2H3 + C4H6 <=> C2H4 + NC4H5 # Reaction 791 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.28e+04} - equation: C2H3 + C4H6 <=> C2H4 + IC4H5 # Reaction 792 rate-constant: {A: 2.5e+13, b: 0.0, Ea: 1.98e+04} - equation: C3H3 + C4H6 <=> AC3H4 + NC4H5 # Reaction 793 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2.25e+04} - equation: C3H3 + C4H6 <=> AC3H4 + IC4H5 # Reaction 794 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.95e+04} - equation: C3H5 + C4H6 <=> C3H6 + NC4H5 # Reaction 795 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2.25e+04} - equation: C3H5 + C4H6 <=> C3H6 + IC4H5 # Reaction 796 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.95e+04} - equation: 2 C2H3 <=> C4H612 # Reaction 797 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.9999999999999999 atm, A: 2.8e+39, b: -9.06, Ea: 7300.0} - {P: 9.999999999999991 atm, A: 4.41e+31, b: -6.46, Ea: 6210.0} - {P: 50.00000000000001 atm, A: 1.6e+18, b: -2.18, Ea: 3110.0} - equation: C3H3 + CH3 <=> C4H612 # Reaction 798 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 1.3103e+44, b: -9.88, Ea: 8350.0} - {P: 0.9999999999999999 atm, A: 2.6946e+48, b: -11.0, Ea: 1.086e+04} - {P: 9.999999999999991 atm, A: 1.7435e+26, b: -3.96, Ea: 4100.0} - {P: 50.00000000000001 atm, A: 3.3814e+14, b: -0.22, Ea: 675.0} - equation: H + NC4H5 <=> C4H612 # Reaction 799 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 2.6e+46, b: -12.13, Ea: 7550.0} - {P: 0.9999999999999999 atm, A: 4.33e+34, b: -7.59, Ea: 5365.0} - {P: 9.999999999999991 atm, A: 5.2e+29, b: -5.79, Ea: 5450.0} - {P: 50.00000000000001 atm, A: 2.0e+22, b: -3.33, Ea: 4500.0} - equation: H + IC4H5 <=> C4H612 # Reaction 800 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 7.82e+44, b: -11.0, Ea: 6100.0} - {P: 0.9999999999999999 atm, A: 1.06e+50, b: -12.2, Ea: 8390.0} - {P: 9.999999999999991 atm, A: 1.62e+53, b: -12.8, Ea: 1.07e+04} - {P: 50.00000000000001 atm, A: 5.81e+18, b: -1.46, Ea: 2090.0} - equation: C4H612 <=> C4H6 # Reaction 801 rate-constant: {A: 2.5e+13, b: 0.0, Ea: 6.3e+04} - equation: C4H612 + H <=> C4H6 + H # Reaction 802 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4000.0} - equation: C4H612 + H <=> H2 + IC4H5 # Reaction 803 rate-constant: {A: 1.7e+05, b: 2.5, Ea: 2490.0} - equation: C4H612 + H <=> AC3H4 + CH3 # Reaction 804 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.0} - equation: C4H612 + H <=> CH3 + PC3H4 # Reaction 805 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.0} - equation: C4H612 + O <=> C2H4 + CH2CO # Reaction 806 rate-constant: {A: 1.2e+08, b: 1.65, Ea: 327.0} - equation: C4H612 + O <=> IC4H5 + OH # Reaction 807 rate-constant: {A: 1.8e+11, b: 0.7, Ea: 5880.0} - equation: C4H612 + OH <=> H2O + IC4H5 # Reaction 808 rate-constant: {A: 3.1e+06, b: 2.0, Ea: -298.0} - equation: C4H612 + HO2 <=> H2O2 + IC4H5 # Reaction 809 rate-constant: {A: 2.7e+04, b: 2.5, Ea: 1.234e+04} - equation: C4H612 + HO2 => C2H4 + CH2CO + OH # Reaction 810 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.4e+04} - equation: C4H612 + CH3 <=> CH4 + IC4H5 # Reaction 811 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 1.85e+04} - equation: C2H3 + C4H612 <=> C2H4 + IC4H5 # Reaction 812 rate-constant: {A: 2.21, b: 3.5, Ea: 4690.0} - equation: C3H3 + CH3 <=> C4H6-2 # Reaction 813 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.06599999999999998 atm, A: 1.0e+71, b: -17.5, Ea: 2.365e+04} - {P: 0.9999999999999999 atm, A: 1.74e+36, b: -7.07, Ea: 7425.0} - {P: 9.999999999999991 atm, A: 3.49e+40, b: -8.03, Ea: 1.235e+04} - {P: 50.00000000000001 atm, A: 2.32e+21, b: -2.36, Ea: 2930.0} - equation: C4H6-2 <=> C4H6 # Reaction 814 rate-constant: {A: 2.7714e+13, b: 0.0, Ea: 6.5e+04} - equation: C4H6-2 <=> C4H612 # Reaction 815 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 6.7e+04} - equation: C4H6-2 + H <=> C4H612 + H # Reaction 816 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4000.0} - equation: C4H6-2 + H <=> C4H5-2 + H2 # Reaction 817 rate-constant: {A: 3.4e+05, b: 2.5, Ea: 2490.0} - equation: C4H6-2 + H <=> CH3 + PC3H4 # Reaction 818 rate-constant: {A: 2.6e+05, b: 2.5, Ea: 1000.0} - equation: C4H6-2 + O => C2H3 + CH3 + CO # Reaction 819 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1659.0} - equation: C4H6-2 + OH <=> C4H5-2 + H2O # Reaction 820 rate-constant: {A: 9.84e+12, b: 0.0, Ea: 483.0} - equation: C4H6-2 + HO2 <=> C4H5-2 + H2O2 # Reaction 821 rate-constant: {A: 1.8e+04, b: 2.5, Ea: 1.234e+04} - equation: C4H6-2 + HO2 => C2H3 + CH3 + CO + OH # Reaction 822 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.9e+04} - equation: C4H6-2 + CH3 <=> C4H5-2 + CH4 # Reaction 823 rate-constant: {A: 1.4e+14, b: 0.0, Ea: 1.85e+04} - equation: C2H3 + C4H6-2 <=> C2H4 + C4H5-2 # Reaction 824 rate-constant: {A: 4.42, b: 3.5, Ea: 4690.0} - equation: CH3CHCHCHO <=> C3H6 + CO # Reaction 825 rate-constant: {A: 3.9e+14, b: 0.0, Ea: 6.9e+04} - equation: CH3CHCHCHO + H <=> CH2CHCHCHO + H2 # Reaction 826 rate-constant: {A: 1.7e+05, b: 2.5, Ea: 2490.0} - equation: CH3CHCHCHO + H <=> CH3CHCHCO + H2 # Reaction 827 rate-constant: {A: 1.0e+05, b: 2.5, Ea: 2490.0} - equation: CH3CHCHCHO + H <=> C2H3CHO + CH3 # Reaction 828 rate-constant: {A: 4.0e+21, b: -2.39, Ea: 1.118e+04} - equation: CH3CHCHCHO + H <=> C3H6 + HCO # Reaction 829 rate-constant: {A: 4.0e+21, b: -2.39, Ea: 1.118e+04} - equation: CH3CHCHCHO + O => C3H5 + CO + OH # Reaction 830 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 1979.0} - equation: CH3CHCHCHO + OH <=> CH2CHCHCHO + H2O # Reaction 831 rate-constant: {A: 1.65e+07, b: 1.8, Ea: 954.0} - equation: CH3CHCHCHO + OH <=> CH3CHCHCO + H2O # Reaction 832 rate-constant: {A: 1.02e+13, b: 0.0, Ea: 0.0} - equation: CH3CHCHCHO + HO2 => C3H5 + CO + H2O2 # Reaction 833 rate-constant: {A: 1.01e+12, b: 0.0, Ea: 1.192e+04} - equation: CH3 + CH3CHCHCHO <=> CH2CHCHCHO + CH4 # Reaction 834 rate-constant: {A: 2.1, b: 3.5, Ea: 5675.0} - equation: CH3 + CH3CHCHCHO <=> CH3CHCHCO + CH4 # Reaction 835 rate-constant: {A: 1.1, b: 3.05, Ea: 5675.0} - equation: C2H3 + CH3CHCHCHO <=> C2H4 + CH2CHCHCHO # Reaction 836 rate-constant: {A: 2.21, b: 3.5, Ea: 4682.0} - equation: C2H3 + CH3CHCHCHO <=> C2H4 + CH3CHCHCO # Reaction 837 rate-constant: {A: 1.11, b: 3.5, Ea: 4682.0} - equation: CH3CHCHCO <=> C3H5 + CO # Reaction 838 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 3.0e+04} - equation: CH3CHCHCO + H <=> CH3CHCHCHO # Reaction 839 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} - equation: CH2CHCHCHO <=> C3H5 + CO # Reaction 840 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.5e+04} - equation: CH2CHCHCHO + H <=> CH3CHCHCHO # Reaction 841 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} - equation: C4H6 + H <=> C4H7 # Reaction 842 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 6.5622e+52, b: -12.09, Ea: 1.76e+04} - {P: 0.9999999999999999 atm, A: 4.1276e+45, b: -9.7, Ea: 1.599e+04} - {P: 9.999999999999991 atm, A: 4.7457e+35, b: -6.57, Ea: 1.258e+04} - {P: 99.99999999999986 atm, A: 1.7499e+15, b: -0.44, Ea: 3520.0} - equation: C4H7 + H <=> C3H5 + CH3 # Reaction 843 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 