!S.M. Sarathy, M. Mehl, C. K. Westbrook, W. J. Pitz,C. Togbe, P. Dagaut, H. Wang, M.A. Oehlschlaeger, U. Niemann, K. Seshadri,P.S. Veloo, C. Ji, F.N. Egolfopoulos, T. Lu !Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20 ! Combustion and Flame 2011 ! 2-methylheptane skeletal mechanism with 151 species ! elements c h n o ar he end species h h2 o o2 oh h2o n2 ho2 h2o2 co co2 ch2o hco hocho hoch2o ch3oh ch2oh ch3o ch3o2h ch3o2 ch4 ch3 ch2 ch2(s) c ch c2h6 c2h5 c2h4 c2h3 c2h2 c2h ch3cho ch3co ch2cho ch2co hcco c2h5oh c2h5o sc2h4oh c2h5o2 c2h4o2h c2h4o1-2 c2h3o1-2 ch3coch3 ch3coch2 c2h3cho c2h3co c3h8 ic3h7 nc3h7 c3h6 c3h5-a c3h5-s c3h5-t c3h4-p c3h4-a c3h3 c3h2 c3h5o c3h6ooh1-2 c3h6ooh2-1 nc3h7o2 ic3h7o2 ic3h7o ch3chco c4h8-1 c4h8-2 pc4h9 sc4h9 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h72-2 c4h6 c4h7o sc3h5cho sc3h5co ic4h9 ic4h8 ic4h7 ic4h7o ic4h8oh tc3h6cho ic4h7oh ic4h6oh ic3h5cho ic3h5co ic3h6co tc3h6oh ch2cch2oh c5h11-1 c5h11-2 c5h10-1 c5h10-2 c5h81-3 c5h91-3 c5h91-4 c5h91-5 c5h92-4 c5h92-5 c5h11o2-1 c6h12-1 c6h12-2 c7h15-2 c7h15-3 c7h14-1 c7h14-2 c7h131-3 c7h131-4 c7h131-6 c7h132-4 c7h132-5 c7h132-6 c7h132-7 c7h13o2-4 c7h15o2-2 c7h14ooh2-3 ch3chcho ec6h13 dc6h13 dc6h12 cc6h12 ic6h11 ac5h11 cc5h11 dc5h11 bc5h10 cc5h10 ic5h9 c7h15-2b c7h15-2c c7h15-2f c7h14-5-2 c7h13-1-2 c8h18-2 c8h17-2a c8h17-2b c8h17-2c c8h17-2d c8h17-2e c8h17-2f c8h17-2g c8h16-1-2 c8h16-2-2 c8h16-3-2 c8h16-4-2 c8h16-5-2 c8h16-6-2 c8h15-1-2 end reactions ! h+o2<=>o+oh 3.547e+15 -0.406 1.660e+04 rev/ 1.027e+13 -0.015 -1.330e+02 / o+h2<=>h+oh 5.080e+04 2.670 6.292e+03 rev/ 2.637e+04 2.651 4.880e+03 / oh+h2<=>h+h2o 2.160e+08 1.510 3.430e+03 rev/ 2.290e+09 1.404 1.832e+04 / o+h2o<=>oh+oh 2.970e+06 2.020 1.340e+04 rev/ 1.454e+05 2.107 -2.904e+03 / h2+m<=>h+h+m 4.577e+19 -1.400 1.044e+05 rev/ 1.145e+20 -1.676 8.200e+02 / h2/2.5/ h2o/12/ co/1.9/ co2/3.8/ o2+m<=>o+o+m 4.420e+17 -0.634 1.189e+05 rev/ 6.165e+15 -0.500 0.000e+00 / h2/2.5/ h2o/12/ co/1.9/ co2/3.8/ ch4/2/ c2h6/3/ oh+m<=>o+h+m 9.780e+17 -0.743 1.021e+05 rev/ 4.714e+18 -1.000 0.000e+00 / h2/2.5/ h2o/12/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ h2o+m<=>h+oh+m 1.907e+23 -1.830 1.185e+05 rev/ 4.500e+22 -2.000 0.000e+00 / h2/.73/ h2o/12/ ch4/2/ c2h6/3/ h+o2(+m)<=>ho2(+m) 1.475e+12 0.600 0.000e+00 !rev/ 3.091e+12 0.528 4.887e+04 / low / 3.4820e+16 -4.1100e-01 -1.1150e+03 / troe / 5.0000e-01 1.0000e-30 1.0000e+30 1.0000e+10 / !troe fall-off reaction h2/1.3/ h2o/14/ co/1.9/ co2/3.8/ ch4/2/ c2h6/3/ ho2+h<=>h2+o2 1.660e+13 0.000 8.230e+02 rev/ 3.166e+12 0.348 5.551e+04 / ho2+h<=>oh+oh 7.079e+13 0.000 2.950e+02 rev/ 2.028e+10 0.720 3.684e+04 / ho2+o<=>oh+o2 3.250e+13 0.000 0.000e+00 rev/ 3.217e+12 0.329 5.328e+04 / ho2+oh<=>h2o+o2 1.973e+10 0.962 -3.284e+02 rev/ 3.989e+10 1.204 6.925e+04 / h2o2+o2<=>ho2+ho2 1.136e+16 -0.347 4.973e+04 rev/ 1.030e+14 0.000 1.104e+04 / dup h2o2+o2<=>ho2+ho2 2.141e+13 -0.347 3.728e+04 rev/ 1.940e+11 0.000 -1.409e+03 / dup h2o2(+m)<=>oh+oh(+m) 2.951e+14 0.000 4.843e+04 !rev/ 3.656e+08 1.140 -2.584e+03 / low / 1.2020e+17 0.0000e+00 4.5500e+04 / troe / 5.0000e-01 1.0000e-30 1.0000e+30 1.0000e+10 / !troe fall-off reaction h2/2.5/ h2o/12/ co/1.9/ co2/3.8/ ch4/2/ c2h6/3/ h2o2+h<=>h2o+oh 2.410e+13 0.000 3.970e+03 rev/ 1.265e+08 1.310 7.141e+04 / h2o2+h<=>h2+ho2 2.150e+10 1.000 6.000e+03 rev/ 3.716e+07 1.695 2.200e+04 / h2o2+o<=>oh+ho2 9.550e+06 2.000 3.970e+03 rev/ 8.568e+03 2.676 1.856e+04 / h2o2+oh<=>h2o+ho2 2.000e+12 0.000 4.272e+02 rev/ 3.665e+10 0.589 3.132e+04 / dup h2o2+oh<=>h2o+ho2 1.700e+18 0.000 2.941e+04 rev/ 3.115e+16 0.589 6.030e+04 / dup co+o(+m)<=>co2(+m) 1.800e+10 0.000 2.384e+03 !rev/ 9.874e+15 -0.934 1.300e+05 / low / 1.3500e+24 -2.7880e+00 4.1910e+03 / !lindemann fall-off reaction h2/2/ o2/6/ h2o/6/ co/1.5/ co2/3.5/ ch4/2/ c2h6/3/ co+o2<=>co2+o 1.050e+12 0.000 4.254e+04 rev/ 8.035e+15 -0.800 5.123e+04 / co+oh<=>co2+h 2.230e+05 1.890 -1.158e+03 rev/ 5.896e+11 0.699 2.426e+04 / co+ho2<=>co2+oh 3.010e+13 0.000 2.300e+04 rev/ 2.280e+16 -0.470 8.497e+04 / hco+m<=>h+co+m 4.750e+11 0.660 1.487e+04 rev/ 3.582e+10 1.041 -4.573e+02 / h2/2/ h2o/12/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ hco+o2<=>co+ho2 7.580e+12 0.000 4.100e+02 rev/ 1.198e+12 0.309 3.395e+04 / hco+h<=>co+h2 7.340e+13 0.000 0.000e+00 rev/ 2.212e+12 0.656 8.823e+04 / hco+o<=>co+oh 3.020e+13 0.000 0.000e+00 rev/ 4.725e+11 0.638 8.682e+04 / hco+o<=>co2+h 3.000e+13 0.000 0.000e+00 rev/ 1.241e+18 -0.553 1.122e+05 / hco+oh<=>co+h2o 1.020e+14 0.000 0.000e+00 rev/ 3.259e+13 0.551 1.031e+05 / hco+ch3<=>ch4+co 2.650e+13 0.000 0.000e+00 rev/ 7.286e+14 0.211 8.977e+04 / hco+ho2<=>ch2o+o2 2.499e+14 -0.061 1.392e+04 rev/ 8.070e+15 0.000 5.342e+04 / hco+ho2<=>co2+h+oh 3.000e+13 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / ch2o+co<=>hco+hco 9.186e+13 0.370 7.304e+04 rev/ 1.800e+13 0.000 0.000e+00 / hco+hco<=>h2+co+co 3.000e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / hco+h(+m)<=>ch2o(+m) 1.090e+12 0.480 -2.600e+02 !rev/ 7.377e+13 0.469 8.811e+04 / low / 1.3500e+24 -2.5700e+00 1.4250e+03 / troe / 7.8240e-01 2.7100e+02 2.7550e+03 6.5700e+03 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ co+h2(+m)<=>ch2o(+m) 4.300e+07 1.500 7.960e+04 !rev/ 9.656e+10 0.833 7.974e+04 / low / 5.0700e+27 -3.4200e+00 8.4348e+04 / troe / 9.3200e-01 1.9700e+02 1.5400e+03 1.0300e+04 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ ch2o+oh<=>hco+h2o 7.820e+07 1.630 -1.055e+03 rev/ 4.896e+06 1.811 2.903e+04 / ch2o+h<=>hco+h2 5.740e+07 1.900 2.740e+03 rev/ 3.390e+05 2.187 1.793e+04 / ch2o+o<=>hco+oh 6.260e+09 1.150 2.260e+03 rev/ 1.919e+07 1.418 1.604e+04 / ch2o+ch3<=>hco+ch4 3.830e+01 3.360 4.312e+03 rev/ 2.063e+02 3.201 2.104e+04 / ch2o+ho2<=>hco+h2o2 7.100e-03 4.517 6.580e+03 rev/ 2.426e-02 4.108 5.769e+03 / hoch2o<=>ch2o+oh 2.056e+21 -2.336 2.573e+04 rev/ 4.500e+15 -1.100 0.000e+00 / hoch2o<=>hocho+h 1.000e+14 0.000 1.490e+04 rev/ 1.123e+15 -0.295 1.150e+04 / hocho<=>co+h2o 2.450e+12 0.000 6.047e+04 rev/ 2.255e+03 2.093 5.289e+04 / hocho<=>co2+h2 2.950e+09 0.000 4.852e+04 rev/ 6.772e+05 1.008 5.147e+04 / hocho<=>hco+oh 3.471e+22 -1.542 1.107e+05 rev/ 1.000e+14 0.000 0.000e+00 / hocho+oh<=>h2o+co2+h 2.620e+06 2.060 9.160e+02 rev/ 0.000e+00 0.000 0.000e+00 / hocho+oh<=>h2o+co+oh 1.850e+07 1.510 -9.620e+02 rev/ 0.000e+00 0.000 0.000e+00 / hocho+h=>h2+co2+h 4.240e+06 2.100 4.868e+03 ! wjp: fwd only. !rev/ 0.000e+00 0.000 0.000e+00 / hocho+h<=>h2+co+oh 6.030e+13 -0.350 2.988e+03 rev/ 0.000e+00 0.000 0.000e+00 / hocho+ch3<=>ch4+co+oh 3.900e-07 5.800 2.200e+03 rev/ 0.000e+00 0.000 0.000e+00 / hocho+ho2=>h2o2+co+oh 1.000e+12 0.000 1.192e+04 ! wjp: fwd only. !rev/ 0.000e+00 0.000 0.000e+00 / hocho+o=>co+oh+oh 1.770e+18 -1.900 2.975e+03 ! wjp: fwd only. !rev/ 0.000e+00 0.000 0.000e+00 / ch3o(+m)<=>ch2o+h(+m) 6.800e+13 0.000 2.617e+04 !rev/ 1.049e+12 0.388 3.878e+03 / low / 1.8670e+25 -3.0000e+00 2.4307e+04 / troe / 9.0000e-01 2.5000e+03 1.3000e+03 1.0000e+99 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ ch3o+o2<=>ch2o+ho2 4.380e-19 9.500 -5.501e+03 rev/ 1.416e-20 9.816 2.108e+04 / ch2o+ch3o<=>ch3oh+hco 6.620e+11 0.000 2.294e+03 rev/ 8.393e+10 0.074 1.771e+04 / ch4+ch3o<=>ch3+ch3oh 6.119e+02 2.867 8.248e+03 rev/ 1.440e+01 3.100 6.935e+03 / ch3o+ch3<=>ch2o+ch4 1.200e+13 0.000 0.000e+00 rev/ 6.749e+13 0.218 8.281e+04 / ch3o+h<=>ch2o+h2 2.000e+13 0.000 0.000e+00 rev/ 1.233e+11 0.664 8.127e+04 / ch3o+ho2<=>ch2o+h2o2 3.010e+11 0.000 0.000e+00 rev/ 1.074e+12 -0.031 6.527e+04 / ch2o+h(+m)<=>ch2oh(+m) 5.400e+11 0.454 3.600e+03 !rev/ 8.653e+12 -0.038 3.241e+04 / low / 1.2700e+32 -4.8200e+00 6.5300e+03 / troe / 7.1870e-01 1.0300e+02 1.2910e+03 4.1600e+03 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ ch2oh+o2<=>ch2o+ho2 1.510e+15 -1.000 0.000e+00 rev/ 1.975e+14 -0.580 2.006e+04 / dup ch2oh+o2<=>ch2o+ho2 2.410e+14 0.000 5.017e+03 rev/ 3.152e+13 0.420 2.508e+04 / dup ch2oh+h<=>ch2o+h2 6.000e+12 0.000 0.000e+00 rev/ 1.497e+11 0.768 7.475e+04 / ch2oh+ho2<=>ch2o+h2o2 1.200e+13 0.000 0.000e+00 rev/ 1.732e+14 0.073 5.875e+04 / ch2oh+hco<=>ch2o+ch2o 1.800e+14 0.000 0.000e+00 rev/ 7.602e+14 0.481 5.956e+04 / ch2oh+ch3o<=>ch2o+ch3oh 2.400e+13 0.000 0.000e+00 rev/ 1.285e+13 0.555 7.498e+04 / ch2oh+ch2o<=>ch3oh+hco 1.878e+04 2.722 4.208e+03 rev/ 9.630e+03 2.900 1.311e+04 / oh+ch2oh<=>h2o+ch2o 2.400e+13 0.000 0.000e+00 rev/ 6.347e+12 0.662 8.964e+04 / o+ch2oh<=>oh+ch2o 4.200e+13 0.000 0.000e+00 rev/ 5.438e+11 0.749 7.334e+04 / ch2o+ch3oh<=>ch2oh+ch2oh 6.498e+12 0.659 6.846e+04 rev/ 3.000e+12 0.000 0.000e+00 / ch2oh+ho2<=>hoch2o+oh 1.000e+13 0.000 0.000e+00 rev/ 8.169e+13 -0.024 3.347e+04 / ch3oh(+m)<=>ch3+oh(+m) 1.900e+16 0.000 9.173e+04 !rev/ 1.025e+11 0.779 -7.520e+02 / low / 2.9500e+44 -7.3500e+00 9.5460e+04 / troe / 4.1400e-01 2.7900e+02 5.4590e+03 1.0000e+10 / !troe fall-off reaction ch3oh(+m)<=>ch2oh+h(+m) 2.690e+16 -0.080 9.894e+04 !rev/ 7.749e+14 -0.247 1.668e+03 / low / 2.3400e+40 -6.3300e+00 1.0310e+05 / troe / 7.7300e-01 6.9300e+02 5.3330e+03 1.0000e+10 / !troe fall-off reaction ch3oh+h<=>ch3o+h2 3.600e+12 0.000 6.095e+03 rev/ 1.677e+11 0.212 5.868e+03 / ch3oh+h<=>ch2oh+h2 1.204e+06 2.400 2.583e+03 rev/ 1.386e+04 2.509 8.871e+03 / ch3oh+o<=>ch2oh+oh 3.880e+05 2.500 3.080e+03 rev/ 2.319e+03 2.590 7.956e+03 / ch3oh+oh<=>ch3o+h2o 5.130e+05 2.130 2.450e+03 rev/ 2.534e+05 2.237 1.712e+04 / ch3oh+oh<=>ch2oh+h2o 1.440e+06 2.000 -8.390e+02 rev/ 1.758e+05 2.003 2.034e+04 / ch3oh+o2<=>ch2oh+ho2 2.050e+13 0.000 4.490e+04 rev/ 1.238e+12 -0.239 -3.501e+03 / ch3oh+ho2<=>ch2oh+h2o2 1.080e+04 2.550 1.053e+04 rev/ 7.195e+04 1.963 8.190e+02 / ch3oh+ch3<=>ch2oh+ch4 3.190e+01 3.170 7.172e+03 rev/ 3.351e+02 2.833 1.500e+04 / ch3o+ch3oh<=>ch2oh+ch3oh 3.000e+11 0.000 4.074e+03 rev/ 7.416e+10 -0.104 1.059e+04 / ch3oh+ch2o<=>ch3o+ch3o 7.981e+12 0.452 8.149e+04 rev/ 6.030e+13 0.000 0.000e+00 / ch3+h(+m)<=>ch4(+m) 1.270e+16 -0.600 3.830e+02 !rev/ 4.631e+18 -0.770 1.055e+05 / low / 2.4770e+33 -4.7600e+00 2.4440e+03 / troe / 7.8300e-01 7.4000e+01 2.9400e+03 6.9600e+03 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ ch4+h<=>ch3+h2 6.140e+05 2.500 9.587e+03 rev/ 6.730e+02 2.946 8.047e+03 / ch4+oh<=>ch3+h2o 5.830e+04 2.600 2.190e+03 rev/ 6.776e+02 2.940 1.554e+04 / ch4+o<=>ch3+oh 1.020e+09 1.500 8.600e+03 rev/ 5.804e+05 1.927 5.648e+03 / ch4+ho2<=>ch3+h2o2 1.130e+01 3.740 2.101e+04 rev/ 7.166e+00 3.491 3.468e+03 / ch4+ch2<=>ch3+ch3 2.460e+06 2.000 8.270e+03 rev/ 1.736e+06 1.868 1.298e+04 / ch3+oh<=>ch2o+h2 8.000e+09 0.500 -1.755e+03 rev/ 1.066e+12 0.322 6.821e+04 / ch3+oh<=>ch2(s)+h2o 4.508e+17 -1.340 1.417e+03 rev/ 1.654e+16 -0.855 1.039e+03 / ch3+oh<=>ch3o+h 6.943e+07 1.343 1.120e+04 rev/ 1.500e+12 0.500 -1.100e+02 / ch3+oh<=>ch2oh+h 3.090e+07 1.596 4.506e+03 rev/ 1.650e+11 0.650 -2.840e+02 / ch3+oh<=>ch2+h2o 5.600e+07 1.600 5.420e+03 rev/ 9.224e+05 2.072 1.406e+04 / ch3+ho2<=>ch3o+oh 1.000e+12 0.269 -6.875e+02 rev/ 6.190e+12 0.147 2.455e+04 / ch3+ho2<=>ch4+o2 1.160e+05 2.230 -3.022e+03 rev/ 2.018e+07 2.132 5.321e+04 / ch3+o<=>ch2o+h 5.540e+13 0.050 -1.360e+02 rev/ 3.830e+15 -0.147 6.841e+04 / ch3+o2<=>ch3o+o 7.546e+12 0.000 2.832e+04 rev/ 4.718e+14 -0.451 2.880e+02 / ch3+o2<=>ch2o+oh 2.641e+00 3.283 8.105e+03 rev/ 5.285e-01 3.477 5.992e+04 / ch3+o2(+m)<=>ch3o2(+m) 7.812e+09 0.900 0.000e+00 !rev/ 5.655e+15 -0.313 3.333e+04 / low / 6.8500e+24 -3.0000e+00 0.0000e+00 / troe / 6.0000e-01 1.0000e+03 7.0000e+01 1.7000e+03 / !troe fall-off reaction ch3o2+ch2o<=>ch3o2h+hco 1.990e+12 0.000 1.166e+04 rev/ 1.323e+14 -0.853 9.259e+03 / ch4+ch3o2<=>ch3+ch3o2h 1.810e+11 0.000 1.848e+04 rev/ 2.233e+12 -0.694 -6.550e+02 / ch3oh+ch3o2<=>ch2oh+ch3o2h 1.810e+12 0.000 1.371e+04 rev/ 2.346e+14 -1.031 2.404e+03 / ch3o2+ch3<=>ch3o+ch3o 5.080e+12 0.000 -1.411e+03 rev/ 1.967e+12 0.176 2.807e+04 / ch3o2+ho2<=>ch3o2h+o2 2.470e+11 0.000 -1.570e+03 rev/ 5.302e+14 -0.792 3.552e+04 / ch3o2+ch3o2<=>ch2o+ch3oh+o2 3.110e+14 -1.610 -1.051e+03 rev/ 0.000e+00 0.000 0.000e+00 / ch3o2+ch3o2<=>o2+ch3o+ch3o 1.400e+16 -1.610 1.860e+03 rev/ 0.000e+00 0.000 0.000e+00 / ch3o2+h<=>ch3o+oh 9.600e+13 0.000 0.000e+00 rev/ 1.720e+09 1.019 4.078e+04 / ch3o2+o<=>ch3o+o2 3.600e+13 0.000 0.000e+00 rev/ 2.229e+11 0.628 5.752e+04 / ch3o2+oh<=>ch3oh+o2 6.000e+13 0.000 0.000e+00 rev/ 1.536e+13 0.434 5.916e+04 / ch3o2h<=>ch3o+oh 6.310e+14 0.000 4.230e+04 rev/ 2.514e+06 1.883 -2.875e+03 / !Based on GRI mech and JetSurf reaction should have an "M" in it: WJP ch2(s)+m<=>ch2+m 1.000e+13 0.000 0.000e+00 !ch2(s)<=>ch2 1.000e+13 0.000 0.000e+00 rev/ 4.488e+12 -0.013 9.020e+03 / ch2(s)+ch4<=>ch3+ch3 1.600e+13 0.000 -5.700e+02 rev/ 5.067e+12 -0.145 1.316e+04 / ch2(s)+o2<=>co+oh+h 7.000e+13 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / ch2(s)+h2<=>ch3+h 7.000e+13 0.000 0.000e+00 rev/ 2.022e+16 -0.591 1.527e+04 / ch2(s)+h<=>ch2+h 3.000e+13 0.000 0.000e+00 rev/ 1.346e+13 -0.013 9.020e+03 / ch2(s)+h<=>ch+h2 3.000e+13 0.000 0.000e+00 rev/ 6.948e+13 -0.253 1.248e+04 / ch2(s)+o<=>co+h+h 3.000e+13 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / ch2(s)+oh<=>ch2o+h 3.000e+13 0.000 0.000e+00 rev/ 1.154e+18 -0.770 8.523e+04 / ch2(s)+co2<=>ch2o+co 3.000e+12 0.000 0.000e+00 rev/ 4.366e+10 0.421 5.981e+04 / ch2+h(+m)<=>ch3(+m) 2.500e+16 -0.800 0.000e+00 !rev/ 6.432e+18 -1.103 1.098e+05 / low / 3.2000e+27 -3.1400e+00 1.2300e+03 / troe / 6.8000e-01 7.8000e+01 1.9950e+03 5.5900e+03 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ ch2+o2<=>ch2o+o 2.400e+12 0.000 1.500e+03 rev/ 5.955e+14 -0.365 6.098e+04 / ch2+o2<=>co2+h+h 5.800e+12 0.000 1.500e+03 rev/ 0.000e+00 0.000 0.000e+00 / ch2+o2<=>co+oh+h 5.000e+12 0.000 1.500e+03 rev/ 0.000e+00 0.000 0.000e+00 / ch2+o<=>co+h+h 5.000e+13 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / ch2+h<=>ch+h2 1.000e+18 -1.560 0.000e+00 rev/ 5.160e+18 -1.800 3.460e+03 / dup ch2+oh<=>ch+h2o 1.130e+07 2.000 3.000e+03 rev/ 6.183e+08 1.655 2.135e+04 / ch+o2<=>hco+o 3.300e+13 0.000 0.000e+00 rev/ 9.371e+12 0.161 7.121e+04 / c+oh<=>co+h 5.000e+13 0.000 0.000e+00 rev/ 1.356e+15 0.000 1.543e+05 / c+o2<=>co+o 5.000e+13 0.000 0.000e+00 rev/ 1.070e+14 0.000 1.382e+05 / ch+h<=>c+h2 5.000e+13 0.000 0.000e+00 rev/ 2.043e+14 0.000 2.382e+04 / ch+o<=>co+h 5.700e+13 0.000 0.000e+00 rev/ 2.774e+15 0.000 1.760e+05 / ch+oh<=>hco+h 3.000e+13 0.000 0.000e+00 rev/ 5.069e+14 0.000 8.811e+04 / ch2+h<=>ch+h2 2.700e+11 0.670 2.570e+04 rev/ 1.897e+11 0.670 2.873e+04 / dup ch+h2o<=>h+ch2o 1.713e+13 0.000 -7.550e+02 rev/ 8.372e+14 0.000 5.752e+04 / ch+co2<=>hco+co 1.700e+12 0.000 6.850e+02 rev/ 2.565e+11 0.000 6.646e+04 / ch3+ch3(+m)<=>c2h6(+m) 9.214e+16 -1.170 6.358e+02 !rev/ 1.904e+25 -2.604 9.168e+04 / low / 1.1350e+36 -5.2460e+00 1.7050e+03 / troe / 4.0500e-01 1.1200e+03 6.9600e+01 1.0000e+10 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ c2h5+h(+m)<=>c2h6(+m) 5.210e+17 -0.990 1.580e+03 !rev/ 2.254e+21 -1.396 1.029e+05 / low / 1.9900e+41 -7.0800e+00 6.6850e+03 / troe / 8.4200e-01 1.2500e+02 2.2190e+03 6.8820e+03 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ c2h6+h<=>c2h5+h2 1.150e+08 1.900 7.530e+03 rev/ 1.062e+04 2.582 9.760e+03 / c2h6+o<=>c2h5+oh 3.550e+06 2.400 5.830e+03 rev/ 1.702e+02 3.063 6.648e+03 / c2h6+oh<=>c2h5+h2o 1.480e+07 1.900 9.500e+02 rev/ 1.450e+04 2.476 1.807e+04 / c2h6+o2<=>c2h5+ho2 6.030e+13 0.000 5.187e+04 rev/ 2.921e+10 0.334 -5.930e+02 / c2h6+ch3<=>c2h5+ch4 1.510e-07 6.000 6.047e+03 rev/ 1.273e-08 6.236 9.817e+03 / c2h6+ho2<=>c2h5+h2o2 3.460e+01 3.610 1.692e+04 rev/ 1.849e+00 3.597 3.151e+03 / c2h6+ch3o2<=>c2h5+ch3o2h 1.940e+01 3.640 1.710e+04 rev/ 2.017e+01 3.182 1.734e+03 / c2h6+ch3o<=>c2h5+ch3oh 2.410e+11 0.000 7.090e+03 rev/ 4.779e+08 0.469 9.547e+03 / c2h6+ch<=>c2h5+ch2 1.100e+14 0.000 -2.600e+02 rev/ 1.969e+09 0.921 -1.490e+03 / ch2(s)+c2h6<=>ch3+c2h5 1.200e+14 0.000 0.000e+00 rev/ 3.203e+12 0.091 1.750e+04 / c2h4+h(+m)<=>c2h5(+m) 1.081e+12 0.454 1.822e+03 !rev/ 1.946e+12 0.334 3.731e+04 / low / 1.2000e+42 -7.6200e+00 6.9700e+03 / troe / 9.7500e-01 2.1000e+02 9.8400e+02 4.3740e+03 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ h2+ch3o2<=>h+ch3o2h 1.500e+14 0.000 2.603e+04 rev/ 1.688e+18 -1.140 8.434e+03 / c2h5+c2h3<=>c2h4+c2h4 6.859e+11 0.110 -4.300e+03 rev/ 4.820e+14 0.000 7.153e+04 / ch3+c2h5<=>ch4+c2h4 1.180e+04 2.450 -2.921e+03 rev/ 2.390e+06 2.400 6.669e+04 / c2h5+h<=>ch3+ch3 9.690e+13 0.000 2.200e+02 rev/ 2.029e+09 1.028 1.051e+04 / c2h5+h<=>c2h4+h2 2.000e+12 0.000 0.000e+00 rev/ 4.440e+11 0.396 6.807e+04 / c2h5+o<=>ch3cho+h 1.100e+14 0.000 0.000e+00 rev/ 1.033e+17 -0.500 7.742e+04 / c2h5+ho2<=>c2h5o+oh 1.100e+13 0.000 0.000e+00 rev/ 9.680e+15 -0.723 2.765e+04 / ch3o2+c2h5<=>ch3o+c2h5o 8.000e+12 0.000 -1.000e+03 rev/ 4.404e+14 -0.425 3.089e+04 / c2h5o+o2<=>ch3cho+ho2 4.280e+10 0.000 1.097e+03 rev/ 1.322e+08 0.615 3.413e+04 / c2h5o<=>ch3+ch2o 1.321e+20 -2.018 2.075e+04 rev/ 3.000e+11 0.000 6.336e+03 / c2h5o<=>ch3cho+h 5.428e+15 -0.687 2.223e+04 rev/ 8.000e+12 0.000 6.400e+03 / c2h5o2<=>c2h5+o2 1.312e+62 -14.784 4.918e+04 rev/ 2.876e+56 -13.820 1.462e+04 / c2h4o2h<=>c2h5+o2 4.374e+47 -12.115 3.102e+04 rev/ 1.814e+45 -11.500 1.460e+04 / c2h5+o2<=>c2h4+ho2 7.561e+14 -1.010 4.749e+03 rev/ 8.802e+14 -0.962 1.813e+04 / dup c2h5+o2<=>c2h4+ho2 4.000e-01 3.880 1.362e+04 rev/ 4.656e-01 3.928 2.700e+04 / dup c2h5+o2<=>c2h4o1-2+oh 1.626e+11 -0.310 6.150e+03 rev/ 3.633e+13 -0.626 3.984e+04 / c2h5+o2<=>ch3cho+oh 8.265e+02 2.410 5.285e+03 rev/ 2.247e+03 2.301 6.597e+04 / c2h5o2<=>c2h4o2h 2.276e+39 -8.479 4.517e+04 rev/ 1.203e+36 -8.130 2.702e+04 / c2h5o2<=>ch3cho+oh 2.520e+41 -10.200 4.371e+04 rev/ 1.502e+36 -9.345 6.984e+04 / c2h5o2<=>c2h4+ho2 1.815e+38 -8.450 3.789e+04 rev/ 4.632e+32 -7.438 1.670e+04 / c2h5o2<=>c2h4o1-2+oh 4.000e+43 -10.460 4.558e+04 rev/ 1.959e+40 -9.812 4.471e+04 / c2h4o2h<=>c2h4o1-2+oh 8.848e+30 -6.080 2.066e+04 rev/ 8.199e+30 -5.781 3.793e+04 / c2h4o2h<=>c2h4+ho2 3.980e+34 -7.250 2.325e+04 rev/ 1.922e+32 -6.587 2.021e+04 / c2h4o2h<=>ch3cho+oh 1.188e+34 -9.020 2.921e+04 rev/ 1.339e+32 -8.514 7.348e+04 / c2h4o1-2<=>ch3+hco 3.630e+13 0.000 5.720e+04 rev/ 1.006e+04 1.549 -2.750e+03 / c2h4o1-2<=>ch3cho 7.407e+12 0.000 5.380e+04 rev/ 9.013e+10 0.207 8.080e+04 / c2h4o1-2+oh<=>c2h3o1-2+h2o 1.780e+13 0.000 3.610e+03 rev/ 1.347e+10 0.693 2.474e+04 / c2h4o1-2+h<=>c2h3o1-2+h2 8.000e+13 0.000 9.680e+03 rev/ 5.710e+09 0.799 1.592e+04 / c2h4o1-2+ho2<=>c2h3o1-2+h2o2 1.130e+13 0.000 3.043e+04 rev/ 4.666e+11 0.104 2.067e+04 / c2h4o1-2+ch3o2<=>c2h3o1-2+ch3o2h 1.130e+13 0.000 3.043e+04 rev/ 9.078e+12 -0.341 1.907e+04 / c2h4o1-2+ch3<=>c2h3o1-2+ch4 1.070e+12 0.000 1.183e+04 rev/ 6.967e+10 0.353 1.961e+04 / c2h4o1-2+ch3o<=>c2h3o1-2+ch3oh 1.200e+11 0.000 6.750e+03 rev/ 1.839e+08 0.586 1.322e+04 / c2h3o1-2<=>ch3co 8.500e+14 0.000 1.400e+04 rev/ 1.002e+14 0.041 4.871e+04 / c2h3o1-2<=>ch2cho 1.000e+14 0.000 1.400e+04 rev/ 1.245e+15 -0.375 4.401e+04 / ch3cho<=>ch3+hco 7.687e+20 -1.342 8.695e+04 rev/ 1.750e+13 0.000 0.000e+00 / ch3cho+h<=>ch3co+h2 2.370e+13 0.000 3.642e+03 rev/ 1.639e+10 0.633 1.760e+04 / ch3cho+o<=>ch3co+oh 5.940e+12 0.000 1.868e+03 rev/ 2.133e+09 0.614 1.441e+04 / ch3cho+oh<=>ch3co+h2o 3.370e+12 0.000 -6.190e+02 rev/ 2.472e+10 0.527 2.823e+04 / ch3cho+o2<=>ch3co+ho2 3.010e+13 0.000 3.915e+04 rev/ 1.092e+11 0.285 -1.588e+03 / ch3cho+ch3<=>ch3co+ch4 7.080e-04 4.580 1.966e+03 rev/ 4.468e-04 4.767 1.746e+04 / ch3cho+ho2<=>ch3co+h2o2 3.010e+12 0.000 1.192e+04 rev/ 1.205e+12 -0.062 9.877e+03 / ch3o2+ch3cho<=>ch3o2h+ch3co 3.010e+12 0.000 1.192e+04 rev/ 2.344e+13 -0.507 8.282e+03 / ch3cho+oh<=>ch3+hocho 3.000e+15 -1.076 0.000e+00 rev/ 2.371e+16 -1.277 2.375e+04 / ch3cho+oh<=>ch2cho+h2o 1.720e+05 2.400 8.150e+02 rev/ 1.332e+05 2.511 2.495e+04 / ch3co(+m)<=>ch3+co(+m) 3.000e+12 0.000 1.672e+04 !rev/ 2.976e+06 1.365 4.049e+03 / low / 1.2000e+15 0.0000e+00 1.2518e+04 / !lindemann fall-off reaction ch3co+h<=>ch2co+h2 2.000e+13 0.000 0.000e+00 rev/ 1.037e+13 0.201 6.056e+04 / ch3co+o<=>ch2co+oh 2.000e+13 0.000 0.000e+00 rev/ 5.381e+12 0.182 5.914e+04 / ch3co+ch3<=>ch2co+ch4 5.000e+13 0.000 0.000e+00 rev/ 2.364e+16 -0.245 6.210e+04 / ch2cho<=>ch2co+h 4.071e+15 -0.342 5.060e+04 rev/ 5.000e+13 0.000 1.230e+04 / ch2cho+o2<=>ch2o+co+oh 8.950e+13 -0.600 1.012e+04 rev/ 0.000e+00 0.000 0.000e+00 / ch2+co(+m)<=>ch2co(+m) 8.100e+11 0.000 0.000e+00 !rev/ 2.724e+20 -1.743 7.948e+04 / low / 2.6900e+33 -5.1100e+00 7.0950e+03 / troe / 5.9070e-01 2.7500e+02 1.2260e+03 5.1850e+03 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ ch2co+h<=>ch3+co 1.100e+13 0.000 3.400e+03 rev/ 2.400e+12 0.000 4.020e+04 / ch2co+h<=>hcco+h2 2.000e+14 0.000 8.000e+03 rev/ 1.434e+11 0.470 4.520e+03 / ch2co+o<=>ch2+co2 1.750e+12 0.000 1.350e+03 rev/ 2.854e+09 0.809 4.944e+04 / ch2co+o<=>hcco+oh 1.000e+13 0.000 8.000e+03 rev/ 3.723e+09 0.452 3.108e+03 / ch2co+oh<=>hcco+h2o 1.000e+13 0.000 2.000e+03 rev/ 7.604e+10 0.365 1.341e+04 / ch2co+oh<=>ch2oh+co 2.000e+12 0.000 -1.010e+03 rev/ 8.170e+09 0.494 2.453e+04 / ch2(s)+ch2co<=>c2h4+co 1.600e+14 0.000 0.000e+00 rev/ 3.750e+14 0.217 1.034e+05 / hcco+oh<=>h2+co+co 1.000e+14 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / h+hcco<=>ch2(s)+co 1.100e+13 0.000 0.000e+00 rev/ 4.061e+07 1.561 1.854e+04 / hcco+o<=>h+co+co 8.000e+13 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / hcco+o2<=>oh+co+co 4.200e+10 0.000 8.500e+02 rev/ 0.000e+00 0.000 0.000e+00 / hcco+m<=>ch+co+m 6.500e+15 0.000 5.882e+04 rev/ 7.6e22 -1.9 0.0 / !!! rev/ 1.391e+11 1.033 -1.372e+04 / !wjp: rev rate from thermo above collisional ch+ch2o<=>h+ch2co 9.460e+13 0.000 -5.150e+02 rev/ 1.623e+15 0.000 6.906e+04 / ch+hcco<=>co+c2h2 5.000e+13 0.000 0.000e+00 rev/ 1.721e+17 0.000 1.646e+05 / c2h3+h(+m)<=>c2h4(+m) 1.360e+14 0.173 6.600e+02 !rev/ 1.721e+17 -0.057 1.120e+05 / low / 1.4000e+30 -3.8600e+00 3.3200e+03 / troe / 7.8200e-01 2.0750e+02 