2.51e+32, b: -5.0, Ea: 1.32e+04} - {P: 0.9999999999999999 atm, A: 1.1295e+33, b: -5.1, Ea: 1.646e+04} - {P: 9.999999999999991 atm, A: 7.8438e+43, b: -8.11, Ea: 2.64e+04} - {P: 99.99999999999986 atm, A: 9.6845e+36, b: -6.0, Ea: 2.626e+04} - equation: C4H7 + H <=> C4H6 + H2 # Reaction 844 rate-constant: {A: 1.8e+12, b: 0.0, Ea: 0.0} - equation: C4H7 + O <=> C3H5 + CH2O # Reaction 845 rate-constant: {A: 4.42e+13, b: 0.0, Ea: 0.0} - equation: C4H7 + OH <=> C4H6 + H2O # Reaction 846 rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} - equation: C4H7 + O2 <=> C4H6 + HO2 # Reaction 847 rate-constant: {A: 5.8541e+10, b: 0.0, Ea: 0.0} - equation: C4H7 + HO2 => C3H5 + CH2O + OH # Reaction 848 rate-constant: {A: 2.7388e+13, b: 0.0, Ea: 0.0} - equation: C4H7 + HCO <=> C4H81 + CO # Reaction 849 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} - equation: C4H7 + CH3 <=> C4H6 + CH4 # Reaction 850 rate-constant: {A: 1.2154e+13, b: 0.0, Ea: 0.0} - equation: AC3H4 + CH3 (+ M) <=> IC4H7 (+ M) # Reaction 851 type: falloff low-P-rate-constant: {A: 1.4361e+89, b: -21.18, Ea: 4.2e+04} high-P-rate-constant: {A: 5537.3, b: 2.92, Ea: 7448.0} Troe: {A: 2.3, T3: 1196.0, T1: 466.0, T2: 689.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: H + IC4H7 <=> C3H5 + CH3 # Reaction 852 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 5.4e+42, b: -8.0, Ea: 2.425e+04} - {P: 0.9999999999999999 atm, A: 4.6e+47, b: -9.16, Ea: 3.34e+04} - {P: 9.999999999999991 atm, A: 2.0e+59, b: -12.3, Ea: 4.81e+04} - {P: 99.99999999999986 atm, A: 2.0e+05, b: 3.0, Ea: 1.8e+04} - equation: H + IC4H7 => C4H612 + H2 # Reaction 853 rate-constant: {A: 1.41e+07, b: 1.72, Ea: 1.079e+04} - equation: H + IC4H7 <=> AC3H4 + CH4 # Reaction 854 rate-constant: {A: 1232.0, b: 3.035, Ea: 2582.0} - equation: IC4H7 + O <=> CH2O + CH3CCH2 # Reaction 855 rate-constant: {A: 9.6653e+13, b: 0.0, Ea: 0.0} - equation: IC4H7 + OH <=> CH2OH + CH3CCH2 # Reaction 856 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.2e+04} - equation: IC4H7 + O2 => AC3H4 + CH2O + OH # Reaction 857 type: pressure-dependent-Arrhenius rate-constants: - {P: 9.999999999999999e-05 atm, A: 7.0359e+29, b: -5.32, Ea: 2.6224e+04} - {P: 1.0000000000000002e-03 atm, A: 6.6874e+29, b: -5.31, Ea: 2.6201e+04} - {P: 0.010000000000000004 atm, A: 3.3354e+30, b: -5.51, Ea: 2.6575e+04} - {P: 0.07899999999999995 atm, A: 1.7839e+36, b: -7.09, Ea: 3.1267e+04} - {P: 0.10000000000000005 atm, A: 1.676e+36, b: -7.07, Ea: 3.1462e+04} - {P: 0.9999999999999999 atm, A: 1.1367e+34, b: -6.31, Ea: 3.312e+04} - {P: 9.999999999999991 atm, A: 8.8778e+27, b: -4.38, Ea: 3.396e+04} - equation: HO2 + IC4H7 <=> CH2O + CH3CCH2 + OH # Reaction 858 rate-constant: {A: 7.989e+12, b: 0.0, Ea: 0.0} - equation: IC4H7-1 <=> IC4H7 # Reaction 859 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 6.107e+54, b: -14.51, Ea: 5.072e+04} - {P: 0.9999999999999999 atm, A: 2.349e+51, b: -13.0, Ea: 5.022e+04} - {P: 9.999999999999991 atm, A: 4.557e+48, b: -11.71, Ea: 5.062e+04} - {P: 99.99999999999986 atm, A: 5.168e+43, b: -9.82, Ea: 5.032e+04} - equation: CH3 + PC3H4 <=> IC4H7-1 # Reaction 860 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.4e+32, b: -7.14, Ea: 1.0e+04} - {P: 0.9999999999999999 atm, A: 3.2e+35, b: -7.76, Ea: 1.33e+04} - {P: 9.999999999999991 atm, A: 2.4e+38, b: -8.21, Ea: 1.71e+04} - {P: 99.99999999999986 atm, A: 1.4e+39, b: -8.06, Ea: 2.02e+04} - equation: H + IC4H7-1 <=> H + IC4H7 # Reaction 861 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.010000000000000004 atm, A: 3.47e+16, b: -0.84, Ea: 711.0} - {P: 0.010000000000000004 atm, A: 453.0, b: 2.94, Ea: -4342.0} - {P: 0.10000000000000005 atm, A: 1.47e+21, b: -2.26, Ea: 3180.0} - {P: 0.10000000000000005 atm, A: 3.31e+11, b: 0.59, Ea: -749.0} - {P: 0.9999999999999999 atm, A: 1.75e+30, b: -4.82, Ea: 1.0284e+04} - {P: 0.9999999999999999 atm, A: 1.59e+13, b: 0.16, Ea: 963.0} - {P: 9.999999999999991 atm, A: 7.23e+28, b: -4.17, Ea: 1.3614e+04} - {P: 9.999999999999991 atm, A: 1.24e+10, b: 0.98, Ea: 842.0} - {P: 99.99999999999986 atm, A: 3.74e+28, b: -3.92, Ea: 1.8561e+04} - {P: 99.99999999999986 atm, A: 1.36e+06, b: 2.06, Ea: 447.0} - equation: H + IC4H7-1 <=> CH3 + CH3CCH2 # Reaction 862 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.010000000000000004 atm, A: 1.43e+16, b: -0.59, Ea: 4573.0} - {P: 0.010000000000000004 atm, A: 4.31e+13, b: -0.01, Ea: 435.0} - {P: 0.10000000000000005 atm, A: 1.76e+15, b: -0.314, Ea: 3087.0} - {P: 0.10000000000000005 atm, A: 9.21e+13, b: -0.22, Ea: 782.0} - {P: 0.9999999999999999 atm, A: 2.09e+22, b: -2.34, Ea: 8157.0} - {P: 0.9999999999999999 atm, A: 9.24e+09, b: 1.12, Ea: 844.0} - {P: 9.999999999999991 atm, A: 1.76e+25, b: -3.01, Ea: 1.3177e+04} - {P: 9.999999999999991 atm, A: 4.4e+08, b: 1.41, Ea: 1351.0} - {P: 99.99999999999986 atm, A: 9.72e+30, b: -4.44, Ea: 2.2834e+04} - {P: 99.99999999999986 atm, A: 6.46e+12, b: 0.22, Ea: 5469.0} - equation: IC4H7-1 + O <=> C3H6 + HCO # Reaction 863 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} - equation: IC4H7-1 + OH => C3H6 + H + HCO # Reaction 864 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} - equation: HCO + IC4H7-1 <=> CO + IC4H8 # Reaction 865 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} - equation: HO2 + IC4H7-1 => C3H6 + HCO + OH # Reaction 866 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} - equation: C2H3 + C2H5 <=> C4H81 # Reaction 867 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 8.85e+52, b: -13.2, Ea: 1.03e+04} - {P: 0.9999999999999999 atm, A: 1.03e+51, b: -12.2, Ea: 1.163e+04} - {P: 9.999999999999991 atm, A: 6.3e+40, b: -8.73, Ea: 9000.0} - {P: 99.99999999999986 atm, A: 2.2e+27, b: -4.43, Ea: 4850.0} - equation: C3H5 + CH3 <=> C4H81 # Reaction 868 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 3.0488e+41, b: -8.84, Ea: 9250.0} - {P: 0.9999999999999999 atm, A: 6.4635e+31, b: -5.75, Ea: 6250.0} - {P: 9.999999999999991 atm, A: 1.2306e+23, b: -3.0, Ea: 3350.0} - {P: 99.99999999999986 atm, A: 1.3082e+17, b: -1.14, Ea: 1290.0} - equation: C4H7 + H <=> C4H81 # Reaction 869 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 2.4e+47, b: -10.6, Ea: 1.02e+04} - {P: 0.9999999999999999 atm, A: 1.54e+39, b: -7.84, Ea: 8230.0} - {P: 9.999999999999991 atm, A: 2.3e+28, b: -4.4, Ea: 4735.0} - {P: 99.99999999999986 atm, A: 3.52e+20, b: -1.95, Ea: 2160.0} - equation: C4H81 + H <=> C2H4 + C2H5 # Reaction 870 rate-constant: {A: 8.0e+21, b: -2.39, Ea: 1.118e+04} - equation: C4H81 + H <=> C3H6 + CH3 # Reaction 871 rate-constant: {A: 1.8351e+22, b: -2.39, Ea: 1.118e+04} - equation: C4H81 + H <=> C4H7 + H2 # Reaction 872 rate-constant: {A: 8.04e+06, b: 2.11, Ea: 3380.0} - equation: C4H81 + O <=> HCO + NC3H7 # Reaction 873 rate-constant: {A: 3.3e+08, b: 1.45, Ea: -402.0} - equation: C4H81 + O <=> C4H7 + OH # Reaction 874 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 5760.0} duplicate: true - equation: C4H81 + O <=> C4H7 + OH # Reaction 875 rate-constant: {A: 2.6e+13, b: 0.0, Ea: 4470.0} duplicate: true - equation: C4H81 + OH <=> C4H7 + H2O # Reaction 876 rate-constant: {A: 4.2e+05, b: 2.4, Ea: -932.0} - equation: C4H81 + O2 <=> C4H7 + HO2 # Reaction 877 rate-constant: {A: 1.26e+12, b: 0.0, Ea: 3.49e+04} - equation: C4H81 + HO2 <=> C4H7 + H2O2 # Reaction 878 rate-constant: {A: 0.391, b: 3.97, Ea: 1.1702e+04} - equation: C4H81 + HO2 => HCO + NC3H7 + OH # Reaction 879 rate-constant: {A: 1.69e+10, b: 0.51, Ea: 1.6606e+04} - equation: C4H81 + CH3 <=> C4H7 + CH4 # Reaction 880 rate-constant: {A: 161.0, b: 3.12, Ea: 5813.0} - equation: C4H81 <=> C4H82 # Reaction 881 rate-constant: {A: 2.42e+15, b: -0.22, Ea: 7.077e+04} - equation: C4H7 + H <=> C4H82 # Reaction 882 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 2.8e+39, b: -8.0, Ea: 8330.0} - {P: 0.9999999999999999 atm, A: 2.4e+28, b: -4.4, Ea: 4825.0} - {P: 9.999999999999991 atm, A: 1.04e+20, b: -1.8, Ea: 2000.0} - {P: 99.99999999999986 atm, A: 5.4e+15, b: -0.44, Ea: 500.0} - equation: H + IC4H7 <=> C4H82 # Reaction 883 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.89e+28, b: -4.17, Ea: 1.194e+04} - {P: 0.9999999999999999 atm, A: 6.6e+32, b: -5.3, Ea: 1.86e+04} - {P: 9.999999999999991 atm, A: 1.82e+30, b: -4.42, Ea: 2.11e+04} - {P: 99.99999999999986 atm, A: 4.0e+29, b: -4.23, Ea: 2.416e+04} - equation: C4H82 + H <=> C4H7 + H2 # Reaction 884 rate-constant: {A: 4.86e+06, b: 2.28, Ea: 4320.0} - equation: C4H82 + H <=> C3H6 + CH3 # Reaction 885 rate-constant: {A: 1.4434e+22, b: -2.39, Ea: 1.118e+04} - equation: C4H82 + O <=> C2H4 + CH3CHO # Reaction 886 rate-constant: {A: 2.4e+08, b: 1.65, Ea: 327.0} - equation: C4H82 + O <=> C4H7 + OH # Reaction 887 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 4500.0} - equation: C4H82 + OH <=> C4H7 + H2O # Reaction 888 rate-constant: {A: 3.88e+06, b: 2.23, Ea: 1073.0} - equation: C4H82 + O2 <=> C4H7 + HO2 # Reaction 889 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 3.776e+04} - equation: C4H82 + HO2 <=> C4H7 + H2O2 # Reaction 890 rate-constant: {A: 0.345, b: 4.0, Ea: 1.2103e+04} - equation: C4H82 + HO2 => C2H4 + CH3CHO + OH # Reaction 891 rate-constant: {A: 1.79e+08, b: 1.25, Ea: 1.237e+04} - equation: C4H82 + CH3 <=> C4H7 + CH4 # Reaction 892 rate-constant: {A: 276.57, b: 3.24, Ea: 7010.0} - equation: H + IC4H7 <=> IC4H8 # Reaction 893 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.10000000000000005 atm, A: 1.8582e+35, b: -6.6, Ea: 7000.0} - {P: 0.9999999999999999 atm, A: 6.5707e+25, b: -3.6, Ea: 3970.0} - {P: 9.999999999999991 atm, A: 1.0249e+19, b: -1.47, Ea: 1655.0} - {P: 99.99999999999986 atm, A: 3.6397e+15, b: -0.4, Ea: 450.0} - equation: H + IC4H7-1 <=> IC4H8 # Reaction 894 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.010000000000000004 atm, A: 5.82e+56, b: -14.28, Ea: 1.6407e+04} - {P: 0.010000000000000004 atm, A: 1.95e+45, b: -11.4, Ea: 6309.0} - {P: 0.10000000000000005 atm, A: 1.24e+62, b: -15.22, Ea: 1.9112e+04} - {P: 0.10000000000000005 atm, A: 2.65e+48, b: -11.75, Ea: 7584.0} - {P: 0.9999999999999999 atm, A: 3.77e+60, b: -14.24, Ea: 2.0603e+04} - {P: 0.9999999999999999 atm, A: 4.28e+42, b: -9.54, Ea: 6789.0} - {P: 9.999999999999991 atm, A: 9.1e+56, b: -12.74, Ea: 2.2284e+04} - {P: 9.999999999999991 atm, A: 4.44e+34, b: -6.79, Ea: 5170.0} - {P: 99.99999999999986 atm, A: 6.39e+49, b: -10.35, Ea: 2.1902e+04} - {P: 99.99999999999986 atm, A: 5.11e+26, b: -4.13, Ea: 3313.0} - {P: 999.9999999999997 atm, A: 1.42e+14, b: -0.06, Ea: 24.0} - {P: 999.9999999999997 atm, A: 4.42e+11, b: 0.65, Ea: -306.0} - equation: CH3 + CH3CCH2 <=> IC4H8 # Reaction 895 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.010000000000000004 atm, A: 2.1448e+61, b: -14.91, Ea: 1.9559e+04} - {P: 0.010000000000000004 atm, A: 4.2008e+46, b: -11.15, Ea: 7332.0} - {P: 0.10000000000000005 atm, A: 8.3237e+58, b: -13.81, Ea: 2.0442e+04} - {P: 0.10000000000000005 atm, A: 3.1784e+40, b: -8.97, Ea: 6234.0} - {P: 0.9999999999999999 atm, A: 1.0824e+56, b: -12.62, Ea: 2.193e+04} - {P: 0.9999999999999999 atm, A: 8.0459e+33, b: -6.71, Ea: 4848.0} - {P: 9.999999999999991 atm, A: 8.5571e+50, b: -10.88, Ea: 2.2198e+04} - {P: 9.999999999999991 atm, A: 2.5338e+27, b: -4.53, Ea: 3329.0} - {P: 99.99999999999986 atm, A: 2.3004e+48, b: -9.9, Ea: 2.4315e+04} - {P: 99.99999999999986 atm, A: 6.0011e+23, b: -3.31, Ea: 2522.0} - equation: H + IC4H8 <=> H2 + IC4H7 # Reaction 896 rate-constant: {A: 4470.4, b: 3.08, Ea: 3540.0} - equation: H + IC4H8 <=> H2 + IC4H7-1 # Reaction 897 rate-constant: {A: 869.1, b: 3.247, Ea: 1.217e+04} - equation: H + IC4H8 <=> C3H6 + CH3 # Reaction 898 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.010000000000000004 atm, A: 4.3919e+13, b: 0.06, Ea: 6944.0} - {P: 0.10000000000000005 atm, A: 1.1517e+16, b: -0.6, Ea: 9117.0} - {P: 0.9999999999999999 atm, A: 6.1682e+16, b: -0.75, Ea: 1.097e+04} - {P: 9.999999999999991 atm, A: 5.9535e+13, b: 0.22, Ea: 1.156e+04} - {P: 99.99999999999986 atm, A: 1.2395e+06, b: 2.54, Ea: 1.035e+04} - {P: 999.9999999999997 atm, A: 1.5616e-05, b: 5.77, Ea: 7702.0} - equation: IC4H8 + O => CH2CO + 2 CH3 # Reaction 899 rate-constant: {A: 1.2e+08, b: 1.65, Ea: 327.0} - equation: IC4H8 + O <=> HCO + IC3H7 # Reaction 900 rate-constant: {A: 3.7263e+07, b: 1.65, Ea: -972.0} - equation: IC4H8 + O <=> IC4H7 + OH # Reaction 901 rate-constant: {A: 2.9e+05, b: 2.5, Ea: 3640.0} - equation: IC4H8 + O <=> IC4H7-1 + OH # Reaction 902 rate-constant: {A: 1.2e+11, b: 0.7, Ea: 8959.1} - equation: IC4H8 + OH <=> H2O + IC4H7 # Reaction 903 rate-constant: {A: 3.6568e+07, b: 1.77, Ea: 271.4} - equation: IC4H8 + OH <=> H2O + IC4H7-1 # Reaction 904 rate-constant: {A: 1.25e+06, b: 2.16, Ea: 1414.0} - equation: IC4H8 + O2 <=> HO2 + IC4H7 # Reaction 905 rate-constant: {A: 9.7257e+17, b: -1.156, Ea: 4.5132e+04} - equation: IC4H8 + O2 <=> HO2 + IC4H7-1 # Reaction 906 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 6.227e+04} - equation: HO2 + IC4H8 <=> H2O2 + IC4H7 # Reaction 907 rate-constant: {A: 0.292, b: 4.12, Ea: 1.28e+04} - equation: HO2 + IC4H8 <=> H2O2 + IC4H7-1 # Reaction 908 rate-constant: {A: 957.0, b: 3.059, Ea: 2.0799e+04} - equation: HO2 + IC4H8 => CH2CO + 2 CH3 + OH # Reaction 909 rate-constant: {A: 5.3e+04, b: 2.1, Ea: 1.1797e+04} - equation: CH3 + IC4H8 <=> CH4 + IC4H7 # Reaction 910 rate-constant: {A: 135.91, b: 3.22, Ea: 7035.0} - equation: CH3 + IC4H8 <=> CH4 + IC4H7-1 # Reaction 911 rate-constant: {A: 719.0, b: 2.938, Ea: 1.3913e+04} - equation: IC4H8 <=> C4H81 # Reaction 912 rate-constant: {A: 5.7965e+14, b: -0.23, Ea: 7.736e+04} - equation: IC4H8 <=> C4H82 # Reaction 913 rate-constant: {A: 3.7005e+14, b: -0.22, Ea: 7.671e+04} - equation: C4H81 + H (+ M) <=> NC4H9 (+ M) # Reaction 914 type: falloff low-P-rate-constant: {A: 6.26e+38, b: -6.66, Ea: 7000.0} high-P-rate-constant: {A: 2.5e+11, b: 0.51, Ea: 2620.0} Troe: {A: 1.0, T3: 1000.0, T1: 1310.0, T2: 4.81e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C2H4 + C2H5 (+ M) <=> NC4H9 (+ M) # Reaction 915 type: falloff low-P-rate-constant: {A: 1.24e+46, b: -9.5, Ea: 9910.0} high-P-rate-constant: {A: 1.32e+04, b: 2.48, Ea: 6130.0} Troe: {A: 0.731, T3: 6945.000000000001, T1: 165.0, T2: 9855.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: H + NC4H9 (+ M) <=> C4H10 (+ M) # Reaction 916 type: falloff low-P-rate-constant: {A: 1.1e+107, b: -28.15, Ea: 2.741e+04} high-P-rate-constant: {A: 3.6e+13, b: 0.0, Ea: 0.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: H + NC4H9 <=> 2 C2H5 # Reaction 917 rate-constant: {A: 3.7e+24, b: -2.92, Ea: 1.2505e+04} - equation: H + NC4H9 <=> C4H81 + H2 # Reaction 918 rate-constant: {A: 1.8e+12, b: 0.0, Ea: 0.0} - equation: NC4H9 + O <=> CH2O + NC3H7 # Reaction 919 rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} - equation: NC4H9 + OH <=> C4H81 + H2O # Reaction 920 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} - equation: NC4H9 + O2 <=> C4H81 + HO2 # Reaction 921 rate-constant: {A: 2.7e+11, b: 0.0, Ea: 0.0} - equation: HO2 + NC4H9 => CH2O + NC3H7 + OH # Reaction 922 rate-constant: {A: 2.2528e+13, b: 0.0, Ea: 0.0} - equation: HCO + NC4H9 <=> C4H10 + CO # Reaction 923 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} - equation: CH3 + NC4H9 <=> C4H81 + CH4 # Reaction 924 rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} - equation: C4H81 + H (+ M) <=> SC4H9 (+ M) # Reaction 925 type: falloff low-P-rate-constant: {A: 1.8109e+53, b: -11.1, Ea: 5700.0} high-P-rate-constant: {A: 4.5166e+11, b: 0.51, Ea: 1230.0} Troe: {A: 1.0, T3: 1000.0, T1: 645.4, T2: 6844.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C4H82 + H (+ M) <=> SC4H9 (+ M) # Reaction 926 type: falloff low-P-rate-constant: {A: 1.7e+53, b: -11.1, Ea: 5700.0} high-P-rate-constant: {A: 5.0e+11, b: 0.51, Ea: 2620.0} Troe: {A: 1.0, T3: 1000.0, T1: 645.4, T2: 6844.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C3H6 + CH3 (+ M) <=> SC4H9 (+ M) # Reaction 927 type: falloff low-P-rate-constant: {A: 2.31e+28, b: -4.27, Ea: 1831.0} high-P-rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.0} Troe: {A: 0.565, T3: 6.0e+04, T1: 534.2, T2: 3007.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: H + SC4H9 (+ M) <=> C4H10 (+ M) # Reaction 928 type: falloff low-P-rate-constant: {A: 1.1e+107, b: -28.15, Ea: 2.741e+04} high-P-rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: H + SC4H9 <=> 2 C2H5 # Reaction 929 rate-constant: {A: 1.4e+28, b: -3.94, Ea: 1.5916e+04} - equation: H + SC4H9 <=> C4H81 + H2 # Reaction 930 rate-constant: {A: 3.2e+12, b: 0.0, Ea: 0.0} - equation: H + SC4H9 <=> C4H82 + H2 # Reaction 931 rate-constant: {A: 2.1e+12, b: 0.0, Ea: 0.0} - equation: O + SC4H9 <=> C2H5 + CH3CHO # Reaction 932 rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} - equation: OH + SC4H9 <=> C4H81 + H2O # Reaction 933 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} - equation: OH + SC4H9 <=> C4H82 + H2O # Reaction 934 rate-constant: {A: 1.6e+13, b: 0.0, Ea: 0.0} - equation: O2 + SC4H9 <=> C4H81 + HO2 # Reaction 935 rate-constant: {A: 5.1e+10, b: 0.0, Ea: 0.0} - equation: O2 + SC4H9 <=> C4H82 + HO2 # Reaction 936 rate-constant: {A: 1.2e+11, b: 0.0, Ea: 0.0} - equation: HO2 + SC4H9 => C2H5 + CH3CHO + OH # Reaction 937 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} - equation: HCO + SC4H9 <=> C4H10 + CO # Reaction 938 rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} - equation: CH3 + SC4H9 <=> C4H81 + CH4 # Reaction 939 rate-constant: {A: 2.2e+14, b: -0.68, Ea: 0.0} - equation: CH3 + SC4H9 <=> C4H82 + CH4 # Reaction 940 rate-constant: {A: 1.5e+14, b: -0.68, Ea: 0.0} - equation: H + IC4H8 (+ M) <=> IC4H9 (+ M) # Reaction 941 type: falloff low-P-rate-constant: {A: 6.26e+38, b: -6.66, Ea: 7000.0} high-P-rate-constant: {A: 6.25e+11, b: 0.51, Ea: 2620.0} Troe: {A: 1.0, T3: 1000.0, T1: 1310.0, T2: 4.81e+04} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C3H6 + CH3 (+ M) <=> IC4H9 (+ M) # Reaction 942 type: falloff low-P-rate-constant: {A: 1.3e+28, b: -4.27, Ea: 2431.0} high-P-rate-constant: {A: 1890.0, b: 2.67, Ea: 6830.0} Troe: {A: 0.565, T3: 6.0e+04, T1: 534.2, T2: 3007.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: H + IC4H9 (+ M) <=> IC4H10 (+ M) # Reaction 943 type: falloff low-P-rate-constant: {A: 1.1e+107, b: -28.15, Ea: 2.741e+04} high-P-rate-constant: {A: 3.6e+13, b: 0.0, Ea: 0.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: H + IC4H9 <=> CH3 + IC3H7 # Reaction 944 rate-constant: {A: 1.9e+35, b: -5.83, Ea: 2.247e+04} - equation: H + IC4H9 <=> H2 + IC4H8 # Reaction 945 rate-constant: {A: 9.0e+11, b: 0.0, Ea: 0.0} - equation: IC4H9 + O <=> CH2O + IC3H7 # Reaction 946 rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} - equation: IC4H9 + OH <=> H2O + IC4H8 # Reaction 947 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} - equation: IC4H9 + O2 <=> HO2 + IC4H8 # Reaction 948 rate-constant: {A: 2.4e+10, b: 0.0, Ea: 0.0} - equation: HO2 + IC4H9 => CH2O + IC3H7 + OH # Reaction 949 rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} - equation: HCO + IC4H9 <=> CO + IC4H10 # Reaction 950 rate-constant: {A: 3.6e+13, b: 0.0, Ea: 0.0} - equation: CH3 + IC4H9 <=> CH4 + IC4H8 # Reaction 951 rate-constant: {A: 6.0e+12, b: -0.32, Ea: 0.0} - equation: TC4H9 (+ M) <=> H + IC4H8 (+ M) # Reaction 952 type: falloff low-P-rate-constant: {A: 1.9e+41, b: -7.36, Ea: 3.663e+04} high-P-rate-constant: {A: 5.66e+11, b: 0.7, Ea: 3.657e+04} Troe: {A: 0.293, T3: 649.0, T1: 6.0e+04, T2: 3426.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H6: 3.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2O: 6.0} - equation: H + TC4H9 (+ M) <=> IC4H10 (+ M) # Reaction 953 type: falloff low-P-rate-constant: {A: 1.1e+107, b: -28.15, Ea: 2.741e+04} high-P-rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: H + TC4H9 <=> CH3 + IC3H7 # Reaction 954 rate-constant: {A: 2.6e+36, b: -6.12, Ea: 2.564e+04} - equation: H + TC4H9 <=> H2 + IC4H8 # Reaction 955 rate-constant: {A: 5.42e+12, b: 0.0, Ea: 0.0} - equation: O + TC4H9 <=> IC4H8 + OH # Reaction 956 rate-constant: {A: 1.8e+14, b: 0.0, Ea: 0.0} - equation: O + TC4H9 <=> CH3 + CH3COCH3 # Reaction 957 rate-constant: {A: 1.8e+14, b: 0.0, Ea: 0.0} - equation: OH + TC4H9 <=> H2O + IC4H8 # Reaction 958 rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} - equation: O2 + TC4H9 <=> HO2 + IC4H8 # Reaction 959 rate-constant: {A: 4.8e+11, b: 0.0, Ea: 0.0} - equation: HO2 + TC4H9 => CH3 + CH3COCH3 + OH # Reaction 960 rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} - equation: HCO + TC4H9 <=> CO + IC4H10 # Reaction 961 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} - equation: CH3 + TC4H9 <=> CH4 + IC4H8 # Reaction 962 rate-constant: {A: 3.8e+15, b: -1.0, Ea: 0.0} - equation: CH3 + NC3H7 (+ M) <=> C4H10 (+ M) # Reaction 963 type: falloff low-P-rate-constant: {A: 2.9137e+61, b: -13.24, Ea: 6000.0} high-P-rate-constant: {A: 2.0983e+14, b: -0.32, Ea: 0.0} Troe: {A: 1.0, T3: 1000.0, T1: 1434.0, T2: 5329.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: 2 C2H5 (+ M) <=> C4H10 (+ M) # Reaction 964 type: falloff low-P-rate-constant: {A: 3.1689e+61, b: -13.42, Ea: 6000.0} high-P-rate-constant: {A: 9.1303e+14, b: -0.5, Ea: 0.0} Troe: {A: 1.0, T3: 1000.0, T1: 1434.0, T2: 5329.