2.6630e+03 6.0950e+03 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ c2h4(+m)<=>c2h2+h2(+m) 8.000e+12 0.440 8.877e+04 !rev/ 6.183e+09 0.923 4.669e+04 / low / 1.5800e+51 -9.3000e+00 9.7800e+04 / troe / 7.3500e-01 1.8000e+02 1.0350e+03 5.4170e+03 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ c2h4+h<=>c2h3+h2 5.070e+07 1.930 1.295e+04 rev/ 1.602e+04 2.436 5.190e+03 / c2h4+o<=>ch3+hco 8.564e+06 1.880 1.830e+02 rev/ 3.297e+02 2.602 2.614e+04 / c2h4+o<=>ch2cho+h 4.986e+06 1.880 1.830e+02 rev/ 1.541e+09 1.201 1.878e+04 / c2h4+oh<=>c2h3+h2o 1.800e+06 2.000 2.500e+03 rev/ 6.029e+03 2.400 9.632e+03 / c2h4+ch3<=>c2h3+ch4 6.620e+00 3.700 9.500e+03 rev/ 1.908e+00 3.760 3.280e+03 / c2h4+o2<=>c2h3+ho2 4.000e+13 0.000 5.820e+04 rev/ 2.0e+10 0.158 -4.249e+03 / ! wjp: kr from thermo too high at 300k. lowered to 3.e13 from http://kinetics.nist.gov/kinetics/detail?id=1986tsa/ham1087:195 !rev/ 6.626e+10 0.158 -4.249e+03 / c2h4+ch3o<=>c2h3+ch3oh 1.200e+11 0.000 6.750e+03 !rev/ 8.138e+08 0.293 -7.830e+02 / !c2h4+ch3o2<=>c2h3+ch3o2h 2.230e+12 0.000 1.719e+04 !rev/ 7.929e+12 -0.634 -8.167e+03 / ! c2h3+ch3o2h=c2h4+ch3o2 2.017e+01 3.18 1.734e+03 !wjp analogous to c2h5+ch3o2h c2h4+ch3o2<=>c2h3+ch3o2h 8.59 3.754 27132.0 !wjp: from reverse rate above and thermo !c2h4+c2h5o2<=>c2h3+c2h5o2h 2.230e+12 0.000 1.719e+04 !rev/ 7.943e+12 -0.634 -8.163e+03 / !c2h4+ch3co3<=>c2h3+ch3co3h 1.130e+13 0.000 3.043e+04 !rev/ 3.295e+12 -0.136 9.440e+03 / c2h4+ch3o2<=>c2h4o1-2+ch3o 2.820e+12 0.000 1.711e+04 rev/ 3.385e+13 -0.065 4.166e+04 / c2h4+c2h5o2<=>c2h4o1-2+c2h5o 2.820e+12 0.000 1.711e+04 rev/ 7.638e+15 -0.916 4.283e+04 / c2h4+ho2<=>c2h4o1-2+oh 2.230e+12 0.000 1.719e+04 rev/ 4.280e+14 -0.364 3.750e+04 / ch+ch4<=>c2h4+h 6.000e+13 0.000 0.000e+00 rev/ 3.573e+14 0.000 5.548e+04 / ch2(s)+ch3<=>c2h4+h 2.000e+13 0.000 0.000e+00 rev/ 6.128e+19 -1.223 7.305e+04 / c2h2+h(+m)<=>c2h3(+m) 5.600e+12 0.000 2.400e+03 !rev/ 2.289e+12 0.023 3.672e+04 / low / 3.8000e+40 -7.2700e+00 7.2200e+03 / troe / 7.5100e-01 9.8500e+01 1.3020e+03 4.1670e+03 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ c2h3+o2<=>c2h2+ho2 2.120e-06 6.000 9.484e+03 rev/ 1.087e-05 5.905 2.403e+04 / c2h3+o2<=>ch2o+hco 8.500e+28 -5.312 6.500e+03 rev/ 3.994e+27 -4.883 9.345e+04 / c2h3+o2<=>ch2cho+o 5.500e+14 -0.611 5.260e+03 rev/ 3.000e+18 -1.386 1.630e+04 / ch3+c2h3<=>ch4+c2h2 3.920e+11 0.000 0.000e+00 rev/ 3.497e+14 -0.193 7.078e+04 / c2h3+h<=>c2h2+h2 9.640e+13 0.000 0.000e+00 rev/ 9.427e+13 0.253 6.924e+04 / c2h3+oh<=>c2h2+h2o 5.000e+12 0.000 0.000e+00 rev/ 5.184e+13 0.147 8.413e+04 / c2h+h(+m)<=>c2h2(+m) 1.000e+17 0.000 0.000e+00 !rev/ 3.157e+20 -0.539 1.329e+05 / low / 3.7500e+33 -4.8000e+00 1.9000e+03 / troe / 6.4600e-01 1.3200e+02 1.3150e+03 5.5660e+03 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ c2h2+o2<=>hcco+oh 2.000e+08 1.500 3.010e+04 rev/ 2.039e+06 1.541 3.227e+04 / o+c2h2<=>c2h+oh 4.600e+19 -1.400 2.895e+04 rev/ 9.e13 0.0 0.0 / !WJP Correct reverse rate. It is 20 times collisional at 300K !rev/ 3.023e+15 -0.604 -1.782e+03 / c2h2+o<=>ch2+co 6.940e+06 2.000 1.900e+03 rev/ 4.050e+01 3.198 4.836e+04 / c2h2+o<=>hcco+h 1.350e+07 2.000 1.900e+03 rev/ 4.755e+07 1.650 2.080e+04 / c2h2+oh<=>c2h+h2o 3.370e+07 2.000 1.400e+04 rev/ 4.524e+04 2.709 -4.280e+02 / c2h2+oh<=>ch2co+h 3.236e+13 0.000 1.200e+04 rev/ 3.061e+17 -0.802 3.579e+04 / c2h2+oh<=>ch3+co 4.830e-04 4.000 -2.000e+03 rev/ 3.495e-06 4.638 5.212e+04 / c2h5oh(+m)<=>ch2oh+ch3(+m) 2.000e+23 -1.680 9.640e+04 !rev/ 8.383e+14 -0.218 7.018e+03 / low / 3.1100e+85 -1.8840e+01 1.1310e+05 / troe / 5.0000e-01 5.5000e+02 8.2500e+02 6.1000e+03 / !troe fall-off reaction h2/2/ h2o/5/ co/2/ co2/3/ c2h5oh(+m)<=>c2h5+oh(+m) 2.400e+23 -1.620 9.954e+04 !rev/ 8.998e+15 -0.240 4.653e+03 / low / 5.1100e+85 -1.8800e+01 1.1877e+05 / troe / 5.0000e-01 6.5000e+02 8.0000e+02 1.0000e+15 / !troe fall-off reaction h2/2/ h2o/5/ co/2/ co2/3/ c2h5oh(+m)<=>c2h4+h2o(+m) 1.320e+05 2.520 6.066e+04 !rev/ 1.165e-02 4.190 4.874e+04 / low / 3.0900e+55 -1.0920e+01 6.2644e+04 / troe / 8.9700e-01 1.0000e+10 1.0000e+00 5.0000e+09 / !troe fall-off reaction h2o/5/ c2h5oh(+m)<=>ch3cho+h2(+m) 7.240e+11 0.095 9.101e+04 !rev/ 4.912e+07 0.994 7.496e+04 / low / 4.4600e+87 -1.9420e+01 1.1558e+05 / troe / 9.0000e-01 9.0000e+02 1.1000e+03 3.5000e+03 / !troe fall-off reaction h2o/5/ c2h5oh+o2<=>sc2h4oh+ho2 1.500e+13 0.000 5.015e+04 rev/ 1.946e+11 0.089 4.879e+03 / c2h5oh+oh<=>sc2h4oh+h2o 5.560e+10 0.500 -3.800e+02 rev/ 1.458e+09 0.831 2.393e+04 / c2h5oh+oh<=>c2h5o+h2o 1.500e+10 0.800 2.534e+03 rev/ 7.320e+09 0.906 1.721e+04 / c2h5oh+h<=>sc2h4oh+h2 1.790e+05 2.530 3.420e+03 rev/ 4.429e+02 2.967 1.284e+04 / c2h5oh+h<=>c2h5o+h2 5.360e+04 2.530 4.405e+03 rev/ 2.467e+03 2.742 4.188e+03 / c2h5oh+ho2<=>sc2h4oh+h2o2 6.000e+12 0.000 1.600e+04 rev/ 8.589e+12 -0.258 9.419e+03 / c2h5oh+ho2<=>c2h5o+h2o2 2.500e+12 0.000 2.400e+04 rev/ 6.658e+13 -0.483 7.782e+03 / c2h5oh+ch3o2<=>sc2h4oh+ch3o2h 8.200e+03 2.550 1.075e+04 rev/ 2.284e+05 1.847 2.574e+03 / c2h5oh+ch3o2<=>c2h5o+ch3o2h 2.500e+12 0.000 2.400e+04 rev/ 1.295e+15 -0.927 6.187e+03 / c2h5oh+o<=>sc2h4oh+oh 1.450e+05 2.470 8.760e+02 rev/ 1.862e+02 2.888 8.884e+03 / c2h5oh+o<=>c2h5o+oh 1.460e-03 4.730 1.727e+03 rev/ 3.488e-05 4.924 9.800e+01 / c2h5oh+ch3<=>sc2h4oh+ch4 1.993e+01 3.370 7.634e+03 rev/ 4.498e+01 3.361 1.859e+04 / c2h5oh+ch3<=>c2h5o+ch4 2.035e+00 3.570 7.721e+03 rev/ 8.545e+01 3.336 9.044e+03 / c2h5oh+c2h5<=>sc2h4oh+c2h6 5.000e+10 0.000 1.040e+04 rev/ 6.995e+10 0.000 2.399e+00 / sc2h4oh+m<=>ch3cho+h+m 1.000e+14 0.000 2.500e+04 rev/ 2.742e+12 0.462 -4.700e+02 / sc2h4oh+o2<=>ch3cho+ho2 3.810e+06 2.000 1.641e+03 rev/ 2.190e+05 2.390 2.504e+04 / ch3coch3(+m)<=>ch3co+ch3(+m) 7.108e+21 -1.570 8.468e+04 !rev/ 1.000e+13 0.000 3.000e+00 / low / 7.0130e+89 -2.0380e+01 1.0715e+05 / troe / 8.6300e-01 1.0000e+10 4.1640e+02 3.2900e+09 / !troe fall-off reaction ch3coch3+oh<=>ch3coch2+h2o 1.250e+05 2.483 4.450e+02 rev/ 8.620e+04 2.322 2.471e+04 / ch3coch3+h<=>ch3coch2+h2 9.800e+05 2.430 5.160e+03 rev/ 6.374e+04 2.375 1.453e+04 / ch3coch3+o<=>ch3coch2+oh 5.130e+11 0.211 4.890e+03 rev/ 1.732e+10 0.137 1.285e+04 / ch3coch3+ch3<=>ch3coch2+ch4 3.960e+11 0.000 9.784e+03 rev/ 2.350e+13 -0.501 2.069e+04 / ch3coch3+ch3o<=>ch3coch2+ch3oh 4.340e+11 0.000 6.460e+03 rev/ 6.060e+11 -0.268 1.606e+04 / ch3coch3+o2<=>ch3coch2+ho2 6.030e+13 0.000 4.850e+04 rev/ 2.057e+13 -0.403 3.181e+03 / ch3coch3+ho2<=>ch3coch2+h2o2 1.700e+13 0.000 2.046e+04 rev/ 6.397e+14 -0.750 1.383e+04 / ch3coch3+ch3o2<=>ch3coch2+ch3o2h 1.700e+13 0.000 2.046e+04 rev/ 1.245e+16 -1.195 1.223e+04 / ch3coch2<=>ch2co+ch3 1.000e+14 0.000 3.100e+04 rev/ 1.000e+11 0.000 6.000e+03 / !rev/ 4.242e+08 1.740 -4.342e+03 / c2h3cho<=>c2h3+hco 2.003e+24 -2.135 1.034e+05 rev/ 1.810e+13 0.000 0.000e+00 / c2h3cho+h<=>c2h3co+h2 1.340e+13 0.000 3.300e+03 rev/ 3.311e+10 0.613 2.268e+04 / c2h3cho+o<=>c2h3co+oh 5.940e+12 0.000 1.868e+03 rev/ 7.618e+09 0.594 1.984e+04 / c2h3cho+oh<=>c2h3co+h2o 9.240e+06 1.500 -9.620e+02 rev/ 2.420e+05 2.007 3.331e+04 / c2h3cho+o2<=>c2h3co+ho2 1.005e+13 0.000 4.070e+04 rev/ 1.302e+11 0.265 5.391e+03 / c2h3cho+ho2<=>c2h3co+h2o2 3.010e+12 0.000 1.192e+04 rev/ 4.303e+12 -0.082 1.530e+04 / c2h3cho+ch3<=>c2h3co+ch4 2.608e+06 1.780 5.911e+03 rev/ 5.878e+06 1.947 2.683e+04 / c2h3cho+c2h3<=>c2h3co+c2h4 1.740e+12 0.000 8.440e+03 rev/ 1.000e+13 0.000 2.800e+04 / c2h3cho+ch3o<=>c2h3co+ch3oh 1.000e+12 0.000 3.300e+03 rev/ 5.304e+10 0.401 2.291e+04 / c2h3cho+ch3o2<=>c2h3co+ch3o2h 3.010e+12 0.000 1.192e+04 rev/ 8.371e+13 -0.527 1.371e+04 / c2h3co<=>c2h3+co 1.370e+21 -2.179 3.941e+04 rev/ 1.510e+11 0.000 4.810e+03 / !rev/ 2.239e+13 0.617 -2.877e+03 / !rev/ 1.183e+08 1.934 -3.952e+03 / !rev/ 1.321e+03 2.525 4.968e+04 / !rev/ 3.000e+13 0.000 0.000e+00 / c3h8(+m)<=>ch3+c2h5(+m) 1.290e+37 -5.840 9.738e+04 !rev/ 1.179e+27 -3.993 7.323e+03 / low / 5.6400e+74 -1.5740e+01 9.8714e+04 / troe / 3.1000e-01 5.0000e+01 3.0000e+03 9.0000e+03 / !troe fall-off reaction h2/2/ h2o/6/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ c3h8<=>nc3h7+h 3.750e+17 -0.357 1.012e+05 rev/ 1.000e+14 0.000 0.000e+00 / c3h8<=>ic3h7+h 2.377e+18 -0.671 9.868e+04 rev/ 1.000e+14 0.000 0.000e+00 / c3h8+o2<=>ic3h7+ho2 2.000e+13 0.000 4.964e+04 rev/ 1.764e+09 0.599 -1.690e+02 / c3h8+o2<=>nc3h7+ho2 6.000e+13 0.000 5.229e+04 rev/ 3.354e+10 0.285 -5.900e+01 / h+c3h8<=>h2+ic3h7 1.300e+06 2.400 4.471e+03 rev/ 2.186e+01 3.347 9.351e+03 / h+c3h8<=>h2+nc3h7 1.330e+06 2.540 6.756e+03 rev/ 1.418e+02 3.173 9.096e+03 / c3h8+o<=>ic3h7+oh 5.490e+05 2.500 3.140e+03 rev/ 4.793e+00 3.428 6.608e+03 / c3h8+o<=>nc3h7+oh 3.710e+06 2.400 5.505e+03 rev/ 2.053e+02 3.014 6.433e+03 / c3h8+oh<=>nc3h7+h2o 1.054e+10 0.970 1.586e+03 rev/ 1.191e+07 1.497 1.882e+04 / c3h8+oh<=>ic3h7+h2o 4.670e+07 1.610 -3.500e+01 rev/ 8.327e+03 2.451 1.974e+04 / c3h8+ho2<=>ic3h7+h2o2 5.880e+04 2.500 1.486e+04 rev/ 5.721e+02 2.752 3.742e+03 / c3h8+ho2<=>nc3h7+h2o2 8.100e+04 2.500 1.669e+04 rev/ 4.995e+03 2.438 3.030e+03 / ch3+c3h8<=>ch4+ic3h7 6.400e+04 2.170 7.520e+03 rev/ 9.819e+02 2.671 1.394e+04 / ch3+c3h8<=>ch4+nc3h7 9.040e-01 3.650 7.154e+03 rev/ 8.791e-02 3.837 1.103e+04 / ic3h7+c3h8<=>nc3h7+c3h8 3.000e+10 0.000 1.290e+04 rev/ 3.000e+10 0.000 1.290e+04 / c2h3+c3h8<=>c2h4+ic3h7 1.000e+11 0.000 1.040e+04 rev/ 1.310e+11 0.000 1.780e+04 / c2h3+c3h8<=>c2h4+nc3h7 1.000e+11 0.000 1.040e+04 rev/ 1.310e+11 0.000 1.780e+04 / c2h5+c3h8<=>c2h6+ic3h7 1.000e+11 0.000 1.040e+04 rev/ 3.630e+10 0.000 9.934e+03 / c2h5+c3h8<=>c2h6+nc3h7 1.000e+11 0.000 1.040e+04 rev/ 3.630e+10 0.000 9.934e+03 / c3h8+c3h5-a<=>nc3h7+c3h6 7.940e+11 0.000 2.050e+04 rev/ 5.372e+16 -1.330 1.340e+04 / c3h8+c3h5-a<=>ic3h7+c3h6 7.940e+11 0.000 1.620e+04 rev/ 5.372e+16 -1.330 9.095e+03 / c3h8+ch3o<=>nc3h7+ch3oh 3.000e+11 0.000 7.000e+03 rev/ 1.220e+10 0.000 9.182e+03 / c3h8+ch3o<=>ic3h7+ch3oh 3.000e+11 0.000 7.000e+03 rev/ 1.220e+10 0.000 9.182e+03 / ch3o2+c3h8<=>ch3o2h+nc3h7 8.100e+04 2.500 1.669e+04 rev/ 9.718e+04 1.993 1.435e+03 / ch3o2+c3h8<=>ch3o2h+ic3h7 5.880e+04 2.500 1.486e+04 rev/ 1.113e+04 2.307 2.147e+03 / ic3h7<=>h+c3h6 6.919e+13 -0.025 3.769e+04 rev/ 2.640e+13 0.000 2.160e+03 / ic3h7+h<=>c2h5+ch3 2.000e+13 0.000 0.000e+00 rev/ 4.344e+07 1.176 8.620e+03 / ic3h7+o2<=>c3h6+ho2 4.500e-19 0.000 5.020e+03 rev/ 2.000e-19 0.000 1.750e+04 / ic3h7+oh<=>c3h6+h2o 2.410e+13 0.000 0.000e+00 rev/ 2.985e+12 0.570 8.382e+04 / ic3h7+o<=>ch3coch3+h 4.818e+13 0.000 0.000e+00 rev/ 1.293e+16 -0.190 7.938e+04 / ic3h7+o<=>ch3cho+ch3 4.818e+13 0.000 0.000e+00 rev/ 1.279e+11 0.800 8.648e+04 / !nc3h7<=>ch3+c2h4 9.970e+40 -8.600 4.143e+04 !rev/ 1.898e+34 -6.990 1.710e+04 / !nc3h7<=>h+c3h6 8.780e+39 -8.100 4.658e+04 !rev/ 2.070e+37 -7.390 1.202e+04 / ! ! checked on nist 2006cur250-275 ! nc3h7<=>ch3+c2h4 9.24e10 0.87 3.05e04 nc3h7<=>h+c3h6 4.14e12 0.17 3.56e04 ! nc3h7+o2<=>c3h6+ho2 3.000e-19 0.000 3.000e+03 rev/ 2.000e-19 0.000 1.750e+04 / c3h6<=>c2h3+ch3 2.730e+62 -13.280 1.232e+05 rev/ 6.822e+53 -11.779 2.055e+04 / c3h6<=>c3h5-a+h 2.010e+61 -13.260 1.185e+05 rev/ 2.041e+61 -13.520 3.061e+04 / c3h6<=>c3h5-s+h 7.710e+69 -16.090 1.400e+05 rev/ 2.551e+67 -15.867 2.869e+04 / c3h6<=>c3h5-t+h 5.620e+71 -16.580 1.393e+05 rev/ 4.260e+68 -16.164 3.008e+04 / c3h6+o<=>c2h5+hco 1.580e+07 1.760 -1.216e+03 rev/ 9.188e+01 2.725 2.311e+04 / c3h6+o<=>ch2co+ch3+h 2.500e+07 1.760 7.600e+01 rev/ 0.000e+00 0.000 0.000e+00 / c3h6+o=>ch3chco+h+h 2.500e+07 1.760 7.600e+01 ! wjp: kr from thermo above collisional for this global rxn !c3h6+o<=>ch3chco+h+h 2.500e+07 1.760 7.600e+01 !rev/ 0.000e+00 0.000 0.000e+00 / c3h6+o<=>c3h5-a+oh 5.240e+11 0.700 5.884e+03 rev/ 1.104e+11 0.697 2.015e+04 / c3h6+o<=>c3h5-s+oh 1.200e+11 0.700 8.959e+03 rev/ 8.239e+07 1.180 -2.070e+02 / c3h6+o<=>c3h5-t+oh 6.030e+10 0.700 7.632e+03 rev/ 9.483e+06 1.373 5.760e+02 / c3h6+oh<=>c3h5-a+h2o 3.120e+06 2.000 -2.980e+02 rev/ 1.343e+07 1.909 3.027e+04 / c3h6+oh<=>c3h5-s+h2o 2.110e+06 2.000 2.778e+03 rev/ 2.959e+04 2.393 9.916e+03 / c3h6+oh<=>c3h5-t+h2o 1.110e+06 2.000 1.451e+03 rev/ 3.565e+03 2.586 1.070e+04 / c3h6+ho2<=>c3h5-a+h2o2 2.700e+04 2.500 1.234e+04 rev/ 6.341e+06 1.820 1.201e+04 / c3h6+ho2<=>c3h5-s+h2o2 1.800e+04 2.500 2.762e+04 rev/ 1.377e+04 2.304 3.864e+03 / c3h6+ho2<=>c3h5-t+h2o2 9.000e+03 2.500 2.359e+04 rev/ 1.577e+03 2.497 1.941e+03 / c3h6+h<=>c3h5-a+h2 1.730e+05 2.500 2.492e+03 rev/ 7.023e+04 2.515 1.817e+04 / c3h6+h<=>c3h5-s+h2 8.040e+05 2.500 1.228e+04 rev/ 1.063e+03 2.999 4.526e+03 / c3h6+h<=>c3h5-t+h2 4.050e+05 2.500 9.794e+03 rev/ 1.227e+02 3.192 4.150e+03 / c3h6+h<=>c2h4+ch3 2.300e+13 0.000 2.547e+03 rev/ 7.272e+07 1.271 1.120e+04 / c3h6+o2<=>c3h5-a+ho2 4.000e+12 0.000 3.990e+04 rev/ 8.514e+12 -0.333 8.870e+02 / c3h6+o2<=>c3h5-s+ho2 2.000e+12 0.000 6.290e+04 rev/ 1.387e+10 0.151 4.590e+02 / c3h6+o2<=>c3h5-t+ho2 1.400e+12 0.000 6.070e+04 rev/ 2.224e+09 0.344 3.690e+02 / c3h6+ch3<=>c3h5-a+ch4 2.210e+00 3.500 5.675e+03 rev/ 8.184e+02 3.070 2.289e+04 / c3h6+ch3<=>c3h5-s+ch4 1.348e+00 3.500 1.285e+04 rev/ 1.626e+00 3.553 6.635e+03 / c3h6+ch3<=>c3h5-t+ch4 8.400e-01 3.500 1.166e+04 rev/ 2.322e-01 3.746 7.552e+03 / c3h6+c2h5<=>c3h5-a+c2h6 1.000e+11 0.000 9.800e+03 rev/ 5.369e+05 1.330 1.644e+04 / c3h6+ch3o2<=>c3h5-a+ch3o2h 3.240e+11 0.000 1.490e+04 rev/ 2.000e+10 0.000 1.500e+04 / c3h5-a<=>c2h2+ch3 2.397e+48 -9.900 8.208e+04 rev/ 2.610e+46 -9.820 3.695e+04 / c3h5-a<=>c3h4-a+h 4.194e+13 0.216 6.193e+04 rev/ 2.400e+11 0.690 3.007e+03 / c3h5-a+ho2<=>c3h5o+oh 7.000e+12 0.000 -1.000e+03 rev/ 1.605e+12 0.060 1.166e+04 / c3h5-a+ch3o2<=>c3h5o+ch3o 7.000e+12 0.000 -1.000e+03 rev/ 1.990e+15 -0.740 1.702e+04 / c3h5-a+h<=>c3h4-a+h2 1.232e+03 3.035 2.582e+03 rev/ 2.818e+00 3.784 4.722e+04 / c3h5-a+ch3<=>c3h4-a+ch4 1.000e+11 0.000 0.000e+00 rev/ 4.921e+12 0.050 4.778e+04 / c3h5-a+c2h5<=>c2h6+c3h4-a 4.000e+11 0.000 0.000e+00 rev/ 1.802e+12 0.050 4.033e+04 / c3h5-a+c2h5<=>c2h4+c3h6 4.000e+11 0.000 0.000e+00 rev/ 6.937e+16 -1.330 5.280e+04 / c3h5-a+c2h3<=>c2h4+c3h4-a 1.000e+12 0.000 0.000e+00 rev/ 1.624e+13 0.050 4.819e+04 / c3h4-a+c3h6<=>c3h5-a+c3h5-a 4.749e+08 0.734 2.870e+04 rev/ 8.430e+10 0.000 -2.620e+02 / c3h5-a+o2<=>c3h4-a+ho2 2.180e+21 -2.850 3.076e+04 rev/ 2.614e+19 -2.449 2.071e+04 / c3h5-a+o2<=>ch2cho+ch2o 7.140e+15 -1.210 2.105e+04 rev/ 4.944e+16 -1.400 8.862e+04 / c3h5-a+o2<=>c2h3cho+oh 2.470e+13 -0.440 2.302e+04 rev/ 1.989e+13 -0.609 7.514e+04 / c3h5-a+o2<=>c2h2+ch2o+oh 9.720e+29 -5.710 2.145e+04 rev/ 0.000e+00 0.000 0.000e+00 / c3h5-s<=>c2h2+ch3 9.598e+39 -8.170 4.203e+04 rev/ 1.610e+40 -8.580 2.033e+04 / c3h5-s<=>c3h4-p+h 4.187e+15 -0.790 3.748e+04 rev/ 5.800e+12 0.000 3.100e+03 / c3h5-s+o2<=>ch3cho+hco 4.335e+12 0.000 0.000e+00 rev/ 1.611e+17 -1.270 9.653e+04 / c3h5-s+h<=>c3h4-a+h2 3.333e+12 0.000 0.000e+00 rev/ 7.977e+12 0.110 6.886e+04 / c3h5-s+ch3<=>c3h4-a+ch4 1.000e+11 0.000 0.000e+00 rev/ 6.253e+12 0.110 6.934e+04 / c3h5-t<=>c2h2+ch3 2.163e+40 -8.310 4.511e+04 rev/ 1.610e+40 -8.580 2.033e+04 / c3h5-t<=>c3h4-a+h 3.508e+14 -0.440 4.089e+04 rev/ 8.500e+12 0.000 2.000e+03 / c3h5-t<=>c3h4-p+h 1.075e+15 -0.600 3.849e+04 rev/ 6.500e+12 0.000 2.000e+03 / c3h5-t+o2<=>c3h4-a+ho2 1.890e+30 -5.590 1.554e+04 rev/ 3.037e+31 -5.865 2.681e+04 / c3h5-t+o2<=>ch3coch2+o 3.810e+17 -1.360 5.580e+03 rev/ 2.000e+11 0.000 1.750e+04 / c3h5-t+o2<=>ch2o+ch3co 3.710e+25 -3.960 7.043e+03 rev/ 1.872e+27 -4.430 1.012e+05 / c3h5-t+h<=>c3h4-p+h2 3.333e+12 0.000 0.000e+00 rev/ 2.138e+16 -0.880 7.105e+04 / c3h5-t+ch3<=>c3h4-p+ch4 1.000e+11 0.000 0.000e+00 rev/ 1.676e+16 -0.880 7.153e+04 / c3h4-a+m<=>c3h3+h+m 1.143e+17 0.000 7.000e+04 !rev/ 1.798e+15 -0.380 1.061e+04 / rev / 2.0e17 0.0 -1000.0 / !wjp: est. kr from thermo above collisonal. c3h4-a<=>c3h4-p 1.202e+15 0.000 9.240e+04 rev/ 3.222e+18 -0.990 9.659e+04 / c3h4-a+o2<=>c3h3+ho2 4.000e+13 0.000 3.916e+04 rev/ 3.170e+11 -0.086 3.110e+02 / c3h4-a+ho2<=>ch2co+ch2+oh 4.000e+12 0.000 1.900e+04 rev/ 1.000e+00 0.000 0.000e+00 / c3h4-a+oh<=>ch2co+ch3 3.120e+12 0.000 -3.970e+02 rev/ 1.806e+17 -1.380 3.607e+04 / c3h4-a+oh<=>c3h3+h2o 1.000e+07 2.000 1.000e+03 rev/ 1.602e+05 2.157 3.173e+04 / c3h4-a+o<=>c2h4+co 7.800e+12 0.000 1.600e+03 rev/ 3.269e+08 1.252 1.219e+05 / c3h4-a+o<=>c2h2+ch2o 3.000e-03 4.610 -4.243e+03 rev/ 2.320e+02 3.230 8.119e+04 / c3h4-a+h<=>c3h3+h2 2.000e+07 2.000 5.000e+03 rev/ 3.022e+04 2.262 2.084e+04 / c3h4-a+ch3<=>c3h3+ch4 3.670e-02 4.010 6.830e+03 rev/ 5.060e-02 3.826 2.421e+04 / c3h4-a+c3h5-a<=>c3h3+c3h6 2.000e+11 0.000 7.700e+03 rev/ 2.644e+19 -2.710 4.214e+04 / c3h4-a+c2h<=>c3h3+c2h2 1.000e+13 0.000 0.000e+00 rev/ 1.420e+16 -1.380 5.382e+04 / c3h4-p+m<=>c3h3+h+m 1.143e+17 0.000 7.000e+04 !rev/ 6.708e+11 0.610 6.420e+03 / rev / 2.0e17 0.0 -1000.0 / !wjp: est. kr from thermo above collisonal. c3h4-p<=>c2h+ch3 4.200e+16 0.000 1.000e+05 rev/ 1.018e+12 0.610 -1.600e+03 / c3h4-p+o2<=>hcco+oh+ch2 1.000e+07 1.500 3.010e+04 rev/ 1.000e+00 0.000 0.000e+00 / c3h4-p+o2<=>c3h3+ho2 2.000e+13 0.000 4.160e+04 rev/ 6.371e+11 -0.208 1.021e+03 / c3h4-p+ho2<=>c2h4+co+oh 3.000e+12 0.000 1.900e+04 rev/ 1.000e+00 0.000 0.000e+00 / c3h4-p+oh<=>c3h3+h2o 1.000e+07 2.000 1.000e+03 rev/ 6.441e+05 2.034 3.000e+04 / c3h4-p+oh<=>ch2co+ch3 5.000e-04 4.500 -1.000e+03 rev/ 1.079e-02 4.110 3.128e+04 / c3h4-p+o<=>c2h3+hco 3.200e+12 0.000 2.010e+03 rev/ 2.548e+12 -0.390 3.235e+04 / c3h4-p+o<=>hcco+ch3 9.600e+08 1.000 0.000e+00 rev/ 1.430e+04 1.793 2.699e+04 / c3h4-p+o=>hcco+ch2+h 3.200e-19 0.000 2.010e+03 !reverse from thermo is severely above collisional !rev/ 1.000e-30 0.000 0.000e+00 / c3h4-p+o<=>c3h3+oh 7.650e+08 1.500 8.600e+03 rev/ 2.177e+08 1.310 2.247e+04 / c3h4-p+h<=>c3h3+h2 2.000e+07 2.000 5.000e+03 rev/ 1.215e+05 2.140 1.911e+04 / c3h4-p+ch3<=>c3h3+ch4 1.500e+00 3.500 5.600e+03 rev/ 8.313e+00 3.195 2.125e+04 / c3h4-p+c2h<=>c3h3+c2h2 1.000e+12 0.000 0.000e+00 rev/ 5.297e+11 -0.390 4.963e+04 / c3h4-p+c2h3<=>c3h3+c2h4 1.000e+12 0.000 7.700e+03 rev/ 9.541e+11 -0.390 5.245e+04 / c3h4-p+c3h5-a<=>c3h3+c3h6 1.000e+12 0.000 7.700e+03 rev/ 4.931e+16 -1.730 3.795e+04 / c3h3+o<=>ch2o+c2h 1.000e+13 0.000 0.000e+00 rev/ 5.446e+14 0.000 3.161e+04 / c3h3+oh<=>c3h2+h2o 1.000e+13 0.000 0.000e+00 rev/ 1.343e+15 0.000 1.568e+04 / c3h3+o2<=>ch2co+hco 3.010e+10 0.000 2.870e+03 rev/ 4.881e+11 0.000 5.947e+04 / c3h3+ch3<=>c2h5+c2h 4.299e+15 -0.790 4.563e+04 rev/ 1.810e+13 0.000 0.000e+00 / c3h2+o2<=>hco+hcco 5.000e+13 0.000 0.000e+00 rev/ 2.326e+14 -0.214 7.719e+04 / c3h4-a+ho2<=>c2h4+co+oh 1.000e+12 0.000 1.400e+04 rev/ 1.000e+00 0.000 0.000e+00 / c3h4-a+ho2<=>c3h3+h2o2 3.000e+13 0.000 1.400e+04 rev/ 1.551e+16 -1.380 4.400e+04 / c2h2+ch3<=>c3h4-p+h 4.229e+08 1.143 1.209e+04 rev/ 1.000e+14 0.000 4.000e+03 / c2h2+ch3<=>c3h4-a+h 6.740e+19 -2.080 3.159e+04 rev/ 6.407e+25 -3.345 2.177e+04 / c3h3+h<=>c3h2+h2 5.000e+13 0.000 0.000e+00 rev/ 5.999e+07 1.365 4.110e+03 / c3h2+oh<=>c2h2+hco 5.000e+13 0.000 0.000e+00 rev/ 2.282e+16 -0.254 7.502e+04 / c3h2+o2<=>hcco+co+h 5.000e+13 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / ch3chco+oh<=>c2h5+co2 1.730e+12 0.000 -1.010e+03 rev/ 0.000e+00 0.000 0.000e+00 / ch3chco+oh<=>sc2h4oh+co 2.000e+12 0.000 -1.010e+03 rev/ 0.000e+00 0.000 0.000e+00 / ch3chco+h<=>c2h5+co 4.400e+12 0.000 1.459e+03 rev/ 0.000e+00 0.000 0.000e+00 / ch3chco+o<=>ch3cho+co 3.200e+12 0.000 -4.370e+02 rev/ 0.000e+00 0.000 0.000e+00 / ic3h7+ho2<=>ic3h7o+oh 7.000e+12 0.000 -1.000e+03 rev/ 1.051e+16 -0.557 2.732e+04 / ch3o2+ic3h7<=>ch3o+ic3h7o 7.000e+12 0.000 -1.000e+03 rev/ 6.573e+14 -0.258 3.156e+04 / nc3h7o2<=>nc3h7+o2 2.400e+20 -1.616 3.596e+04 rev/ 4.520e+12 0.000 0.000e+00 / ic3h7o2<=>ic3h7+o2 3.132e+22 -2.167 3.816e+04 rev/ 7.540e+12 0.000 0.000e+00 / ic3h7o2+ch3o2<=>ic3h7o+ch3o+o2 1.400e+16 -1.610 1.860e+03 rev/ 0.000e+00 0.000 0.000e+00 / ic3h7o2+c2h5o2<=>ic3h7o+c2h5o+o2 1.400e+16 -1.610 1.860e+03 rev/ 0.000e+00 0.000 0.000e+00 / ic3h7o2+ic3h7o2<=>o2+ic3h7o+ic3h7o 1.400e+16 -1.610 1.860e+03 rev/ 0.000e+00 0.000 0.000e+00 / ic3h7o2+ch3<=>ic3h7o+ch3o 7.000e+12 0.000 -1.000e+03 rev/ 1.145e+11 0.695 2.672e+04 / ic3h7o2+c2h5<=>ic3h7o+c2h5o 7.000e+12 0.000 -1.000e+03 rev/ 1.628e+13 0.094 2.913e+04 / ic3h7o2+ic3h7<=>ic3h7o+ic3h7o 7.000e+12 0.000 -1.000e+03 rev/ 2.778e+13 0.261 2.980e+04 / ic3h7o2+c3h5-a<=>ic3h7o+c3h5o 7.000e+12 0.000 -1.000e+03 rev/ 4.242e+09 0.877 1.414e+04 / !rev/ 1.550e+06 2.406 -4.132e+03 / ic3h7o<=>ch3+ch3cho 5.328e+19 -1.696 1.714e+04 rev/ 1.000e+11 0.000 9.256e+03 / ic3h7o<=>ch3coch3+h 8.663e+14 -0.483 2.008e+04 rev/ 2.000e+12 0.000 7.270e+03 / ic3h7o+o2<=>ch3coch3+ho2 9.090e+09 0.000 3.900e+02 rev/ 1.000e+11 0.000 3.200e+04 / nc3h7o2<=>c3h6ooh1-2 6.000e+11 0.000 2.685e+04 rev/ 1.117e+08 0.583 1.172e+04 / ic3h7o2<=>c3h6ooh2-1 1.800e+12 0.000 2.940e+04 rev/ 1.122e+10 0.119 1.181e+04 / c3h6ooh1-2<=>c3h6+ho2 7.834e+15 -1.300 1.595e+04 rev/ 1.000e+11 0.000 1.100e+04 / c3h6ooh2-1<=>c3h6+ho2 3.239e+18 -2.000 1.897e+04 rev/ 1.000e+11 0.000 1.175e+04 / c3h6ooh1-2<=>c2h4+ch2o+oh 1.310e+33 -7.010 4.812e+04 rev/ 0.000e+00 0.000 0.000e+00 / c3h5o<=>c2h3cho+h 1.000e+14 0.000 2.910e+04 rev/ 1.676e+14 -0.156 1.969e+04 / c3h5o<=>c2h3+ch2o 1.464e+20 -1.968 3.509e+04 rev/ 1.500e+11 0.000 1.060e+04 / c3h5o+o2<=>c2h3cho+ho2 1.000e+12 0.000 6.000e+03 rev/ 1.288e+11 0.000 3.200e+04 / !rev/ 0.000e+00 0.000 0.000e+00 / ic3h7o2<=>c3h6+ho2 1.015e+43 -9.409 4.149e+04 rev/ 1.954e+33 -7.289 1.667e+04 / nc3h7o2<=>c3h6+ho2 5.044e+38 -8.112 4.049e+04 rev/ 1.198e+30 -6.229 2.042e+04 / ! new TROE fits from Wayne (nov 3, 2010) ! ! pc4h9<=>c2h5+c2h4 3.504e+12 0.463 2.947e+04 rev/ 1.320e+04 2.480 6.130e+03 / sc4h9<=>c3h6+ch3 4.803e+10 1.044 3.035e+04 rev/ 1.760e+04 2.480 6.130e+03 / pc4h9<=>c4h8-1+h 2.622e+12 0.253 3.570e+04 rev/ 2.500e+11 0.510 2.620e+03 / sc4h9<=>c4h8-2+h 2.844e+11 0.337 3.552e+04 rev/ 2.500e+11 0.510 2.620e+03 / sc4h9<=>c4h8-1+h 3.027e+11 0.591 3.682e+04 rev/ 4.240e+11 0.510 