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: C4H10 + H <=> H2 + NC4H9 # Reaction 965 rate-constant: {A: 9.2e+05, b: 2.54, Ea: 6756.0} - equation: C4H10 + H <=> H2 + SC4H9 # Reaction 966 rate-constant: {A: 1.6131e+06, b: 2.4, Ea: 4471.0} - equation: C4H10 + O <=> NC4H9 + OH # Reaction 967 rate-constant: {A: 5.1548e+06, b: 2.4, Ea: 5500.0} - equation: C4H10 + O <=> OH + SC4H9 # Reaction 968 rate-constant: {A: 3.963e+05, b: 2.6, Ea: 2580.0} - equation: C4H10 + OH <=> H2O + NC4H9 # Reaction 969 rate-constant: {A: 3.6064e+07, b: 1.8, Ea: 954.0} - equation: C4H10 + OH <=> H2O + SC4H9 # Reaction 970 rate-constant: {A: 3.9225e+06, b: 2.0, Ea: -596.0} - equation: C4H10 + O2 <=> HO2 + NC4H9 # Reaction 971 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 5.093e+04} - equation: C4H10 + O2 <=> HO2 + SC4H9 # Reaction 972 rate-constant: {A: 8.0e+13, b: 0.0, Ea: 4.759e+04} - equation: C4H10 + HO2 <=> H2O2 + NC4H9 # Reaction 973 rate-constant: {A: 4.76e+04, b: 2.55, Ea: 1.649e+04} - equation: C4H10 + HO2 <=> H2O2 + SC4H9 # Reaction 974 rate-constant: {A: 2.0412e+04, b: 2.6, Ea: 1.391e+04} - equation: C4H10 + CH3 <=> CH4 + NC4H9 # Reaction 975 rate-constant: {A: 2354.0, b: 2.98, Ea: 1.09e+04} - equation: C4H10 + CH3 <=> CH4 + SC4H9 # Reaction 976 rate-constant: {A: 1520.9, b: 2.84, Ea: 8600.0} - equation: C2H3 + C4H10 <=> C2H4 + NC4H9 # Reaction 977 rate-constant: {A: 731.0, b: 3.03, Ea: 6144.0} - equation: C2H3 + C4H10 <=> C2H4 + SC4H9 # Reaction 978 rate-constant: {A: 488.0, b: 3.03, Ea: 4644.0} - equation: CH3 + IC3H7 (+ M) <=> IC4H10 (+ M) # Reaction 979 type: falloff low-P-rate-constant: {A: 4.4832e+61, b: -13.33, Ea: 3903.0} high-P-rate-constant: {A: 4.9789e+15, b: -0.68, Ea: 0.0} Troe: {A: 0.931, T3: 6.0e+04, T1: 1265.0, T2: 5470.0} efficiencies: {AR: 0.7, C2H2: 3.0, C2H4: 3.0, C2H5OH: 4.0, C2H6: 3.0, C3H6: 4.0, C3H8: 4.0, CH2O: 2.5, CH3OH: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0, HE: 0.7} - equation: H + IC4H10 <=> H2 + IC4H9 # Reaction 980 rate-constant: {A: 1.427e+06, b: 2.54, Ea: 6760.0} - equation: H + IC4H10 <=> H2 + TC4H9 # Reaction 981 rate-constant: {A: 5.2838e+05, b: 2.4, Ea: 2580.0} - equation: IC4H10 + O <=> IC4H9 + OH # Reaction 982 rate-constant: {A: 4.3e+05, b: 2.5, Ea: 3640.0} - equation: IC4H10 + O <=> OH + TC4H9 # Reaction 983 rate-constant: {A: 1.57e+05, b: 2.5, Ea: 1110.0} - equation: IC4H10 + OH <=> H2O + IC4H9 # Reaction 984 rate-constant: {A: 2.1705e+08, b: 1.53, Ea: 775.0} - equation: IC4H10 + OH <=> H2O + TC4H9 # Reaction 985 rate-constant: {A: 5.73e+10, b: 0.51, Ea: 64.0} - equation: HO2 + IC4H10 <=> H2O2 + IC4H9 # Reaction 986 rate-constant: {A: 3.0e+04, b: 2.55, Ea: 1.55e+04} - equation: HO2 + IC4H10 <=> H2O2 + TC4H9 # Reaction 987 rate-constant: {A: 3600.0, b: 2.55, Ea: 1.05e+04} - equation: IC4H10 + O2 <=> HO2 + IC4H9 # Reaction 988 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 5.09e+04} - equation: IC4H10 + O2 <=> HO2 + TC4H9 # Reaction 989 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 4.82e+04} - equation: CH3 + IC4H10 <=> CH4 + IC4H9 # Reaction 990 rate-constant: {A: 810.0, b: 3.01, Ea: 1.08e+04} - equation: CH3 + IC4H10 <=> CH4 + TC4H9 # Reaction 991 rate-constant: {A: 1250.0, b: 2.75, Ea: 7000.0} - equation: C2H3 + IC4H10 <=> C2H4 + IC4H9 # Reaction 992 rate-constant: {A: 1100.0, b: 3.03, Ea: 6144.0} - equation: C2H3 + IC4H10 <=> C2H4 + TC4H9 # Reaction 993 rate-constant: {A: 0.9, b: 3.46, Ea: 2603.0} - equation: C2H3COCH3 => C2H3 + CH3 + CO # Reaction 994 rate-constant: {A: 7.24e+25, b: -2.72, Ea: 8.77e+04} - equation: C2H3COCH3 + H => C2H3 + CH2CO + H2 # Reaction 995 rate-constant: {A: 4.9e+05, b: 2.43, Ea: 5160.0} - equation: C2H3COCH3 + O => C2H3 + CH2CO + OH # Reaction 996 rate-constant: {A: 2.56e+11, b: 0.21, Ea: 4890.0} - equation: C2H3COCH3 + OH => C2H3 + CH2CO + H2O # Reaction 997 rate-constant: {A: 4.17e+13, b: 0.0, Ea: 4670.0} - equation: C2H3COCH3 + HO2 => C2H3 + CH2CO + H2O2 # Reaction 998 rate-constant: {A: 8.5e+12, b: 0.0, Ea: 2.046e+04} - equation: C2H3COCH3 + CH3 => C2H3 + CH2CO + CH4 # Reaction 999 rate-constant: {A: 1.73e+11, b: 0.0, Ea: 9678.0} - equation: C2H3COCH3 + C2H3 => C2H4 + CH2CO + C2H3 # Reaction 1000 rate-constant: {A: 301.0, b: 3.3, Ea: 1.05e+04} - equation: HCO + NC3H7 <=> C3H7CHO # Reaction 1001 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - equation: C2H5 + CH2CHO <=> C3H7CHO # Reaction 1002 rate-constant: {A: 3.12e+14, b: -0.5, Ea: 0.0} - equation: C3H7CHO + H => CO + H2 + NC3H7 # Reaction 1003 rate-constant: {A: 4.1e+09, b: 1.16, Ea: 2405.0} - equation: C3H7CHO + O => CO + NC3H7 + OH # Reaction 1004 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1709.0} - equation: C3H7CHO + OH => CO + H2O + NC3H7 # Reaction 1005 rate-constant: {A: 5.36e+06, b: 2.06, Ea: -1308.0} - equation: C3H7CHO + HO2 => CO + H2O2 + NC3H7 # Reaction 1006 rate-constant: {A: 1.01e+12, b: 0.0, Ea: 1.192e+04} - equation: C3H7CHO + CH3 => CH4 + CO + NC3H7 # Reaction 1007 rate-constant: {A: 6.31e+11, b: 0.0, Ea: 7293.0} - equation: C2H3 + C3H7CHO => C2H4 + CO + NC3H7 # Reaction 1008 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} - equation: HCO + IC3H7 <=> IC3H7CHO # Reaction 1009 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - equation: H + IC3H7CHO => CO + H2 + IC3H7 # Reaction 1010 rate-constant: {A: 4.1e+09, b: 1.16, Ea: 2405.0} - equation: IC3H7CHO + O => CO + IC3H7 + OH # Reaction 1011 rate-constant: {A: 7.91e+12, b: 0.0, Ea: 1451.0} - equation: IC3H7CHO + OH => CO + H2O + IC3H7 # Reaction 1012 rate-constant: {A: 5.36e+06, b: 2.06, Ea: -1308.0} - equation: HO2 + IC3H7CHO => CO + H2O2 + IC3H7 # Reaction 1013 rate-constant: {A: 1.01e+12, b: 0.0, Ea: 1.192e+04} - equation: CH3 + IC3H7CHO => CH4 + CO + IC3H7 # Reaction 1014 rate-constant: {A: 3.98e+12, b: 0.0, Ea: 8704.0} - equation: C2H3 + IC3H7CHO => C2H4 + CO + IC3H7 # Reaction 1015 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} - equation: C2H5 + CH3CO <=> C2H5COCH3 # Reaction 1016 rate-constant: {A: 3.12e+14, b: -0.5, Ea: 0.0} - equation: CH3 + CH3COCH2 <=> C2H5COCH3 # Reaction 1017 rate-constant: {A: 1.93e+14, b: -0.32, Ea: 0.0} - equation: C2H5COCH3 + H => C2H5 + CH2CO + H2 # Reaction 1018 rate-constant: {A: 4.9e+05, b: 2.43, Ea: 5160.0} - equation: C2H5COCH3 + H => C2H4 + CH3CO + H2 # Reaction 1019 rate-constant: {A: 4.9e+05, b: 2.43, Ea: 5160.0} - equation: C2H5COCH3 + O => C2H5 + CH2CO + OH # Reaction 1020 rate-constant: {A: 2.48e+11, b: 0.0, Ea: 2583.0} - equation: C2H5COCH3 + O => C2H4 + CH3CO + OH # Reaction 1021 rate-constant: {A: 2.48e+11, b: 0.0, Ea: 2583.0} - equation: C2H5COCH3 + OH => C2H5 + CH2CO + H2O # Reaction 1022 rate-constant: {A: 3.18e+13, b: 0.0, Ea: 4511.0} - equation: C2H5COCH3 + OH => C2H4 + CH3CO + H2O # Reaction 1023 rate-constant: {A: 3.18e+13, b: 0.0, Ea: 4511.0} - equation: C2H5COCH3 + HO2 => C2H5 + CH2CO + H2O2 # Reaction 1024 rate-constant: {A: 8.5e+12, b: 0.0, Ea: 2.046e+04} - equation: C2H5COCH3 + HO2 => C2H4 + CH3CO + H2O2 # Reaction 1025 rate-constant: {A: 8.5e+12, b: 0.0, Ea: 2.046e+04} - equation: C2H5COCH3 + CH3 => C2H5 + CH2CO + CH4 # Reaction 1026 rate-constant: {A: 1.73e+11, b: 0.0, Ea: 9678.0} - equation: C2H5COCH3 + CH3 => C2H4 + CH3CO + CH4 # Reaction 1027 rate-constant: {A: 1.73e+11, b: 0.0, Ea: 9678.0} - equation: C2H3 + C2H5COCH3 => C2H4 + C2H5 + CH2CO # Reaction 1028 rate-constant: {A: 301.0, b: 3.3, Ea: 1.05e+04} - equation: C2H3 + C2H5COCH3 => 2 C2H4 + CH3CO # Reaction 1029 rate-constant: {A: 301.0, b: 3.3, Ea: 1.05e+04} - equation: CH + O2 <=> CO + OH* # Reaction 1030 rate-constant: {A: 1.8e+11, b: 0.0, Ea: 0.0} - equation: C2H + O <=> CH* + CO # Reaction 1031 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} - equation: C2H + O2 <=> CH* + CO2 # Reaction 1032 rate-constant: {A: 3.2e+11, b: 0.0, Ea: 1600.0} - equation: H + O + M => OH* + M # Reaction 1033 type: three-body rate-constant: {A: 5.45e+12, b: 0.0, Ea: 0.0} - equation: H + 2 OH => H2O + OH* # Reaction 1034 rate-constant: {A: 1.45e+15, b: 0.0, Ea: 0.0} - equation: CH* => CH # Reaction 1035 rate-constant: {A: 1.85e+06, b: 0.0, Ea: 0.0} - equation: CH* + N2 <=> CH + N2 # Reaction 1036 rate-constant: {A: 303.0, b: 3.4, Ea: -381.0} - equation: CH* + O2 <=> CH + O2 # Reaction 1037 rate-constant: {A: 2.4e+06, b: 2.14, Ea: -1720.0} - equation: CH* + H2O <=> CH + H2O # Reaction 1038 rate-constant: {A: 5.3e+13, b: 0.0, Ea: 0.0} - equation: CH* + H2 <=> CH + H2 # Reaction 1039 rate-constant: {A: 1.47e+14, b: 0.0, Ea: 1361.0} - equation: CH* + CO2 <=> CH + CO2 # Reaction 1040 rate-constant: {A: 0.241, b: 4.3, Ea: -1694.0} - equation: CH* + CO <=> CH + CO # Reaction 1041 rate-constant: {A: 2.44e+12, b: 0.5, Ea: 0.0} - equation: CH* + CH4 <=> CH + CH4 # Reaction 1042 rate-constant: {A: 1.73e+13, b: 0.0, Ea: 167.0} - equation: AR + CH* <=> AR + CH # Reaction 1043 rate-constant: {A: 1.25e+10, b: 0.5, Ea: 0.0} - equation: CH* + HE <=> CH + HE # Reaction 1044 rate-constant: {A: 1.95e+09, b: 0.5, Ea: 0.0} - equation: OH* => OH # Reaction 1045 rate-constant: {A: 1.45e+06, b: 0.0, Ea: 0.0} - equation: N2 + OH* <=> N2 + OH # Reaction 1046 rate-constant: {A: 1.08e+11, b: 0.5, Ea: -1238.0} - equation: O2 + OH* <=> O2 + OH # Reaction 1047 rate-constant: {A: 2.1e+12, b: 0.5, Ea: -482.0} - equation: H2O + OH* <=> H2O + OH # Reaction 1048 rate-constant: {A: 5.92e+12, b: 0.5, Ea: -861.0} - equation: H2 + OH* <=> H2 + OH # Reaction 1049 rate-constant: {A: 2.95e+12, b: 0.5, Ea: -444.0} - equation: CO2 + OH* <=> CO2 + OH # Reaction 1050 rate-constant: {A: 2.75e+12, b: 0.5, Ea: -968.0} - equation: CO + OH* <=> CO + OH # Reaction 1051 rate-constant: {A: 3.23e+12, b: 0.5, Ea: -787.0} - equation: CH4 + OH* <=> CH4 + OH # Reaction 1052 rate-constant: {A: 3.36e+12, b: 0.5, Ea: -635.0} - equation: AR + OH* <=> AR + OH # Reaction 1053 rate-constant: {A: 1.25e+10, b: 0.5, Ea: 0.0} - equation: HE + OH* <=> HE + OH # Reaction 1054 rate-constant: {A: 1.95e+09, b: 0.5, Ea: 0.0} - equation: C2H2 + C3H3 <=> C5H5 # Reaction 1055 rate-constant: {A: 6.87e+55, b: -12.5, Ea: 4.2025e+04} - equation: 2 C3H3 => C6H5 + H # Reaction 1056 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} - equation: 2 C3H3 => C6H6 # Reaction 1057 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} - equation: C3H3 + C4H4 <=> C6H5CH2 # Reaction 1058 rate-constant: {A: 6.53e+05, b: 1.28, Ea: -4611.0} - equation: C3H3 + C4H6 <=> C6H5CH3 + H # Reaction 1059 rate-constant: {A: 6.53e+05, b: 1.28, Ea: -4611.0} - equation: C2H2 + C3H5 <=> lC5H7 # Reaction 1060 rate-constant: {A: 8.38e+30, b: -6.242, Ea: 1.2824e+04} - equation: C2H + C4H2 <=> C6H2 + H # Reaction 1061 rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} - equation: C2H + C4H2 <=> C6H3 # Reaction 1062 rate-constant: {A: 4.5e+37, b: -7.68, Ea: 7100.0} - equation: C2H2 + NC4H3 <=> H + l-C6H4 # Reaction 1063 rate-constant: {A: 2.5e+14, b: -0.56, Ea: 1.06e+04} - equation: C2H2 + NC4H3 <=> C6H5 # Reaction 1064 rate-constant: {A: 9.6e+70, b: -17.77, Ea: 3.13e+04} - equation: C2H2 + NC4H3 <=> H + o-C6H4 # Reaction 1065 rate-constant: {A: 6.9e+46, b: -10.01, Ea: 3.01e+04} - equation: C2H + C4H4 <=> H + l-C6H4 # Reaction 1066 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} - equation: C2H2 + NC4H5 <=> C6H6 + H # Reaction 1067 rate-constant: {A: 1.6e+16, b: -1.33, Ea: 5400.0} - equation: C2H3 + NC4H5 <=> C6H6 + H2 # Reaction 1068 rate-constant: {A: 1.84e-13, b: 7.07, Ea: -3611.0} - equation: C2H2 + C4H5-2 <=> C6H6 + H # Reaction 1069 rate-constant: {A: 5.0e+14, b: 0.0, Ea: 2.5e+04} - equation: C2H4 + C4H5-2 <=> C5H6 + CH3 # Reaction 1070 rate-constant: {A: 5.0e+14, b: 0.0, Ea: 2.5e+04} - equation: C2H3 + C4H6 <=> C6H6 + H + H2 # Reaction 1071 rate-constant: {A: 5.62e+11, b: 0.0, Ea: 3240.0} - equation: C6H2 + H <=> C6H3 # Reaction 1072 rate-constant: {A: 1.1e+30, b: -4.92, Ea: 1.08e+04} - equation: C6H3 + H <=> C2H2 + C4H2 # Reaction 1073 rate-constant: {A: 2.8e+23, b: -2.55, Ea: 1.078e+04} - equation: C6H3 + H <=> l-C6H4 # Reaction 1074 rate-constant: {A: 3.4e+43, b: -9.01, Ea: 1.212e+04} - equation: C6H3 + H <=> C6H2 + H2 # Reaction 1075 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: C6H3 + OH <=> C6H2 + H2O # Reaction 1076 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} - equation: H + l-C6H4 <=> C6H5 # Reaction 1077 rate-constant: {A: 1.7e+78, b: -19.72, Ea: 3.14e+04} - equation: H + l-C6H4 <=> H + o-C6H4 # Reaction 1078 rate-constant: {A: 1.4e+54, b: -11.7, Ea: 3.45e+04} - equation: H + l-C6H4 <=> C6H3 + H2 # Reaction 1079 rate-constant: {A: 1.33e+06, b: 2.53, Ea: 9240.0} - equation: OH + l-C6H4 <=> C6H3 + H2O # Reaction 1080 rate-constant: {A: 3.1e+06, b: 2.0, Ea: 430.0} - equation: C2H2 + C4H2 <=> o-C6H4 # Reaction 1081 rate-constant: {A: 5.0e+78, b: -19.31, Ea: 6.792e+04} - equation: OH + o-C6H4 <=> C5H5 + CO # Reaction 1082 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} - equation: C6H5 + CH3 <=> C6H5CH3 # Reaction 1083 rate-constant: {A: 1.38e+13, b: 0.0, Ea: 46.0} - equation: C6H5CH3 + O2 <=> C6H5CH2 + HO2 # Reaction 1084 rate-constant: {A: 3.0e+14, b: 0.0, Ea: 4.2992e+04} - equation: C6H5CH3 + OH <=> C6H5CH2 + H2O # Reaction 1085 rate-constant: {A: 1.62e+13, b: 0.0, Ea: 2770.0} - equation: C6H5CH3 + OH <=> C6H4CH3 + H2O # Reaction 1086 rate-constant: {A: 1.333e+08, b: 1.42, Ea: 1450.0} - equation: C6H5CH3 + H <=> C6H5CH2 + H2 # Reaction 1087 rate-constant: {A: 1.259e+14, b: 0.0, Ea: 8359.0} - equation: C6H5CH3 + H <=> C6H6 + CH3 # Reaction 1088 rate-constant: {A: 1.93e+06, b: 2.17, Ea: 4163.0} - equation: C6H5CH3 + O <=> H + OC6H4CH3 # Reaction 1089 rate-constant: {A: 2.6e+13, b: 0.0, Ea: 3795.0} - equation: C6H5CH3 + CH3 <=> C6H5CH2 + CH4 # Reaction 1090 rate-constant: {A: 3.16e+11, b: 0.0, Ea: 9500.0} - equation: C6H5 + C6H5CH3 <=> C6H5CH2 + C6H6 # Reaction 1091 rate-constant: {A: 2.103e+12, b: 0.0, Ea: 4400.0} - equation: C6H5CH3 + HO2 <=> C6H5CH2 + H2O2 # Reaction 1092 rate-constant: {A: 3.975e+11, b: 0.0, Ea: 1.4069e+04} - equation: C6H5CH3 + HO2 <=> C6H4CH3 + H2O2 # Reaction 1093 rate-constant: {A: 5.42e+12, b: 0.0, Ea: 2.881e+04} - equation: C6H5CH2 + H (+ M) <=> C6H5CH3 (+ M) # Reaction 1094 type: falloff low-P-rate-constant: {A: 1.1e+103, b: -24.63, Ea: 1.459e+04} high-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} Troe: {A: 0.431, T3: 383.0, T1: 152.0, T2: 4730.0} efficiencies: {C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: C6H5CH2 + H <=> C6H5 + CH3 # Reaction 1095 rate-constant: {A: 1.5e+66, b: -13.94, Ea: 6.458e+04} - equation: C6H5CH2 + O <=> C6H5CHO + H # Reaction 1096 rate-constant: {A: 4.0e+14, b: 0.0, Ea: 0.0} - equation: C6H5CH2 + OH <=> C6H5CH2OH # Reaction 1097 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} - equation: C6H5CH2 + HO2 <=> C6H5CHO + H + OH # Reaction 1098 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} - equation: C6H5CH2 + C6H5OH <=> C6H5CH3 + C6H5O # Reaction 1099 rate-constant: {A: 1.05e+11, b: 0.0, Ea: 9500.0} - equation: C6H5CH2 + HOC6H4CH3 <=> C6H5CH3 + OC6H4CH3 # Reaction 1100 rate-constant: {A: 1.05e+11, b: 0.0, Ea: 9500.0} - equation: C6H5CH2OH + OH <=> C6H5CHO + H + H2O # Reaction 1101 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} - equation: C6H5CH2OH + H <=> C6H5CHO + H2 + H # Reaction 1102 rate-constant: {A: 8.0e+13, b: 0.0, Ea: 8235.0} - equation: C6H5CH2OH + H <=> C6H6 + CH2OH # Reaction 1103 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 5148.0} - equation: C6H5 + C6H5CH2OH <=> C6H5CHO + C6H6 + H # Reaction 1104 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 4400.0} - equation: C6H5 + HCO <=> C6H5CHO # Reaction 1105 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} - equation: C6H5CHO <=> C6H5CO + H # Reaction 1106 rate-constant: {A: 3.98e+15, b: 0.0, Ea: 8.69e+04} - equation: C6H5CHO + O2 <=> C6H5CO + HO2 # Reaction 1107 rate-constant: {A: 1.02e+13, b: 0.0, Ea: 3.895e+04} - equation: C6H5CHO + OH <=> C6H5CO + H2O # Reaction 1108 rate-constant: {A: 2.35e+10, b: 0.73, Ea: -1110.0} - equation: C6H5CHO + H <=> C6H5CO + H2 # Reaction 1109 rate-constant: {A: 4.1e+09, b: 1.16, Ea: 2400.0} - equation: C6H5CHO + H <=> C6H6 + HCO # Reaction 1110 rate-constant: {A: 1.93e+06, b: 2.17, Ea: 4163.0} - equation: C6H5CHO + O <=> C6H5CO + OH # Reaction 1111 rate-constant: {A: 5.8e+12, b: 0.0, Ea: 1800.0} - equation: C6H5CH2 + C6H5CHO <=> C6H5CH3 + C6H5CO # Reaction 1112 rate-constant: {A: 2.0e-06, b: 5.6, Ea: 2460.0} - equation: C6H5CHO + CH3 <=> C6H5CO + CH4 # Reaction 1113 rate-constant: {A: 2.0e-06, b: 5.6, Ea: 2460.0} - equation: C6H5 + C6H5CHO <=> C6H5CO + C6H6 # Reaction 1114 rate-constant: {A: 2.103e+12, b: 0.0, Ea: 4400.0} - equation: C6H5CO + H2O2 <=> C6H5CHO + HO2 # Reaction 1115 rate-constant: {A: 1.8e+11, b: 0.0, Ea: 8226.0} - equation: H + OC6H4CH3 (+ M) <=> HOC6H4CH3 (+ M) # Reaction 1116 type: falloff low-P-rate-constant: {A: 4.0e+93, b: -21.84, Ea: 1.388e+04} high-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} Troe: {A: 0.043, T3: 304.2, T1: 6.0e+04, T2: 5896.0} efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: H + OC6H4CH3 <=> C6H5O + CH3 # Reaction 1117 rate-constant: {A: 1.93e+06, b: 2.17, Ea: 4163.0} - equation: O + OC6H4CH3 <=> C6H4O2 + CH3 # Reaction 1118 rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} - equation: HOC6H4CH3 + OH <=> H2O + OC6H4CH3 # Reaction 1119 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} - equation: H + HOC6H4CH3 <=> H2 + OC6H4CH3 # Reaction 1120 rate-constant: {A: 1.15e+14, b: 0.0, Ea: 1.24e+04} - equation: H + HOC6H4CH3 <=> C6H5CH3 + OH # Reaction 1121 rate-constant: {A: 2.21e+13, b: 0.0, Ea: 7910.0} - equation: H + HOC6H4CH3 <=> C6H5OH + CH3 # Reaction 1122 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 5148.0} - equation: C6H5CO <=> C6H5 + CO # Reaction 1123 rate-constant: {A: 5.27e+14, b: 0.0, Ea: 2.9013e+04} - equation: C6H5 + H (+ M) <=> C6H6 (+ M) # Reaction 1124 type: falloff low-P-rate-constant: {A: 6.6e+75, b: -16.3, Ea: 7000.0} high-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} Troe: {A: 1.0, T3: 0.1, T1: 584.9, T2: 6113.0} efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: C6H6 + OH <=> C6H5 + H2O # Reaction 1125 rate-constant: {A: 3.985e+05, b: 2.286, Ea: 1058.0} - equation: C6H6 + OH <=> C6H5OH + H # Reaction 1126 rate-constant: {A: 1.3e+13, b: 0.0, Ea: 1.06e+04} - equation: C6H6 + O <=> C6H5O + H # Reaction 1127 rate-constant: {A: 1.39e+13, b: 0.0, Ea: 4910.0} - equation: C6H6 + O <=> C5H5 + HCO # Reaction 1128 rate-constant: {A: 1.39e+13, b: 0.0, Ea: 4530.0} - equation: C6H5 + H2 <=> C6H6 + H # Reaction 1129 rate-constant: {A: 5.707e+04, b: 2.43, Ea: 6273.0} - equation: C6H5 (+ M) <=> H + o-C6H4 (+ M) # Reaction 1130 type: falloff low-P-rate-constant: {A: 1.0e+84, b: -18.87, Ea: 9.006e+04} high-P-rate-constant: {A: 4.3e+12, b: 0.616, Ea: 7.731e+04} Troe: {A: 0.902, T3: 696.0, T1: 358.0, T2: 3856.0} efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: C6H5 + H <=> H2 + o-C6H4 # Reaction 1131 rate-constant: {A: 2.0e+11, b: 1.1, Ea: 2.45e+04} - equation: C6H5 + O2 <=> C6H5O + O # Reaction 1132 rate-constant: {A: 2.6e+13, b: 0.0, Ea: 6120.0} - equation: C6H5 + O2 <=> C6H4O2 + H # Reaction 1133 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 8980.0} - equation: C6H5 + O <=> C5H5 + CO # Reaction 1134 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} - equation: C6H5 + OH <=> C6H5O + H # Reaction 1135 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: C6H5 + HO2 <=> C6H5O + OH # Reaction 1136 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - equation: C6H5 + HO2 <=> C6H6 + O2 # Reaction 1137 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} - equation: C6H5 + CH4 <=> C6H6 + CH3 # Reaction 1138 rate-constant: {A: 3.89e-03, b: 4.57, Ea: 5256.0} - equation: C2H6 + C6H5 <=> C2H5 + C6H6 # Reaction 1139 rate-constant: {A: 2.1e+11, b: 0.0, Ea: 4443.0} - equation: C6H5 + CH2O <=> C6H6 + HCO # Reaction 1140 rate-constant: {A: 8.55e+04, b: 2.19, Ea: 38.0} - equation: C6H4O2 <=> C5H4O + CO # Reaction 1141 rate-constant: {A: 7.4e+11, b: 0.0, Ea: 5.9e+04} - equation: C6H4O2 + H <=> C5H5O(1,3) + CO # Reaction 1142 rate-constant: {A: 4.3e+09, b: 1.45, Ea: 3900.0} - equation: C6H4O2 + O <=> C2H2 + CH2CO + 2 CO # Reaction 1143 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 5000.0} - equation: C6H5O + H <=> C5H5 + HCO # Reaction 1144 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.2e+04} - equation: C6H5O + H <=> C5H6 + CO # Reaction 1145 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} - equation: C6H5O <=> C5H5 + CO # Reaction 1146 rate-constant: {A: 3.76e+54, b: -12.06, Ea: 7.28e+04} - equation: C6H5O + O <=> C6H4O2 + H # Reaction 1147 rate-constant: {A: 2.6e+10, b: 0.47, Ea: 795.0} - equation: C6H5OH <=> C5H6 + CO # Reaction 1148 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 6.0808e+04} - equation: C6H5OH + OH <=> C6H5O + H2O # Reaction 1149 rate-constant: {A: 2.95e+06, b: 2.0, Ea: -1312.0} - equation: C6H5OH + H <=> C6H5O + H2 # Reaction 1150 rate-constant: {A: 1.15e+14, b: 0.0, Ea: 1.2398e+04} - equation: C6H5OH + O <=> C6H5O + OH # Reaction 1151 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 7352.0} - equation: C2H3 + C6H5OH <=> C2H4 + C6H5O # Reaction 1152 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} - equation: C6H5OH + NC4H5 <=> C4H6 + C6H5O # Reaction 1153 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} - equation: C6H5 + C6H5OH <=> C6H5O + C6H6 # Reaction 1154 rate-constant: {A: 4.91e+12, b: 0.0, Ea: 4400.0} - equation: C5H6 + H <=> C2H2 + C3H5 # Reaction 1155 rate-constant: {A: 7.74e+36, b: -6.18, Ea: 3.289e+04} - equation: C5H6 + H <=> lC5H7 # Reaction 1156 rate-constant: {A: 8.27e+126, b: -32.3, Ea: 8.2348e+04} - equation: C5H6 + H <=> C5H5 + H2 # Reaction 1157 rate-constant: {A: 3.03e+08, b: 1.71, Ea: 5590.0} - equation: C5H6 + O <=> C5H5 + OH # Reaction 1158 rate-constant: {A: 4.77e+04, b: 2.71, Ea: 1106.0} - equation: C5H6 + O <=> C5H5O(1,3) + H # Reaction 1159 rate-constant: {A: 8.91e+12, b: -0.15, Ea: 590.0} duplicate: true - equation: C5H6 + O <=> C5H5O(1,3) + H # Reaction 1160 rate-constant: {A: 5.6e+12, b: -0.06, Ea: 200.0} duplicate: true - equation: C5H6 + O <=> CO + H + NC4H5 # Reaction 1161 rate-constant: {A: 8.7e+51, b: -11.09, Ea: 3.324e+04} - equation: C5H6 + OH <=> C5H5 + H2O # Reaction 1162 rate-constant: {A: 3.08e+06, b: 2.0, Ea: 0.0} - equation: C5H6 + HO2 <=> C5H5 + H2O2 # Reaction 1163 rate-constant: {A: 1.1e+04, b: 2.6, Ea: 1.29e+04} - equation: C5H6 + O2 <=> C5H5 + HO2 # Reaction 1164 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3.715e+04} - equation: C5H6 + HCO <=> C5H5 + CH2O # Reaction 1165 rate-constant: {A: 1.08e+08, b: 1.9, Ea: 1.6e+04} - equation: C5H6 + CH3 <=> C5H5 + CH4 # Reaction 1166 rate-constant: {A: 0.18, b: 4.0, Ea: 0.0} - equation: C5H5 + H (+ M) <=> C5H6 (+ M) # Reaction 1167 type: falloff low-P-rate-constant: {A: 4.4e+80, b: -18.28, Ea: 1.299e+04} high-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} Troe: {A: 0.068, T3: 400.7, T1: 4136.0, T2: 5502.0} efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} - equation: C5H5 + O2 <=> C5H5O(2,4) + O # Reaction 1168 rate-constant: {A: 7.78e+15, b: -0.73, Ea: 4.874e+04} - equation: C5H5 + O <=> C5H5O(2,4) # Reaction 1169 rate-constant: {A: 1.12e-12, b: 5.87, Ea: -1.731e+04} - equation: C5H5 + O <=> C5H4O + H # Reaction 1170 rate-constant: {A: 5.81e+13, b: -0.02, Ea: 20.0} - equation: C5H5 + O <=> CO + NC4H5 # Reaction 1171 rate-constant: {A: 3.2e+13, b: -0.17, Ea: 440.0} - equation: C5H5 + OH <=> C5H4OH + H # Reaction 1172 rate-constant: {A: 3.51e+57, b: -12.18, Ea: 4.835e+04} - equation: C5H5 + OH <=> C5H5O(2,4) + H # Reaction 1173 rate-constant: {A: 1.36e+51, b: -10.46, Ea: 5.71e+04} - equation: C5H5 + HO2 <=> C5H5O(2,4) + OH # Reaction 1174 rate-constant: {A: 6.27e+29, b: -4.69, Ea: 1.165e+04} - equation: C5H5 + OH <=> C5H5OH # Reaction 1175 rate-constant: {A: 6.49e+14, b: -0.85, Ea: -2730.0} duplicate: true - equation: C5H5 + OH <=> C5H5OH # Reaction 1176 rate-constant: {A: 1.15e+43, b: -8.76, Ea: 1.873e+04} duplicate: true - equation: C5H5 + OH <=> C5H5OH # Reaction 1177 rate-constant: {A: 1.06e+59, b: -13.08, Ea: 3.345e+04} duplicate: true - equation: C5H5 + O2 <=> C5H4O + OH # Reaction 1178 rate-constant: {A: 1.8e+12, b: 0.08, Ea: 1.8e+04} - equation: C5H5OH + H <=> C5H5O(2,4) + H2 # Reaction 1179 rate-constant: {A: 1.15e+14, b: 0.0, Ea: 1.54e+04} - equation: C5H5OH + H <=> C5H4OH + H2 # Reaction 1180 rate-constant: {A: 1.2e+05, b: 2.5, Ea: 1492.0} - equation: C5H5OH + OH <=> C5H5O(2,4) + H2O # Reaction 1181 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} - equation: C5H5OH + OH <=> C5H4OH + H2O # Reaction 1182 rate-constant: {A: 3.08e+06, b: 2.0, Ea: 0.0} - equation: C5H5O(2,4) + H <=> C5H5OH # Reaction 1183 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} - equation: C5H5O(2,4) <=> C5H4O + H # Reaction 1184 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 3.0e+04} - equation: C5H5O(2,4) + O2 <=> C5H4O + HO2 # Reaction 1185 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} - equation: C5H4O + H <=> C5H5O(1,3) # Reaction 1186 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.0} - equation: C5H5O(1,3) <=> CO + c-C4H5 # Reaction 1187 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3.6e+04} - equation: C5H5O(1,3) + O2 <=> C5H4O + HO2 # Reaction 1188 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} - equation: C5H4OH <=> C5H4O + H # Reaction 1189 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 4.8e+04} - equation: C5H4O <=> 2 C2H2 + CO # Reaction 1190 rate-constant: {A: 6.2e+41, b: -7.87, Ea: 9.87e+04} - equation: C5H4O + H <=> CO + c-C4H5 # Reaction 1191 rate-constant: {A: 4.3e+09, b: 1.45, Ea: 3900.0} - equation: C5H4O + O <=> C3H3 + CO + HCO # Reaction 1192 rate-constant: {A: 6.2e+08, b: 1.45, Ea: -858.0} - equation: H + c-C4H5 <=> C4H6 # Reaction 1193 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} - equation: H + c-C4H5 <=> C2H2 + C2H4 # Reaction 1194 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} - equation: O + c-C4H5 <=> C2H2 + CH2CHO # Reaction 1195 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} - equation: O2 + c-C4H5 <=> CH2CHO + CH2CO # Reaction 1196 rate-constant: {A: 4.8e+11, b: 0.0, Ea: 1.9e+04} - equation: c-C4H5 <=> C4H4 + H # Reaction 1197 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 5.2e+04} - equation: c-C4H5 <=> C2H2 + C2H3 # Reaction 1198 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 5.8e+04} - equation: C2H3 + C3H5 <=> H + lC5H7 # Reaction 1199 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} - equation: O + lC5H7 <=> C2H3 + C2H3CHO # Reaction 1200 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} - equation: OH + lC5H7 <=> C2H3CHO + C2H4 # Reaction 1201 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} - equation: IC4H7 + IC4H8 => C6H6 + CH3 + CH4 + H2 # Reaction 1202 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 0.0} - equation: IC4H7 + IC4H8 => C6H5CH3 + CH3 + 2 H2 # Reaction 1203 rate-constant: {A: 7.5e+11, b: 0.0, Ea: 6500.0} - equation: IC4H7 + IC4H8 => C2H6 + C5H6 + CH3 # Reaction 1204 rate-constant: {A: 6.0e+11, b: 0.0, Ea: 6500.0} - equation: POSF5433 => 2.80276 C2H4 + 1.0857 C3H6 + 0.568979 C4H81 + 0.084176 C6H5CH3 + 0.082491 C6H6 + 0.101173 CH3 + 1.89883 H + 0.169024 IC4H8 # Reaction 1205 rate-constant: {A: 1.8179e+26, b: -2.66, Ea: 8.6197e+04} - equation: H + POSF5433 => 2.13844 C2H4 + 0.828363 C3H6 + 0.434117 C4H81 + 0.227353 C6H5CH3 + 0.222803 C6H6 + 0.206966 CH3 + 0.850469 CH4 + 0.793034 H + H2 + 0.128961 IC4H8 # Reaction 1206 rate-constant: {A: 9.183e-03, b: 4.76, Ea: 1294.9} - equation: CH3 + POSF5433 => 2.13844 C2H4 + 0.828363 C3H6 + 0.434117 C4H81 + 0.227353 C6H5CH3 + 0.222803 C6H6 + 0.206966 CH3 + 1.85047 CH4 + 0.793034 H + 0.128961 IC4H8 # Reaction 1207 rate-constant: {A: 1.4304e-07, b: 5.95, Ea: 4748.4} - equation: OH + POSF5433 => 2.13844 C2H4 + 0.828363 C3H6 + 0.434117 C4H81 + 0.227353 C6H5CH3 + 0.222803 C6H6 + 0.206966 CH3 + 0.850469 CH4 + 0.793034 H + H2O + 0.128961 IC4H8 # Reaction 1208 rate-constant: {A: 8.0447e+10, b: 1.02, Ea: 213.2} - equation: O2 + POSF5433 => 2.13844 C2H4 + 0.828363 C3H6 + 0.434117 C4H81 + 0.227353 C6H5CH3 + 0.222803 C6H6 + 0.206966 CH3 + 0.850469 CH4 + 0.793034 H + HO2 + 0.128961 IC4H8 # Reaction 1209 rate-constant: {A: 8.2475e+14, b: 0.06, Ea: 4.35326e+04} - equation: HO2 + POSF5433 => 2.13844 C2H4 + 0.828363 C3H6 + 0.434117 C4H81 + 0.227353 C6H5CH3 + 0.222803 C6H6 + 0.206966 CH3 + 0.850469 CH4 + 0.793034 H + H2O2 + 0.128961 IC4H8 # Reaction 1210 rate-constant: {A: 1.1742e+04, b: 2.94, Ea: 1.181e+04} - equation: O + POSF5433 => 2.13844 C2H4 + 0.828363 C3H6 + 0.434117 C4H81 + 0.227353 C6H5CH3 + 0.222803 C6H6 + 0.206966 CH3 + 0.850469 CH4 + 0.793034 H + 0.128961 IC4H8 + OH # Reaction 1211 rate-constant: {A: 34.858, b: 3.86, Ea: 765.1}