1.230e+03 / pc4h9+o2<=>c4h8-1+ho2 2.000e-18 0.000 5.000e+03 rev/ 2.000e-19 0.000 1.750e+04 / sc4h9+o2<=>c4h8-1+ho2 2.000e-18 0.000 5.000e+03 rev/ 2.000e-19 0.000 1.750e+04 / sc4h9+o2<=>c4h8-2+ho2 2.000e-18 0.000 5.000e+03 rev/ 2.000e-19 0.000 1.750e+04 / c4h8-1<=>c3h5-a+ch3 5.081e+19 -1.256 7.651e+04 rev/ 1.350e+13 0.000 0.000e+00 / c4h8-1<=>c2h3+c2h5 2.882e+23 -1.990 1.016e+05 rev/ 9.000e+12 0.000 0.000e+00 / c4h8-1<=>h+c4h71-3 3.724e+14 -0.111 8.520e+04 rev/ 5.000e+13 0.000 0.000e+00 / c4h8-1+o2<=>c4h71-3+ho2 2.000e+13 0.000 3.719e+04 rev/ 4.653e+12 0.070 -1.680e+02 / c4h8-1+h<=>c4h71-1+h2 7.810e+05 2.500 1.229e+04 rev/ 2.213e+05 2.360 6.469e+03 / c4h8-1+h<=>c4h71-2+h2 3.900e+05 2.500 5.821e+03 rev/ 2.558e+04 2.550 2.125e+03 / c4h8-1+h<=>c4h71-3+h2 3.376e+05 2.360 2.070e+02 rev/ 4.323e+06 2.100 2.033e+04 / c4h8-1+h<=>c4h71-4+h2 6.651e+05 2.540 6.756e+03 rev/ 3.045e+04 2.540 1.103e+04 / c4h8-1+oh<=>c4h71-1+h2o 2.140e+06 2.000 2.778e+03 rev/ 2.625e+06 1.860 1.212e+04 / c4h8-1+oh<=>c4h71-2+h2o 2.220e+06 2.000 1.451e+03 rev/ 6.304e+05 2.050 1.291e+04 / c4h8-1+oh<=>c4h71-3+h2o 2.764e+04 2.640 -1.919e+03 rev/ 1.532e+06 2.380 3.336e+04 / c4h8-1+oh<=>c4h71-4+h2o 5.270e+09 0.970 1.586e+03 rev/ 1.044e+09 0.970 2.101e+04 / c4h8-1+ch3<=>c4h71-3+ch4 3.690e+00 3.310 4.002e+03 rev/ 1.234e+03 3.050 2.461e+04 / c4h8-1+ch3<=>c4h71-4+ch4 4.520e-01 3.650 7.154e+03 rev/ 5.405e-01 3.650 1.191e+04 / c4h8-1+ho2<=>c4h71-3+h2o2 4.820e+03 2.550 1.053e+04 rev/ 1.586e+06 1.960 1.435e+04 / c4h8-1+ho2<=>c4h71-4+h2o2 2.380e+03 2.550 1.649e+04 rev/ 2.800e+03 2.220 4.460e+03 / c4h8-1+ch3o2<=>c4h71-3+ch3o2h 4.820e+03 2.550 1.053e+04 rev/ 3.303e+06 1.790 1.133e+04 / c4h8-1+ch3o2<=>c4h71-4+ch3o2h 2.380e+03 2.550 1.649e+04 rev/ 5.831e+03 2.040 1.440e+03 / c4h8-1+ch3o<=>c4h71-3+ch3oh 4.000e+01 2.900 8.609e+03 rev/ 2.470e+02 2.670 2.700e+04 / c4h8-1+ch3o<=>c4h71-4+ch3oh 2.170e+11 0.000 6.458e+03 rev/ 4.789e+09 0.020 9.002e+03 / c4h8-1+c3h5-a<=>c4h71-3+c3h6 7.900e+10 0.000 1.240e+04 rev/ 1.000e+11 0.000 1.750e+04 / c4h8-1+c4h6<=>c4h71-3+c4h71-3 2.350e+12 0.000 4.672e+04 rev/ 1.600e+12 0.000 0.000e+00 / c4h8-2<=>h+c4h71-3 2.337e+14 0.143 8.789e+04 rev/ 5.000e+13 0.000 0.000e+00 / c4h8-2+o2<=>c4h71-3+ho2 4.000e+13 0.000 3.939e+04 rev/ 1.350e+13 -0.180 -9.240e+02 / c4h8-2+h<=>c4h71-3+h2 3.460e+05 2.500 2.492e+03 rev/ 6.428e+06 1.990 1.966e+04 / c4h8-2+oh<=>c4h71-3+h2o 6.240e+06 2.000 -2.980e+02 rev/ 5.019e+08 1.490 3.202e+04 / c4h8-2+ch3<=>c4h71-3+ch4 4.420e+00 3.500 5.675e+03 rev/ 2.145e+03 2.990 2.332e+04 / c4h8-2+ho2<=>c4h71-3+h2o2 1.928e+04 2.600 1.391e+04 rev/ 9.205e+06 1.770 1.477e+04 / c4h8-2+ch3o2<=>c4h71-3+ch3o2h 1.928e+04 2.600 1.391e+04 rev/ 1.917e+07 1.590 1.175e+04 / c4h8-2+ch3o<=>c4h71-3+ch3oh 1.800e+01 2.950 1.199e+04 rev/ 1.612e+02 2.470 2.742e+04 / c4h71-1<=>c2h2+c2h5 1.066e+15 -0.560 3.032e+04 rev/ 2.000e+11 0.000 7.800e+03 / c4h71-2<=>c3h4-a+ch3 9.589e+14 -0.710 3.126e+04 rev/ 2.000e+11 0.000 7.800e+03 / c4h71-4<=>c2h4+c2h3 8.766e+12 -0.220 3.629e+04 rev/ 2.000e+11 0.000 7.800e+03 / ! ! c4h71-4<=>c4h6+h 3.00e+13 0.00 3.500e+04 !!!added 1984wei/ben307-333 ! ! c4h72-2<=>c3h4-p+ch3 6.326e+10 0.520 3.002e+04 rev/ 1.000e+11 0.000 7.800e+03 / c4h71-3<=>c4h6+h 1.200e+14 0.000 4.930e+04 rev/ 4.000e+13 0.000 1.300e+03 / c4h71-3+c2h5<=>c4h8-1+c2h4 2.590e+12 0.000 -1.310e+02 rev/ 1.149e+13 0.060 4.944e+04 / c4h71-3+ch3o<=>c4h8-1+ch2o 2.410e+13 0.000 0.000e+00 rev/ 2.482e+12 0.280 6.633e+04 / c4h71-3+o<=>c2h3cho+ch3 6.030e+13 0.000 0.000e+00 rev/ 3.385e+15 -0.780 8.163e+04 / c4h71-3+ho2<=>c4h7o+oh 9.640e+12 0.000 0.000e+00 rev/ 7.290e+15 -1.090 1.553e+04 / c4h71-3+ch3o2<=>c4h7o+ch3o 9.640e+12 0.000 0.000e+00 rev/ 7.120e+17 -1.670 2.029e+04 / c3h5-a+c4h71-3<=>c3h6+c4h6 6.310e+12 0.000 0.000e+00 rev/ 1.000e+10 0.000 5.000e+04 / c4h71-3+o2<=>c4h6+ho2 1.000e+09 0.000 0.000e+00 rev/ 1.000e+11 0.000 1.700e+04 / h+c4h71-3<=>c4h6+h2 3.160e+13 0.000 0.000e+00 rev/ 1.066e+13 0.000 5.681e+04 / c2h5+c4h71-3<=>c4h6+c2h6 3.980e+12 0.000 0.000e+00 rev/ 3.211e+12 0.000 4.984e+04 / c2h3+c4h71-3<=>c2h4+c4h6 3.980e+12 0.000 0.000e+00 rev/ 1.157e+13 0.000 5.771e+04 / c4h71-3+c2h5o2<=>c4h7o+c2h5o 3.800e+12 0.000 -1.200e+03 rev/ 2.000e+10 0.000 0.000e+00 / ic3h7o2+c4h71-3<=>ic3h7o+c4h7o 3.800e+12 0.000 -1.200e+03 rev/ 2.000e+10 0.000 0.000e+00 / c4h7o<=>ch3cho+c2h3 7.940e+14 0.000 1.900e+04 rev/ 1.000e+10 0.000 2.000e+04 / c4h7o<=>c2h3cho+ch3 7.940e+14 0.000 1.900e+04 rev/ 1.000e+10 0.000 2.000e+04 / c4h6<=>c2h3+c2h3 4.027e+19 -1.000 9.815e+04 rev/ 1.260e+13 0.000 0.000e+00 / c4h6+oh<=>c2h5+ch2co 1.000e+12 0.000 0.000e+00 rev/ 3.730e+12 0.000 3.002e+04 / c4h6+oh<=>ch2o+c3h5-a 1.000e+12 0.000 0.000e+00 rev/ 3.501e+06 0.000 7.106e+04 / c4h6+oh<=>c2h3+ch3cho 1.000e+12 0.000 0.000e+00 rev/ 5.437e+11 0.000 1.855e+04 / c4h6+o<=>c2h4+ch2co 1.000e+12 0.000 0.000e+00 rev/ 6.377e+11 0.000 9.434e+04 / c4h6+o<=>ch2o+c3h4-a 1.000e+12 0.000 0.000e+00 rev/ 1.075e+12 0.000 7.905e+04 / c2h3+c2h4<=>c4h6+h 5.000e+11 0.000 7.300e+03 rev/ 1.000e+13 0.000 4.700e+03 / !rev/ 0.000e+00 0.000 0.000e+00 / !rev/ 0.000e+00 0.000 0.000e+00 / !rev/ 1.589e+08 1.778 -5.752e+03 / sc3h5cho+oh<=>sc3h5co+h2o 2.690e+10 0.760 -3.400e+02 rev/ 4.831e+10 0.770 3.709e+04 / sc3h5co<=>c3h5-s+co 8.600e+15 0.000 2.300e+04 rev/ 1.000e+11 0.000 6.000e+03 / sc3h5cho+ho2<=>sc3h5co+h2o2 1.000e+12 0.000 1.192e+04 rev/ 1.066e+13 -0.320 1.789e+04 / sc3h5cho+ch3<=>sc3h5co+ch4 3.980e+12 0.000 8.700e+03 rev/ 4.313e+13 0.010 3.146e+04 / sc3h5cho+o<=>sc3h5co+oh 7.180e+12 0.000 1.389e+03 rev/ 1.308e+12 0.010 2.157e+04 / sc3h5cho+o2<=>sc3h5co+ho2 4.000e+13 0.000 3.760e+04 rev/ 3.014e+11 0.340 2.394e+03 / sc3h5cho+h<=>sc3h5co+h2 2.600e+12 0.000 2.600e+03 rev/ 1.079e+12 0.010 2.488e+04 / !rev/ 0.000e+00 0.000 0.000e+00 / !rev/ 0.000e+00 0.000 0.000e+00 / !rev/ 0.000e+00 0.000 0.000e+00 / !rev/ 0.000e+00 0.000 0.000e+00 / !rev/ 0.000e+00 0.000 0.000e+00 / !rev/ 0.000e+00 0.000 0.000e+00 / !rev/ 5.747e+04 2.230 -9.643e+03 / ic4h9<=>ic4h8+h 3.371e+13 0.124 3.366e+04 rev/ 6.250e+11 0.510 2.620e+03 / ic4h9<=>c3h6+ch3 9.504e+11 0.773 3.070e+04 rev/ 1.890e+03 2.670 6.850e+03 / ic4h9+o2<=>ic4h8+ho2 1.070e+00 3.710 9.322e+03 rev/ 4.158e-02 4.024 2.715e+04 / ic3h7o2+ic4h7<=>ic3h7o+ic4h7o 7.000e+12 0.000 -1.000e+03 rev/ 9.035e+09 0.868 1.330e+04 / !c2h4+tc4h9o2<=>c2h3+tc4h9o2h 8.59 3.754 27132.0 !wjp: new c2h4+ro2 rxn rate rule? !rev/ 1.000e+11 0.000 1.000e+04 / ic4h8oh<=>ic4h8+oh 9.232e+14 -0.562 2.805e+04 rev/ 9.930e+11 0.000 -9.600e+02 / ic4h8<=>c3h5-t+ch3 1.920e+66 -14.220 1.281e+05 rev/ 1.561e+56 -12.293 2.610e+04 / ic4h8<=>ic4h7+h 3.070e+55 -11.490 1.143e+05 rev/ 1.428e+55 -11.738 2.640e+04 / ic4h8+h<=>c3h6+ch3 5.680e+33 -5.720 2.000e+04 rev/ 6.093e+26 -4.209 2.720e+04 / ic4h8+h<=>ic4h7+h2 3.400e+05 2.500 2.492e+03 rev/ 6.320e+04 2.528 1.816e+04 / ic4h8+o<=>ch2co+ch3+ch3 3.330e+07 1.760 7.600e+01 rev/ 0.000e+00 0.000 0.000e+00 / ic4h8+o=>ic3h6co+h+h 1.660e+07 1.760 7.600e+01 ! wjp: 2 step rxn in one step=> zero reverse rate. !rev/ 0.000e+00 0.000 0.000e+00 / ic4h8+o<=>ic4h7+oh 1.206e+11 0.700 7.633e+03 rev/ 1.164e+10 0.709 2.189e+04 / ic4h8+ch3<=>ic4h7+ch4 4.420e+00 3.500 5.675e+03 rev/ 7.495e+02 3.082 2.289e+04 / ic4h8+ho2<=>ic4h7+h2o2 1.928e+04 2.600 1.391e+04 rev/ 2.073e+06 1.933 1.358e+04 / ic4h8+o2<=>ic4h7+ho2 6.000e+12 0.000 3.990e+04 rev/ 5.848e+12 -0.320 8.830e+02 / ic4h8+c3h5-a<=>ic4h7+c3h6 7.940e+11 0.000 2.050e+04 rev/ 4.400e+20 -1.330 6.061e+04 / ic4h8+c3h5-s<=>ic4h7+c3h6 7.940e+11 0.000 2.050e+04 rev/ 5.592e+20 -1.270 8.217e+04 / ic4h8+c3h5-t<=>ic4h7+c3h6 7.940e+11 0.000 2.050e+04 rev/ 5.592e+20 -1.270 8.017e+04 / ic4h8+oh<=>ic4h7+h2o 5.200e+06 2.000 -2.980e+02 rev/ 1.025e+07 1.922 3.027e+04 / ic4h8+o<=>ic3h7+hco 1.580e+07 1.760 -1.216e+03 rev/ 4.538e+00 3.060 2.169e+04 / ic4h8+ch3o2<=>ic4h7+ch3o2h 1.928e+04 2.600 1.391e+04 rev/ 4.034e+07 1.488 1.199e+04 / ic4h7+o2<=>ic3h5cho+oh 2.470e+13 -0.450 2.302e+04 rev/ 3.372e+13 -0.577 7.301e+04 / ic4h7+o2<=>ch3coch2+ch2o 7.140e+15 -1.210 2.105e+04 rev/ 1.700e+12 -0.407 8.825e+04 / ic4h7+o2<=>c3h4-a+ch2o+oh 7.290e+29 -5.710 2.145e+04 rev/ 0.000e+00 0.000 0.000e+00 / ic4h7+o<=>ic3h5cho+h 6.030e+13 0.000 0.000e+00 rev/ 2.844e+16 -0.519 6.673e+04 / ic4h7<=>c3h4-a+ch3 1.230e+47 -9.740 7.426e+04 rev/ 1.649e+38 -7.768 2.254e+04 / ch3o2+ic4h7<=>ch3o+ic4h7o 7.000e+12 0.000 -1.000e+03 rev/ 2.138e+11 0.349 1.506e+04 / ic4h7+ho2<=>ic4h7o+oh 7.000e+12 0.000 -1.000e+03 rev/ 3.418e+12 0.050 1.082e+04 / ic4h7o<=>c3h5-t+ch2o 2.925e+21 -2.391 3.559e+04 rev/ 1.000e+11 0.000 1.260e+04 / ic4h7o<=>ic4h6oh 1.391e+11 0.000 1.560e+04 rev/ 4.233e+11 -0.164 3.167e+04 / ic4h7o<=>ic3h5cho+h 5.000e+13 0.000 2.910e+04 rev/ 6.670e+13 -0.105 1.841e+04 / ic4h6oh+h2<=>ic4h7oh+h 2.160e+04 2.380 1.899e+04 rev/ 5.614e+02 2.980 1.399e+03 / ic4h6oh+ho2<=>ic4h7oh+o2 5.570e+13 -0.315 8.620e+02 rev/ 6.000e+13 0.000 3.990e+04 / ic4h6oh+ch2o<=>ic4h7oh+hco 6.300e+08 1.900 1.819e+04 rev/ 2.101e+07 2.153 1.773e+04 / ic4h6oh+ic4h8<=>ic4h7oh+ic4h7 4.700e+02 3.300 1.984e+04 rev/ 2.814e-01 3.900 6.521e+03 / ic4h7oh<=>ic4h6oh+h 4.902e+16 -0.400 8.985e+04 rev/ 1.000e+14 0.000 0.000e+00 / ic4h7oh+ho2<=>ic4h6oh+h2o2 7.644e+03 2.712 1.393e+04 rev/ 7.830e+05 2.050 1.358e+04 / ic4h6oh<=>c3h4-a+ch2oh 7.244e+19 -1.859 5.705e+04 rev/ 1.000e+11 0.000 9.200e+03 / ic4h7o+o2<=>ic3h5cho+ho2 3.000e+10 0.000 1.649e+03 rev/ 6.312e+10 -0.140 3.898e+04 / ic4h7o+ho2<=>ic3h5cho+h2o2 3.000e+11 0.000 0.000e+00 rev/ 8.930e+14 -0.800 7.850e+04 / ic4h7o+ch3<=>ic3h5cho+ch4 2.400e+13 0.000 0.000e+00 rev/ 7.261e+16 -0.470 9.529e+04 / ic4h7o+o<=>ic3h5cho+oh 6.000e+12 0.000 0.000e+00 rev/ 3.052e+14 -0.470 9.272e+04 / ic4h7o+oh<=>ic3h5cho+h2o 1.810e+13 0.000 0.000e+00 rev/ 9.076e+15 -0.470 1.100e+05 / ic4h7o+h<=>ic3h5cho+h2 1.990e+13 0.000 0.000e+00 rev/ 2.305e+15 -0.470 9.481e+04 / ic3h5cho+oh<=>ic3h5co+h2o 2.690e+10 0.760 -3.400e+02 rev/ 4.400e+10 0.780 3.608e+04 / ic3h5cho+ho2<=>ic3h5co+h2o2 1.000e+12 0.000 1.192e+04 rev/ 9.709e+12 -0.310 1.688e+04 / ic3h5cho+ch3<=>ic3h5co+ch4 3.980e+12 0.000 8.700e+03 rev/ 3.928e+13 0.020 3.045e+04 / ic3h5cho+o<=>ic3h5co+oh 7.180e+12 0.000 1.389e+03 rev/ 1.191e+12 0.020 2.056e+04 / ic3h5cho+o2<=>ic3h5co+ho2 2.000e+13 0.000 4.070e+04 rev/ 1.824e+11 0.311 5.337e+03 / ic3h5cho+h<=>ic3h5co+h2 2.600e+12 0.000 2.600e+03 rev/ 9.822e+11 0.020 2.387e+04 / ic3h5co<=>c3h5-t+co 1.278e+20 -1.890 3.446e+04 rev/ 1.510e+11 0.000 4.809e+03 / tc3h6cho<=>ic3h5cho+h 1.325e+14 0.010 3.934e+04 rev/ 1.300e+13 0.000 1.200e+03 / tc3h6cho<=>ic3h6co+h 4.086e+14 -0.072 4.241e+04 rev/ 1.300e+13 0.000 4.800e+03 / ic4h7oh<=>ic4h7o+h 5.969e+16 -0.560 1.059e+05 rev/ 4.000e+13 0.000 0.000e+00 / ic4h8oh<=>ic4h7oh+h 1.708e+12 0.277 3.885e+04 rev/ 1.000e+13 0.000 1.200e+03 / ic4h7o+h2<=>ic4h7oh+h 9.050e+06 2.000 1.783e+04 rev/ 7.160e+05 2.440 1.631e+04 / ic4h7oh<=>ic4h7+oh 7.310e+16 -0.410 7.970e+04 rev/ 3.000e+13 0.000 0.000e+00 / ic4h7o+ch2o<=>ic4h7oh+hco 1.150e+11 0.000 1.280e+03 rev/ 3.020e+11 0.000 1.816e+04 / ic3h6co+oh<=>ic3h7+co2 1.730e+12 0.000 -1.010e+03 rev/ 2.577e+14 -0.430 5.548e+04 / tc3h6oh<=>ch3coch3+h 5.000e+13 0.000 2.186e+04 rev/ 1.000e+12 0.000 0.000e+00 / tc3h6oh+o2<=>ch3coch3+ho2 2.230e+13 0.000 0.000e+00 rev/ 6.529e+17 -1.190 2.561e+04 / ic3h6co+oh<=>tc3h6oh+co 2.000e+12 0.000 -1.010e+03 rev/ 1.009e+09 0.900 3.154e+04 / tc3h6cho+o2<=>ic3h5cho+ho2 2.725e-19 0.000 7.240e+03 rev/ 1.390e+11 -0.200 1.731e+04 / tc3h6cho+o2<=>ch3coch3+co+oh 3.620e-20 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / tc3h6cho+ch3<=>ic3h5cho+ch4 3.010e+12 -0.320 -1.310e+02 rev/ 2.207e+15 -0.850 6.790e+04 / ic4h7o+ic4h8<=>ic4h7oh+ic4h7 2.700e+11 0.000 4.000e+03 rev/ 1.000e+10 0.000 9.000e+03 / ic4h6oh+ho2<=>ch2cch2oh+ch2o+oh 1.446e+13 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / ic4h7oh<=>ch2cch2oh+ch3 1.247e+20 -0.980 9.857e+04 !rev from thermo above collisional. rev/ 3.000e+13 0.000 0.000e+00 / ch2cch2oh+o2<=>ch2oh+co+ch2o 4.335e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / ch2cch2oh<=>c2h2+ch2oh 2.163e+40 -8.310 4.511e+04 rev/ 1.610e+40 -8.580 2.033e+04 / ch2cch2oh<=>c3h4-a+oh 6.697e+16 -1.110 4.258e+04 rev/ 8.500e+12 0.000 2.000e+03 / c5h11-1<=>c2h4+nc3h7 3.205e+12 0.451 2.943e+04 rev/ 8.800e+03 2.480 6.130e+03 / c5h11-1<=>h+c5h10-1 3.354e+11 0.608 3.564e+04 rev/ 2.500e+11 0.510 2.620e+03 / c5h11-1<=>c5h11-2 3.875e+09 0.353 1.976e+04 rev/ 1.602e+08 0.756 2.220e+04 / c5h11-2<=>c3h6+c2h5 1.223e+12 0.635 2.936e+04 rev/ 8.800e+03 2.480 6.130e+03 / c5h11-2<=>c5h10-1+h 2.353e+10 1.011 3.668e+04 rev/ 4.240e+11 0.510 1.230e+03 / c5h11-2<=>c5h10-2+h 3.988e+11 0.410 3.522e+04 rev/ 2.500e+11 0.510 2.620e+03 / c5h10-1<=>c2h5+c3h5-a 9.864e+21 -2.086 7.506e+04 rev/ 4.000e+12 0.000 -5.960e+02 / c5h10-1+h<=>c5h91-3+h2 3.376e+05 2.360 2.070e+02 rev/ 3.096e+05 2.530 2.032e+04 / c5h10-1+h<=>c5h91-4+h2 1.300e+06 2.400 4.471e+03 rev/ 2.777e+02 3.170 1.124e+04 / c5h10-1+h<=>c5h91-5+h2 6.650e+05 2.540 6.756e+03 rev/ 2.193e+03 2.960 1.102e+04 / c5h10-1+o<=>c5h91-3+oh 6.600e+05 2.430 1.210e+03 rev/ 2.658e+05 2.600 1.923e+04 / c5h10-1+o<=>c5h91-4+oh 5.510e+05 2.450 2.830e+03 rev/ 5.169e+01 3.220 7.505e+03 / c5h10-1+o<=>c5h91-5+oh 9.800e+05 2.430 4.750e+03 rev/ 1.419e+03 2.850 6.915e+03 / c5h10-1+oh<=>c5h91-3+h2o 2.764e+04 2.640 -1.919e+03 rev/ 1.097e+05 2.810 3.335e+04 / c5h10-1+oh<=>c5h91-4+h2o 4.670e+07 1.610 -3.500e+01 rev/ 4.319e+04 2.380 2.189e+04 / c5h10-1+oh<=>c5h91-5+h2o 5.270e+09 0.970 1.586e+03 rev/ 7.524e+07 1.390 2.100e+04 / c5h10-1+ch3<=>c5h91-3+ch4 3.690e+00 3.310 4.002e+03 rev/ 8.840e+01 3.480 2.459e+04 / c5h10-1+ch3<=>c5h91-4+ch4 1.510e+00 3.460 5.481e+03 rev/ 8.426e-03 4.230 1.273e+04 / c5h10-1+ch3<=>c5h91-5+ch4 4.521e-01 3.650 7.154e+03 rev/ 3.895e-02 4.070 1.189e+04 / c5h10-1+o2<=>c5h91-3+ho2 2.200e+12 0.000 3.722e+04 rev/ 3.665e+10 0.490 -1.520e+02 / c5h10-1+o2<=>c5h91-4+ho2 2.000e+13 0.000 4.964e+04 rev/ 7.760e+07 1.090 -1.072e+03 / c5h10-1+o2<=>c5h91-5+ho2 3.000e+13 0.000 5.229e+04 rev/ 1.797e+09 0.750 -9.320e+02 / c5h10-1+ho2<=>c5h91-3+h2o2 4.820e+03 2.550 1.053e+04 rev/ 1.136e+05 2.390 1.433e+04 / c5h10-1+ho2<=>c5h91-4+h2o2 9.640e+03 2.600 1.391e+04 rev/ 5.292e+01 3.040 4.372e+03 / c5h10-1+ho2<=>c5h91-5+h2o2 2.380e+04 2.550 1.649e+04 rev/ 2.017e+03 2.640 4.446e+03 / c5h10-1+ch3o2<=>c5h91-3+ch3o2h 4.820e+03 2.550 1.053e+04 rev/ 2.366e+05 2.210 1.131e+04 / c5h10-1+ch3o2<=>c5h91-4+ch3o2h 9.640e+03 2.600 1.391e+04 rev/ 1.102e+02 2.860 1.352e+03 / c5h10-1+ch3o2<=>c5h91-5+ch3o2h 2.380e+04 2.550 1.649e+04 rev/ 4.200e+03 2.470 1.426e+03 / c5h10-1+ch3o<=>c5h91-3+ch3oh 4.000e+01 2.900 8.609e+03 rev/ 1.769e+01 3.090 2.699e+04 / c5h10-1+ch3o<=>c5h91-4+ch3oh 1.450e+11 0.000 4.571e+03 rev/ 1.493e+07 0.790 9.611e+03 / c5h10-1+ch3o<=>c5h91-5+ch3oh 2.170e+11 0.000 6.458e+03 rev/ 3.450e+08 0.450 8.988e+03 / c5h10-2+h<=>c5h91-3+h2 1.730e+05 2.500 2.492e+03 rev/ 4.561e+06 2.060 1.975e+04 / c5h10-2+h<=>c5h92-4+h2 3.376e+05 2.360 2.070e+02 rev/ 4.361e+06 2.100 2.033e+04 / c5h10-2+h<=>c5h92-5+h2 6.651e+05 2.540 6.756e+03 rev/ 3.085e+04 2.540 1.103e+04 / c5h10-2+o<=>c5h91-3+oh 4.410e+05 2.420 3.150e+03 rev/ 5.107e+06 1.980 1.831e+04 / c5h10-2+o<=>c5h92-4+oh 9.900e+05 2.430 1.210e+03 rev/ 5.617e+06 2.170 1.924e+04 / c5h10-2+o<=>c5h92-5+oh 9.800e+05 2.430 4.750e+03 rev/ 1.996e+04 2.420 6.931e+03 / c5h10-2+oh<=>c5h91-3+h2o 3.120e+06 2.000 -2.980e+02 rev/ 3.562e+08 1.560 3.211e+04 / c5h10-2+oh<=>c5h92-4+h2o 2.764e+04 2.640 -1.919e+03 rev/ 1.546e+06 2.380 3.336e+04 / c5h10-2+oh<=>c5h92-5+h2o 5.270e+09 0.970 1.586e+03 rev/ 1.058e+09 0.960 2.102e+04 / c5h10-2+ch3<=>c5h91-3+ch4 2.210e+00 3.500 5.675e+03 rev/ 1.522e+03 3.060 2.341e+04 / c5h10-2+ch3<=>c5h92-4+ch4 3.690e+00 3.310 4.002e+03 rev/ 1.245e+03 3.050 2.461e+04 / c5h10-2+ch3<=>c5h92-5+ch4 4.521e-01 3.650 7.154e+03 rev/ 5.478e-01 3.640 1.191e+04 / c5h10-2+o2<=>c5h91-3+ho2 3.300e+12 0.000 3.990e+04 rev/ 1.581e+12 -0.110 -3.260e+02 / c5h10-2+o2<=>c5h92-4+ho2 2.200e+12 0.000 3.722e+04 rev/ 5.163e+11 0.070 -1.360e+02 / c5h10-2+o2<=>c5h92-5+ho2 3.000e+13 0.000 5.229e+04 rev/ 2.528e+10 0.320 -9.160e+02 / c5h10-2+ho2<=>c5h91-3+h2o2 9.639e+03 2.600 1.391e+04 rev/ 6.532e+06 1.840 1.486e+04 / c5h10-2+ho2<=>c5h92-4+h2o2 4.820e+03 2.550 1.053e+04 rev/ 1.600e+06 1.960 1.435e+04 / c5h10-2+ho2<=>c5h92-5+h2o2 2.380e+04 2.550 1.649e+04 rev/ 2.837e+04 2.220 4.462e+03 / c5h10-2+ch3o2<=>c5h91-3+ch3o2h 9.639e+03 2.600 1.391e+04 rev/ 1.360e+07 1.660 1.184e+04 / c5h10-2+ch3o2<=>c5h92-4+ch3o2h 4.820e+03 2.550 1.053e+04 rev/ 3.332e+06 1.790 1.133e+04 / c5h10-2+ch3o2<=>c5h92-5+ch3o2h 2.380e+04 2.550 1.649e+04 rev/ 5.908e+04 2.040 1.442e+03 / c5h10-2+ch3o<=>c5h91-3+ch3oh 9.000e+01 2.950 1.199e+04 rev/ 1.144e+03 2.540 2.751e+04 / c5h10-2+ch3o<=>c5h92-4+ch3oh 4.000e+01 2.900 8.609e+03 rev/ 2.491e+02 2.670 2.701e+04 / c5h10-2+ch3o<=>c5h92-5+ch3oh 2.170e+11 0.000 6.458e+03 rev/ 4.853e+09 0.020 9.004e+03 / c5h91-3<=>c4h6+ch3 7.554e+14 -0.520 3.852e+04 rev/ 1.000e+11 0.000 7.800e+03 / c5h91-3<=>c5h81-3+h 4.733e+11 0.636 4.264e+04 rev/ 2.500e+11 0.510 2.620e+03 / c5h91-4<=>c3h6+c2h3 5.814e+11 0.170 3.585e+04 rev/ 1.000e+11 0.000 7.800e+03 / c5h91-5<=>c2h4+c3h5-a 7.157e+16 -1.420 1.775e+04 rev/ 1.000e+11 0.000 7.800e+03 / c5h92-4<=>c5h81-3+h 2.015e+15 -0.340 4.603e+04 rev/ 1.000e+13 0.000 1.200e+03 / c5h92-5<=>c2h4+c3h5-s 8.899e+16 -1.180 4.218e+04 rev/ 2.000e+11 0.000 7.800e+03 / c5h81-3+oh<=>ch2o+c4h71-3 1.000e+12 0.000 0.000e+00 rev/ 1.000e+11 0.000 1.500e+04 / c5h81-3+oh<=>c2h3cho+c2h5 1.000e+12 0.000 0.000e+00 rev/ 1.000e+11 0.000 1.500e+04 / c5h81-3+oh<=>ch3cho+c3h5-s 1.000e+12 0.000 0.000e+00 rev/ 1.000e+11 0.000 1.500e+04 / c5h10-2<=>ch3+c4h71-3 6.486e+19 -1.367 7.632e+04 rev/ 8.000e+12 0.000 -5.960e+02 / c5h11-1+o2<=>c5h10-1+ho2 8.370e-01 3.590 1.196e+04 rev/ 1.307e+00 3.420 2.781e+04 / c5h11-2+o2<=>c5h10-1+ho2 5.350e-01 3.710 9.322e+03 rev/ 2.021e+01 3.137 2.274e+04 / c5h11-2+o2<=>c5h10-2+ho2 1.070e+00 3.710 9.322e+03 rev/ 1.406e+00 3.738 2.559e+04 / c5h11o2-1<=>c5h11-1+o2 2.338e+20 -1.620 3.583e+04 rev/ 4.520e+12 0.000 0.000e+00 / c5h11o2-1<=>c5h10-1+ho2 5.044e+38 -8.110 4.049e+04 rev/ 1.523e+31 -6.660 2.051e+04 / ! ! ! c6h12-1<=>nc3h7+c3h5-a 1.000e+16 0.00 7.100e+04 rev/ 1.000e+13 0.00 0.000e+00 / c6h12-2<=>c2h5+c4h71-3 1.000e+16 0.00 7.100e+04 rev/ 1.000e+13 0.00 0.000e+00 / c6h12-1+oh<=>c5h11-1+ch2o 1.000e+11 0.00 -4.000e+03 rev/ 0.000e+00 0.00 0.000e+00 / c6h12-2+oh<=>pc4h9+ch3cho 1.000e+11 0.00 -4.000e+03 rev/ 0.000e+00 0.00 0.000e+00 / c6h12-1+o<=>c5h11-1+hco 1.000e+11 0.00 -1.050e+03 rev/ 0.000e+00 0.00 0.000e+00 / c6h12-2+o<=>pc4h9+ch3co 1.000e+11 0.00 -1.050e+03 rev/ 0.000e+00 0.00 0.000e+00 / ! ! ! !!rev/ 1.606e+06 1.96 1.434e+04 / !!rev/ 7.425e+02 2.61 4.382e+03 / !!rev/ 7.425e+02 2.61 4.382e+03 / !!rev/ 2.870e+04 2.22 4.456e+03 / ! ! !c6h12ooh1-2<=>c6h12-1+ho2 1.018e+19 -2.02 1.972e+04 !!!moved down !rev/ 1.620e+11 0.00 1.269e+04 / !c6h12ooh2-1<=>c6h12-1+ho2 3.701e+21 -2.69 2.203e+04 !rev/ 1.620e+11 0.00 1.269e+04 / !c6h12ooh2-3<=>c6h12-2+ho2 3.663e+20 -2.48 2.164e+04 !rev/ 1.620e+11 0.00 1.269e+04 / !c6h12ooh3-2<=>c6h12-2+ho2 3.663e+20 -2.48 2.164e+04 !rev/ 1.620e+11 0.00 1.269e+04 / !c6h12ooh3-4<=>c6h12-3+ho2 2.682e+20 -2.41 2.173e+04 !rev/ 3.236e+11 0.00 1.269e+04 / ! ! ! ! ! !c6h12-1+oh<=>c6h12oh-1 1.000e+12 0.00 -1.042e+03 !o2c6h12oh-1<=>c6h12oh-1+o2 1.822e+21 -1.92 3.776e+04 !rev/ 2.000e+12 0.00 0.000e+00 / !o2c6h12oh-1<=>nc4h9cho+ch2o+oh 2.500e+10 0.00 1.886e+04 !rev/ 0.000e+00 0.00 0.000e+00 / ! !!!o2c6h12oh-1<=>nc4h9cho+ch2o+oh 2.500e+10 0.00 1.886e+04 ! ! ! ! ! ! !rev/ 4.630e+14 -0.32 5.000e+00 / !rev/ 3.260e+15 -0.68 0.000e+00 / !rev/ 3.100e+14 -0.35 0.000e+00 / ! !henry hct ! ! ! ! ! !!henry hct ! ! ! ! ! !!henry hct ! ! ! ! ! ! ! ! ! ! c7h15-2<=>pc4h9+c3h6 9.764e+18 -1.79 3.136e+04 rev/ 1.000e+11 0.00 8.200e+03 / c7h15-2<=>c7h14-1+h 6.067e+12 0.09 3.681e+04 rev/ 1.000e+13 0.00 1.200e+03 / c7h15-2<=>c7h14-2+h 1.229e+13 -0.08 3.564e+04 rev/ 1.000e+13 0.00 2.900e+03 / c7h15-3<=>c4h8-1+nc3h7 6.165e+18 -1.71 3.096e+04 rev/ 1.000e+11 0.00 7.700e+03 / c7h15-3<=>c6h12-1+ch3 2.698e+17 -1.35 3.148e+04 rev/ 1.750e+11 0.00 7.200e+03 / c7h15-3<=>c7h14-2+h 1.229e+13 -0.08 3.564e+04 rev/ 1.000e+13 0.00 2.900e+03 / ! ! ! ! c7h15-2+o2<=>c7h14-1+ho2 4.500e-09 0.00 5.020e+03 rev/ 1.532e-08 -0.16 1.827e+04 / c7h15-2+o2<=>c7h14-2+ho2 3.000e-09 0.00 3.000e+03 rev/ 5.040e-09 0.01 1.912e+04 / c7h15-3+o2<=>c7h14-2+ho2 3.000e-09 0.00 3.000e+03 rev/ 5.040e-09 0.01 1.912e+04 / ! ! ! c7h15-2<=>c7h15-3 9.587e+08 1.39 3.970e+04 rev/ 9.587e+08 1.39 3.970e+04 / ! ! c7h14-1+h<=>c7h131-3+h2 3.376e+05 2.36 2.070e+02 rev/ 4.393e+06 2.10 2.062e+04 / c7h14-1+h<=>c7h131-4+h2 1.300e+06 2.40 4.471e+03 rev/ 3.834e+03 2.74 1.154e+04 / c7h14-1+h<=>c7h131-6+h2 1.300e+06 2.40 4.471e+03 rev/ 3.834e+03 2.74 1.154e+04 / c7h14-1+oh<=>c7h131-3+h2o 2.764e+04 2.64 -1.919e+03 rev/ 1.557e+06 2.38 3.365e+04 / c7h14-1+oh<=>c7h131-4+h2o 4.670e+07 1.61 -3.500e+01 rev/ 5.963e+05 1.95 2.219e+04 / c7h14-1+oh<=>c7h131-6+h2o 4.670e+07 1.61 -3.500e+01 rev/ 5.963e+05 1.95 2.219e+04 / c7h14-1+ch3<=>c7h131-3+ch4 3.690e+00 3.31 4.002e+03 rev/ 1.254e+03 3.05 2.489e+04 / c7h14-1+ch3<=>c7h131-4+ch4 1.510e+00 3.46 5.481e+03 rev/ 1.163e-01 3.80 1.303e+04 / c7h14-1+ch3<=>c7h131-6+ch4 1.510e+00 3.46 5.481e+03 rev/ 1.163e-01 3.80 1.303e+04 / c7h14-1+ho2<=>c7h131-3+h2o2 4.820e+03 2.55 1.053e+04 rev/ 1.612e+06 1.96 1.463e+04 / c7h14-1+ho2<=>c7h131-4+h2o2 9.640e+03 2.60 1.391e+04 rev/ 7.307e+02 2.62 4.672e+03 / c7h14-1+ho2<=>c7h131-6+h2o2 9.640e+03 2.60 1.391e+04 rev/ 7.307e+02 2.62 4.672e+03 / c7h14-1+ch3o2<=>c7h131-3+ch3o2h 4.820e+03 2.55 1.053e+04 rev/ 3.357e+06 1.79 1.161e+04 / c7h14-1+ch3o2<=>c7h131-4+ch3o2h 9.640e+03 2.60 1.391e+04 rev/ 1.521e+03 2.44 1.652e+03 / c7h14-1+ch3o2<=>c7h131-6+ch3o2h 9.640e+03 2.60 1.391e+04 rev/ 1.521e+03 2.44 1.652e+03 / c7h14-1+ch3o<=>c7h131-3+ch3oh 4.000e+01 2.90 8.609e+03 rev/ 2.510e+02 2.66 2.729e+04 / c7h14-1+ch3o<=>c7h131-4+ch3oh 1.450e+11 0.00 4.571e+03 rev/ 2.062e+08 0.37 9.911e+03 / c7h14-1+ch3o<=>c7h131-6+ch3oh 1.450e+11 0.00 4.571e+03 rev/ 2.062e+08 0.37 9.911e+03 / c7h14-2+h<=>c7h131-3+h2 1.730e+05 2.50 2.492e+03 rev/ 4.561e+06 2.06 2.003e+04 / c7h14-2+h<=>c7h132-4+h2 3.376e+05 2.36 2.070e+02 rev/ 4.400e+06 2.10 2.059e+04 / c7h14-2+h<=>c7h132-5+h2 1.300e+06 2.40 4.471e+03 rev/ 3.843e+03 2.74 1.152e+04 / c7h14-2+h<=>c7h132-6+h2 1.300e+06 2.40 4.471e+03 rev/ 3.843e+03 2.74 1.152e+04 / c7h14-2+h<=>c7h132-7+h2 6.651e+05 2.54 6.756e+03 rev/ 3.149e+04 2.53 1.130e+04 / c7h14-2+oh<=>c7h131-3+h2o 3.120e+06 2.00 -2.980e+02 rev/ 3.561e+08 1.56 3.240e+04 / c7h14-2+oh<=>c7h132-4+h2o 2.764e+04 2.64 -1.919e+03 rev/ 1.560e+06 2.38 3.362e+04 / c7h14-2+oh<=>c7h132-5+h2o 4.670e+05 1.61 -3.500e+01 rev/ 5.978e+03 1.95 2.217e+04 / c7h14-2+oh<=>c7h132-6+h2o 4.670e+05 1.61 -3.500e+01 rev/ 5.978e+03 1.95 2.217e+04 / c7h14-2+oh<=>c7h132-7+h2o 5.270e+09 0.97 1.586e+03 rev/ 1.080e+09 0.96 2.128e+04 / c7h14-2+ch3<=>c7h131-3+ch4 2.210e+00 3.50 5.675e+03 rev/ 1.522e+03 3.06 2.370e+04 / c7h14-2+ch3<=>c7h132-4+ch4 3.690e+00 3.31 4.002e+03 rev/ 1.256e+03 3.05 2.486e+04 / c7h14-2+ch3<=>c7h132-5+ch4 1.510e+00 3.46 5.481e+03 rev/ 1.166e-01 3.80 1.301e+04 / c7h14-2+ch3<=>c7h132-6+ch4 1.510e+00 3.46 5.481e+03 rev/ 1.166e-01 3.80 1.301e+04 / c7h14-2+ch3<=>c7h132-7+ch4 4.521e-01 3.65 7.154e+03 rev/ 5.591e-01 3.64 1.217e+04 / c7h14-2+ho2<=>c7h131-3+h2o2 9.639e+03 2.60 1.391e+04 rev/ 6.531e+06 1.84 1.514e+04 / c7h14-2+ho2<=>c7h132-4+h2o2 4.820e+03 2.55 1.053e+04 rev/ 1.615e+06 1.96 1.460e+04 / c7h14-2+ho2<=>c7h132-5+h2o2 9.640e+03 2.60 1.391e+04 rev/ 7.325e+02 2.62 4.652e+03 / c7h14-2+ho2<=>c7h132-6+h2o2 9.640e+03 2.60 1.391e+04 rev/ 7.325e+02 2.62 4.652e+03 / c7h14-2+ho2<=>c7h132-7+h2o2 2.380e+04 2.55 1.649e+04 rev/ 2.896e+04 2.21 4.726e+03 / c7h14-2+ch3o2<=>c7h131-3+ch3o2h 9.639e+03 2.60 1.391e+04 rev/ 1.360e+07 1.66 1.212e+04 / c7h14-2+ch3o2<=>c7h132-4+ch3o2h 4.820e+03 2.55 1.053e+04 rev/ 3.362e+06 1.79 1.158e+04 / c7h14-2+ch3o2<=>c7h132-5+ch3o2h 9.640e+03 2.60 1.391e+04 rev/ 1.525e+03 2.44 1.632e+03 / c7h14-2+ch3o2<=>c7h132-6+ch3o2h 9.640e+03 2.60 1.391e+04 rev/ 1.525e+03 2.44 1.632e+03 / c7h14-2+ch3o2<=>c7h132-7+ch3o2h 2.380e+04 2.55 1.649e+04 rev/ 6.030e+04 2.04 1.706e+03 / c7h14-2+ch3o<=>c7h131-3+ch3oh 9.000e+01 2.95 1.199e+04 rev/ 1.144e+03 2.54 2.780e+04 / c7h14-2+ch3o<=>c7h132-4+ch3oh 4.000e+01 2.90 8.609e+03 rev/ 2.513e+02 2.66 2.726e+04 / c7h14-2+ch3o<=>c7h132-5+ch3oh 1.450e+11 0.00 4.571e+03 rev/ 2.067e+08 0.37 9.891e+03 / c7h14-2+ch3o<=>c7h132-6+ch3oh 1.450e+11 0.00 4.571e+03 rev/ 2.067e+08 0.37 9.891e+03 / c7h14-2+ch3o<=>c7h132-7+ch3oh 2.170e+11 0.00 6.458e+03 rev/ 4.953e+09 0.02 9.268e+03 / c7h131-3<=>c4h6+nc3h7 1.105e+19 -1.53 4.070e+04 rev/ 8.500e+10 0.00 8.300e+03 / c7h131-4<=>c5h10-1+c2h3 2.492e+12 0.03 3.730e+04 rev/ 8.500e+10 0.00 8.300e+03 / c7h131-4<=>c5h81-3+c2h5 2.289e+14 -0.68 2.205e+04 rev/ 8.500e+10 0.00 8.300e+03 / c7h131-6<=>c3h6+c4h71-4 1.238e+17 -1.17 3.074e+04 rev/ 1.000e+11 0.00 8.300e+03 / c7h132-4+ho2<=>c7h13o2-4+oh 9.640e+12 0.00 0.000e+00 rev/ 4.273e+15 -1.02 1.543e+04 / c7h132-4+ch3o2<=>c7h13o2-4+ch3o 9.640e+12 0.00 0.000e+00 rev/ 4.173e+17 -1.59 2.019e+04 / c7h132-4+c2h5o2<=>c7h13o2-4+c2h5o 9.640e+12 0.00 0.000e+00 rev/ 2.732e+14 -0.67 1.803e+04 / c7h132-5<=>c4h8-1+c3h5-s 9.419e+17 -1.49 4.426e+04 rev/ 1.000e+11 0.00 8.300e+03 / c7h132-6<=>c3h6+c4h71-3 2.189e+14 -0.74 1.774e+04 rev/ 1.000e+11 0.00 8.300e+03 / c7h132-7<=>c2h4+c5h92-5 9.786e+17 -1.57 3.116e+04 rev/ 1.000e+11 0.00 8.300e+03 / c7h13o2-4<=>sc3h5cho+nc3h7 6.319e+19 -1.93 1.113e+04 rev/ 1.000e+11 0.00 9.600e+03 / c7h14-1+oh<=>ch3cho+c5h11-1 1.000e+11 0.00 -4.000e+03 rev/ 0.000e+00 0.00 0.000e+00 / c7h14-2+oh<=>ch3cho+c5h11-1 1.000e+11 0.00 -4.000e+03 rev/ 0.000e+00 0.00 0.000e+00 / c7h14-1+o<=>ch2cho+c5h11-1 1.000e+11 0.00 -1.050e+03 rev/ 0.000e+00 0.00 0.000e+00 / c7h14-2+o<=>ch3cho+c5h10-1 1.000e+11 0.00 -1.050e+03 rev/ 0.000e+00 0.00 0.000e+00 / c7h14-1<=>pc4h9+c3h5-a 3.170e+21 -1.62 7.533e+04 rev/ 1.000e+13 0.00 0.000e+00 / ! !henry hct ! c7h14-2<=>c4h71-3+nc3h7 3.735e+21 -1.74 7.571e+04 rev/ 1.000e+13 0.00 0.000e+00 / ! ! ! c7h15o2-2<=>c7h15-2+o2 1.357e+23 -2.36 3.767e+04 rev/ 7.540e+12 0.00 0.000e+00 / ! ! ! ! ! ! ! ! ! ! !rev/ 9.291e+29 -6.22 2.086e+04 / c7h15o2-2<=>c7h14-1+ho2 10.075e+42 -9.41 4.249e+04 !5.075e+42 -9.41 4.249e+04 !rev/ 9.596e+32 -7.21 1.707e+04 / c7h15o2-2<=>c7h14-2+ho2 10.044e+38 -8.11 4.149e+04 !5.044e+38 -8.11 4.149e+04 !rev/ 4.708e+28 -5.74 1.894e+04 / !rev/ 4.708e+28 -5.74 1.894e+04 / !rev/ 6.323e+28 -5.80 1.885e+04 / !rev/ 6.348e+28 -5.80 1.885e+04 / ! ! ! ! ! ! !rev/ 2.123e+10 -0.11 1.424e+04 / !rev/ 2.653e+09 -0.11 8.240e+03 / !rev/ 3.317e+08 -0.11 6.440e+03 / !rev/ 4.146e+07 -0.11 9.440e+03 / !rev/ 8.060e+11 -0.52 1.436e+04 / c7h15o2-2<=>c7h14ooh2-3 2.000e+11 0.00 2.645e+04 !1rev/ 2.262e+10 -0.11 1.427e+04 / !rev/ 2.827e+09 -0.11 8.270e+03 / !rev/ 3.534e+08 -0.11 6.470e+03 / !rev/ 4.417e+07 -0.11 9.470e+03 / !rev/ 1.008e+11 -0.52 9.360e+03 / !rev/ 2.262e+10 -0.11 1.427e+04 / !rev/ 2.262e+10 -0.11 1.427e+04 / !rev/ 2.827e+09 -0.11 8.270e+03 / !rev/ 3.534e+08 -0.11 6.470e+03 / !rev/ 1.574e+09 -0.52 1.051e+04 / !rev/ 2.518e+10 -0.52 7.310e+03 / !rev/ 5.655e+09 -0.11 8.270e+03 / !rev/ 4.524e+10 -0.11 1.427e+04 / ! ! ! ! ! ! !hct henry ! ! ! ! c7h14-2+ho2=c7h14ooh2-3 2.70e+03 2.500 1.05e+04 ! ! ! ! !c7h14ooh1-2<=>c7h14-1+ho2 5.762e+18 -2.00 1.802e+04 !rev/ 1.000e+11 0.00 1.100e+04 / !c7h14ooh2-1<=>c7h14-1+ho2 1.421e+21 -2.72 2.038e+04 !rev/ 1.000e+11 0.00 1.100e+04 / !c7h14ooh2-3<=>c7h14-2+ho2 1.212e+20 -2.48 2.072e+04 !rev/ 1.000e+11 0.00 1.175e+04 / !c7h14ooh3-2<=>c7h14-2+ho2 1.212e+20 -2.48 2.072e+04 !rev/ 1.000e+11 0.00 1.175e+04 / !c7h14ooh3-4<=>c7h14-3+ho2 9.021e+19 -2.42 2.006e+04 !rev/ 1.000e+11 0.00 1.100e+04 / !c7h14ooh4-3<=>c7h14-3+ho2 1.798e+20 -2.42 2.006e+04 !rev/ 1.000e+11 0.00 1.100e+04 / ! ! ! ! ! ! ! !henry hct ! ! ! ! ! ! ! ! ! ! !rev/ 2.881e+04 1.40 4.683e+04 / !rev/ 6.874e+02 1.60 4.508e+04 / !rev/ 8.593e+01 1.60 4.303e+04 / !rev/ 1.074e+01 1.60 4.623e+04 / !rev/ 2.453e+03 1.59 4.739e+04 / !rev/ 1.798e+03 1.79 4.703e+04 / !rev/ 3.361e+01 2.02 4.424e+04 / !rev/ 4.202e+00 2.02 4.244e+04 / !rev/ 5.251e-01 2.02 4.544e+04 / !rev/ 4.250e+01 1.94 4.456e+04 / !rev/ 1.220e+03 1.81 4.729e+04 / !rev/ 1.220e+03 1.81 4.729e+04 / !rev/ 3.361e+01 2.02 4.424e+04 / !rev/ 4.202e+00 2.02 4.244e+04 / !rev/ 6.640e-01 1.94 4.576e+04 / !rev/ 5.314e+00 1.94 4.276e+04 / !rev/ 3.361e+01 2.02 4.424e+04 / !rev/ 1.220e+03 1.81 4.729e+04 / ! ! ! ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! hexene module ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 1 initiations ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! c6h12-1<=>c3h6+c3h6 4.000e+12 0.00 5.800e+04 !! ! ! ! !c6h12-1<=>nc3h7+c3h5-a 2.500e+16 0.00 7.100e+04 c5h91-5+ch3<=>c6h12-1 1.000e+13 0.00 0.000e+00 pc4h9+c2h3<=>c6h12-1 1.000e+13 0.00 0.000e+00 !!1988ts-887 c4h71-4+c2h5<=>c6h12-1 8.000e+12 0.00 0.000e+00 ! ! c5h92-5+ch3<=>c6h12-2 1.000e+13 0.00 0.000e+00 nc3h7+c3h5-t<=>c6h12-2 1.000e+13 0.00 0.000e+00 ! ! ! ! ! !added... mm ! ! ! ! ! ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 3 beta-decomposition ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 5 isomerization ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 7 oh addition on // ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 10 o2 addition on r ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! !o2 -ddition ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 12ii direct elimination ho2 ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 12i roo isomerization ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! !peroxy r-d. isomeriztion to alk.hydroperoxy ! ! ! ! ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 19 eterocycle formation ! ox-ne not included ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! !eterocycle form-tion (complete list) (x -ll) ! !c6h112o2-1=>edhf+oh .200e+11 .000 19100.0 !!!different class ! ! !c6h112o2-1=>edhf+oh .200e+11 .000 19100.0 !!!different class ! ! !c6h112o2-1=>edhf+oh .200e+11 .000 19100.0 !!!different class ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 20 ho2 + diolefin formation ! -a> ho2 -ddition on dienes ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! ! ! ! ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 20b ho2 + olefin formation ! -a> ho2 -ddition on hexenes ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 21 qooh decompositions ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! !bet-adecomposition ! ! ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 22 o2 addition on qooh ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! ! ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 23 ketohydro perox. formation ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 23 ketohydroperoxide decomposition ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! ! ! ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! class 2x waddington ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! ! ! !direct decompositions of c6h12oh-x were deleted!!!! ! !and substituted by the following: ! ! ! ! ! ! ! ! ! ! ! ! ! !termination ho2 ! ! ! ! ! ! ! ! ! !oh elimination ! ! ! ! ! ! ! ! ! ! ! !hydroperoxide decomposition ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! !activation of the ho2 --> oh ! ! ! ! ! ! ! ! !abstraction on eterocycles ! ! !additional abstraction ! ! !!addition on diolefin ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !!!!!!c 8-c16 n-alkane mechanism from LLNL with only high temperature rxns (classes 1-9)!!!!!!!!!!! ! ! ! ! ! unimolecular reactions of alkanes ! ! Class 1 ! ! decomposition and recombination reactions ! ! ! ! ! ! Class 2 ! ! h atom abstraction ! ! ! ! ! ! ! ! ! ! ! ! ! ! Class 3 ! ! alkyl decomposition !! ! ! ! ! ! ! Class 4 ! ! r + o2 = q + ho2 ! ! ! ! Class 5 alkyl radical isomerization ! ! include 5 and 6 membered transition state rings !! ! ! ! Class 6 h atom abstraction from olefins ! !! ! ! ! ! ! ! ! ! Class 7 addition reactions with olefins !! ! ! ! ! ! Class 8 alkenyl radical decomposition ! global reactions ! ! ! ! ! ! ! ! Class 9 olefin decomposition !! ! ! ! ! ! !!!!!!!!!!c8-c20 2-methylalkane mechanism with low temperature and high temp chemistry!!!!!!!!! ! ! ! ! ! ! 2-methylhexane ! ! ! ! ! ! ! ! ! ! class 1 unimolecular fuel decomposition ! ! ! ! ! ! 2-methylheptane ! ! ! ! ! ! ! ! ! ! class 1 unimolecular fuel decomposition ! c8h17-2a + h = c8h18-2 1.000e+14 0.00 0.000 c8h17-2b + h = c8h18-2 1.000e+14 0.00 0.000 c8h17-2c + h = c8h18-2 1.000e+14 0.00 0.000 c8h17-2d + h = c8h18-2 1.000e+14 0.00 0.000 c8h17-2e + h = c8h18-2 1.000e+14 0.00 0.000 c8h17-2f + h = c8h18-2 1.000e+14 0.00 0.000 c8h17-2g + h = c8h18-2 1.000e+14 0.00 0.000 ! ch3 + c7h15-2 = c8h18-2 1.000e+13 0.00 0.000 ic3h7 + c5h11-1 = c8h18-2 8.000e+12 0.00 0.000 ic4h9 + pc4h9 = c8h18-2 8.000e+12 0.00 0.000 dc5h11 + nc3h7 = c8h18-2 8.000e+12 0.00 0.000 ec6h13 + c2h5 = c8h18-2 8.000e+12 0.00 0.000 c7h15-2f + ch3 = c8h18-2 1.000e+13 0.00 0.000 ! ! ! ! ! ! ! ! 2-methylhexane ! ! ! ! ! ! class 2 h atom abstraction from fuel ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! 2-methylheptane ! ! ! ! class 2 h atom abstraction from fuel c8h18-2 + h = c8h17-2a + h2 1.330e+06 2.54 6.756e+03 c8h18-2 + h = c8h17-2b + h2 6.020e+05 2.40 2.583e+03 c8h18-2 + h = c8h17-2c + h2 1.300e+06 2.40 4.471e+03 c8h18-2 + h = c8h17-2d + h2 1.300e+06 2.40 4.471e+03 c8h18-2 + h = c8h17-2e + h2 1.300e+06 2.40 4.471e+03 c8h18-2 + h = c8h17-2f + h2 1.300e+06 2.40 4.471e+03 c8h18-2 + h = c8h17-2g + h2 6.660e+05 2.54 6.756e+03 ! ! c8h18-2 + o = c8h17-2a + oh 1.960e+06 2.43 4.750e+03 c8h18-2 + o = c8h17-2b + oh 3.830e+05 2.41 1.140e+03 c8h18-2 + o = c8h17-2c + oh 5.520e+05 2.45 2.830e+03 c8h18-2 + o = c8h17-2d + oh 5.520e+05 2.45 2.830e+03 c8h18-2 + o = c8h17-2e + oh 5.520e+05 2.45 2.830e+03 c8h18-2 + o = c8h17-2f + oh 5.520e+05 2.45 2.830e+03 c8h18-2 + o = c8h17-2g + oh 9.810e+05 2.43 4.750e+03 ! ! c8h18-2 + oh = c8h17-2a + h2o 1.056e+10 0.97 1.590e+03 c8h18-2 + oh = c8h17-2b + h2o 5.730e+10 0.51 6.300e+01 c8h18-2 + oh = c8h17-2c + h2o 4.680e+07 1.61 -3.500e+01 c8h18-2 + oh = c8h17-2d + h2o 4.680e+07 1.61 -3.500e+01 c8h18-2 + oh = c8h17-2e + h2o 4.680e+07 1.61 -3.500e+01 c8h18-2 + oh = c8h17-2f + h2o 4.680e+07 1.61 -3.500e+01 c8h18-2 + oh = c8h17-2g + h2o 5.280e+09 0.97 1.590e+03 ! ! c8h18-2 + ch3 = c8h17-2a + ch4 9.040e-01 3.65 7.154e+03 c8h18-2 + ch3 = c8h17-2b + ch4 6.010e-10 6.36 8.930e+02 c8h18-2 + ch3 = c8h17-2c + ch4 1.510e+00 3.46 5.481e+03 c8h18-2 + ch3 = c8h17-2d + ch4 1.510e+00 3.46 5.481e+03 c8h18-2 + ch3 = c8h17-2e + ch4 1.510e+00 3.46 5.481e+03 c8h18-2 + ch3 = c8h17-2f + ch4 1.510e+00 3.46 5.481e+03 c8h18-2 + ch3 = c8h17-2g + ch4 4.520e-01 3.65 7.154e+03 ! ! c8h18-2 + ho2 = c8h17-2a + h2o2 4.080e+01 3.59 1.716e+04 c8h18-2 + ho2 = c8h17-2b + h2o2 4.332e+02 3.01 1.209e+04 c8h18-2 + ho2 = c8h17-2c + h2o2 6.320e+01 3.37 1.372e+04 c8h18-2 + ho2 = c8h17-2d + h2o2 6.320e+01 3.37 1.372e+04 c8h18-2 + ho2 = c8h17-2e + h2o2 6.320e+01 3.37 1.372e+04 c8h18-2 + ho2 = c8h17-2f + h2o2 6.320e+01 3.37 1.372e+04 c8h18-2 + ho2 = c8h17-2g + h2o2 2.040e+01 3.59 1.716e+04 ! ! c8h18-2 + ch3o = c8h17-2a + ch3oh 4.338e+11 0.00 6.548e+03 c8h18-2 + ch3o = c8h17-2b + ch3oh 2.290e+10 0.00 2.873e+03 c8h18-2 + ch3o = c8h17-2c + ch3oh 1.450e+11 0.00 4.571e+03 c8h18-2 + ch3o = c8h17-2d + ch3oh 1.450e+11 0.00 4.571e+03 c8h18-2 + ch3o = c8h17-2e + ch3oh 1.450e+11 0.00 4.571e+03 c8h18-2 + ch3o = c8h17-2f + ch3oh 1.450e+11 0.00 4.571e+03 c8h18-2 + ch3o = c8h17-2g + ch3oh 2.169e+11 0.00 6.548e+03 ! ! c8h18-2 + o2 = c8h17-2a + ho2 6.000e+13 0.00 5.229e+04 c8h18-2 + o2 = c8h17-2b + ho2 1.000e+13 0.00 4.820e+04 c8h18-2 + o2 = c8h17-2c + ho2 2.000e+13 0.00 4.964e+04 c8h18-2 + o2 = c8h17-2d + ho2 2.000e+13 0.00 4.964e+04 c8h18-2 + o2 = c8h17-2e + ho2 2.000e+13 0.00 4.964e+04 c8h18-2 + o2 = c8h17-2f + ho2 2.000e+13 0.00 4.964e+04 c8h18-2 + o2 = c8h17-2g + ho2 3.000e+13 0.00 5.280e+04 ! ! c8h18-2 + c2h5 = c8h17-2a + c2h6 1.000e+11 0.00 1.340e+04 c8h18-2 + c2h5 = c8h17-2b + c2h6 1.000e+11 0.00 7.900e+03 c8h18-2 + c2h5 = c8h17-2c + c2h6 5.000e+10 0.00 1.040e+04 c8h18-2 + c2h5 = c8h17-2d + c2h6 5.000e+10 0.00 1.040e+04 c8h18-2 + c2h5 = c8h17-2e + c2h6 5.000e+10 0.00 1.040e+04 c8h18-2 + c2h5 = c8h17-2f + c2h6 5.000e+10 0.00 1.040e+04 c8h18-2 + c2h5 = c8h17-2g + c2h6 5.000e+10 0.00 1.340e+04 ! ! c8h18-2 + c2h3 = c8h17-2a + c2h4 1.000e+12 0.00 1.800e+04 c8h18-2 + c2h3 = c8h17-2b + c2h4 2.000e+11 0.00 1.430e+04 c8h18-2 + c2h3 = c8h17-2c + c2h4 4.000e+11 0.00 1.680e+04 c8h18-2 + c2h3 = c8h17-2d + c2h4 4.000e+11 0.00 1.680e+04 c8h18-2 + c2h3 = c8h17-2e + c2h4 4.000e+11 0.00 1.680e+04 c8h18-2 + c2h3 = c8h17-2f + c2h4 4.000e+11 0.00 1.680e+04 c8h18-2 + c2h3 = c8h17-2g + c2h4 5.000e+11 0.00 1.800e+04 ! ! c8h18-2 + ch3o2 = c8h17-2a + ch3o2h 1.386e+00 3.97 1.828e+04 c8h18-2 + ch3o2 = c8h17-2b + ch3o2h 2.060e+02 3.12 1.319e+04 c8h18-2 + ch3o2 = c8h17-2c + ch3o2h 1.0185e+01 3.58 1.481e+04 c8h18-2 + ch3o2 = c8h17-2d + ch3o2h 1.0185e+01 3.58 1.481e+04 c8h18-2 + ch3o2 = c8h17-2e + ch3o2h 1.0185e+01 3.58 1.481e+04 c8h18-2 + ch3o2 = c8h17-2f + ch3o2h 1.0185e+01 3.58 1.481e+04 c8h18-2 + ch3o2 = c8h17-2g + ch3o2h 6.930e-01 3.97 1.828e+04 ! ! c8h18-2 + c8h17-2a = c8h17-2b + c8h18-2 2.500e+10 0.00 7.900e+03 rev / 1.500e+11 0.00 1.230e+04 / c8h18-2 + c8h17-2a = c8h17-2c + c8h18-2 5.000e+10 0.00 1.040e+04 rev / 1.500e+11 0.00 1.230e+04 / c8h18-2 + c8h17-2a = c8h17-2d + c8h18-2 5.000e+10 0.00 1.040e+04 rev / 1.500e+11 0.00 1.230e+04 / c8h18-2 + c8h17-2a = c8h17-2e + c8h18-2 5.000e+10 0.00 1.040e+04 rev / 1.500e+11 0.00 1.230e+04 / c8h18-2 + c8h17-2a = c8h17-2f + c8h18-2 5.000e+10 0.00 1.230e+04 rev / 1.500e+11 0.00 1.040e+04 / c8h18-2 + c8h17-2a = c8h17-2g + c8h18-2 7.500e+10 0.00 1.230e+04 rev / 1.500e+11 0.00 1.230e+04 / ! ! c8h18-2 + c8h17-2b = c8h17-2c + c8h18-2 5.000e+10 0.00 1.040e+04 rev / 2.500e+10 0.00 7.900e+03 / c8h18-2 + c8h17-2b = c8h17-2d + c8h18-2 5.000e+10 0.00 1.040e+04 rev / 2.500e+10 0.00 7.900e+03 / c8h18-2 + c8h17-2b = c8h17-2e + c8h18-2 5.000e+10 0.00 1.040e+04 rev / 2.500e+10 0.00 7.900e+03 / c8h18-2 + c8h17-2b = c8h17-2f + c8h18-2 5.000e+10 0.00 1.040e+04 rev / 2.500e+10 0.00 7.900e+03 / c8h18-2 + c8h17-2b = c8h17-2g + c8h18-2 7.500e+10 0.00 1.230e+04 rev / 2.500e+10 0.00 7.900e+03 / ! ! c8h18-2 + c8h17-2c = c8h17-2d + c8h18-2 5.000e+10 0.00 1.040e+04 rev / 5.000e+10 0.00 1.040e+04 / c8h18-2 + c8h17-2c = c8h17-2e + c8h18-2 5.000e+10 0.00 1.040e+04 rev / 5.000e+10 0.00 1.040e+04 / c8h18-2 + c8h17-2c = c8h17-2f + c8h18-2 5.000e+10 0.00 1.040e+04 rev / 5.000e+10 0.00 1.040e+04 / c8h18-2 + c8h17-2c = c8h17-2g + c8h18-2 7.500e+10 0.00 1.230e+04 rev / 5.000e+10 0.00 1.040e+04 / ! ! c8h18-2 + c8h17-2d = c8h17-2e + c8h18-2 5.000e+10 0.00 1.040e+04 rev / 5.000e+10 0.00 1.040e+04 / c8h18-2 + c8h17-2d = c8h17-2f + c8h18-2 5.000e+10 0.00 1.040e+04 rev / 5.000e+10 0.00 1.040e+04 / c8h18-2 + c8h17-2d = c8h17-2g + c8h18-2 7.500e+10 0.00 1.230e+04 rev / 5.000e+10 0.00 1.040e+04 / ! ! c8h18-2 + c8h17-2e = c8h17-2f + c8h18-2 5.000e+10 0.00 1.040e+04 rev / 5.000e+10 0.00 1.040e+04 / c8h18-2 + c8h17-2e = c8h17-2g + c8h18-2 7.500e+10 0.00 1.230e+04 rev / 5.000e+10 0.00 1.040e+04 / ! c8h18-2 + c8h17-2f = c8h17-2g + c8h18-2 7.500e+10 0.00 1.230e+04 rev / 5.000e+10 0.00 1.040e+04 / ! ! ! ! ! ! ! ! 2-methylhexane ! ! ! ! ! ! ! class 3 alkyl radical decomposition ! ! c7h15-2b = nc3h7 + ic4h8 1.71E+12 0.31 26610 ! c7h15-2c = c2h5 + cc5h10 3.08E+13 0.03 28992 c7h15-2c = ch3 + c6h12-2 1.77E+13 0.11 30542 ! ! ! c7h15-2f = dc5h11 + c2h4 2.64E+15 -0.55 31136 h + c7h14-5-2 = c7h15-2f 2.500e+11 0.51 2620.0! ! ! ! ! ! ! ! ! ! ! ! ! ! 2-methylheptane ! ! ! ! ! ! ! class 3 alkyl radical decomposition ! !! ! c8h17-2a = c5h11-1 + c3h6 3.68E+15 -0.56 31359 c8h17-2a = ch3 + c7h14-1 9.55E+14 -0.59 30592 h + c8h16-1-2 = c8h17-2a 2.500e+11 0.51 2620.0 ! c8h17-2b = pc4h9 + ic4h8 1.71E+12 0.31 26610 h + c8h16-1-2 = c8h17-2b 4.240e+11 0.51 1230.0 h + c8h16-2-2 = c8h17-2b 2.500e+11 0.51 2620.0 ! c8h17-2c = nc3h7 + cc5h10 3.08E+13 0.03 28992 c8h17-2c = ch3 + c7h14-2 1.77E+13 0.11 30542 h + c8h16-2-2 = c8h17-2c 2.500e+11 0.51 2620.0 h + c8h16-3-2 = c8h17-2c 2.500e+11 0.51 2620.0 ! c8h17-2d = ic3h7 + c5h10-1 6.98E+12 0.16 24963 c8h17-2d = c2h5 + dc6h12 3.08E+13 0.03 28992 h + c8h16-3-2 = c8h17-2d 2.500e+11 0.51 2620.0 h + c8h16-4-2 = c8h17-2d 2.500e+11 0.51 2620.0 ! c8h17-2e = ic4h9 + c4h8-1 6.98E+12 0.16 24963 c8h17-2e = ch3 + c7h14-5-2 9.55E+14 -0.59 30592 h + c8h16-4-2 = c8h17-2e 2.500e+11 0.51 2620.0 h + c8h16-5-2 = c8h17-2e 2.500e+11 0.51 2620.0 ! c8h17-2f = dc5h11 + c3h6 1.06E+13 0.07 27125 h + c8h16-5-2 = c8h17-2f 2.500e+11 0.51 2620.0 h + c8h16-6-2 = c8h17-2f 2.500e+11 0.51 2620.0 ! ! c8h17-2g = ec6h13 + c2h4 2.64E+15 -0.55 31136 h + c8h16-6-2 = c8h17-2g 2.500e+11 0.51 2620.0 ! ! ! ! ! ! ! ! 2-methylhexane ! ! ! ! ! ! ! class 4 alkyl radical isomerization ! include 5 and 6 membered transition state rings only ! c7h15-2b = c7h15-2f 4.86e+01 2.62 1.200e+04 !Awan 2010 5-5meH=1-5meH, 6m t-p c7h15-2f = c7h15-2c 6.92E+00 3.20 1.6558E+04 !Tsang 2007 1-c6h13=3-c6h13 5m p-s ! ! ! ! ! ! ! ! 2-methylheptane ! ! ! ! ! ! ! class 4 alkyl radical isomerization ! include 5 and 6 membered transition state rings ! c8h17-2a = c8h17-2d 6.92E+00 3.20 1.6558E+04 !Tsang 2007 1-c6h13=3-c6h13 5m p-s c8h17-2a = c8h17-2e 1.82E+02 2.55 1.0960E+04 !Tsang 2007 1-c6h13=2-c6h13 6m p-s c8h17-2a = c8h17-2f 2.96E+00 3.08 1.102E+04 !Tsang 2009 1-octyl=3-octyl. 7m p-s c8h17-2b = c8h17-2e 1.27e+01 3.07 1.744e+04 !Awan 2010 5-5meH=2-5meH, 5m t-s c8h17-2b = c8h17-2f 4.11e+02 2.42 1.150e+04 !Awan 2010 5-5meH=1-5meH, 6m t-s c8h17-2b = c8h17-2g 4.05e+00 2.51 1.38e+04 !estimated by Mani Sarathy 2010, 7m t-p c8h17-2c = c8h17-2f 1.42E+00 3.32 1.614E+04 !Tsang 2009 2-octy=4octyl, 5m s-s c8h17-2g = c8h17-2c 1.82E+02 2.55 1.0960E+04 !Tsang 2007 1-c6h13=2-c6h13 6m p-s c8h17-2g = c8h17-2d 6.92E+00 3.20 1.6558E+04 !Tsang 2007 1-c6h13=3-c6h13 5m p-s ! ! ! ! ! ! ! ! ! 2-methylhexane ! ! ! ! ! class 5 ! h atom abstraction from alkenes by oh, ho2, h, ch3, and o ! ! ! ! the following are global reactions used for simplicity. abstractions form a c7h13-1-2 radical which is a lump of all possible radicals c7h14-5-2 + oh = c7h13-1-2 + h2o 3.280e+08 1.61 -3.500e+01 ! ! c7h14-5-2 + ho2 = c7h13-1-2 + h2o2 4.420e+02 3.37 1.372e+04 ! ! ! the following are global reactions used for simplicity. abstractions form a c7h13-1-2 radical which is a lump of all possible radicals c7h14-5-2 + h = c7h13-1-2 + h2 9.100E+06 2.40 4.471E+03 ! ! the following are global reactions used for simplicity. abstractions form a c7h13-1-2 radical which is a lump of all possible radicals c7h14-5-2 + ch3 = c7h13-1-2 + ch4 1.060e+01 3.46 5.481e+03 ! ! ! the following are global reactions used for simplicity. abstractions form a c7h13-1-2 radical which is a lump of all possible radicals c7h14-5-2 + o = c7h13-1-2 + oh 3.860e+06 2.45 2.830e+03 ! ! ! ! ! ! ! 2-methylhexane ! ! ! ! class 6 addition of radical species to alkenes ! ! c7h14-5-2 + oh = ch3cho + dc5h11 1.00e+11 0.00 -4.00e+03 rev / 0.00 0.00 0.00 / c7h14-5-2 + oh = ch2o + ec6h13 1.00e+11 0.00 -4.00e+03 rev / 0.00 0.00 0.00 / ! c7h14-5-2 + o = ch3cho + cc5h10 1.00e+11 0.00 -1.05e+03 rev / 0.00 0.00 0.00 / c7h14-5-2 + o = ch2o + dc6h12 1.00e+11 0.00 -1.05e+03 rev / 0.00 0.00 0.00 / ! ! ! ! ! ! ! ! 2-methylheptane ! ! ! ! ! ! ! ! class 6 addition of radical species to alkenes ! ! c8h16-1-2 + oh = ch2o + c7h15-2 1.00e+11 0.00 -4.00e+03 rev / 0.00 0.00 0.00 / c8h16-1-2 + oh = ch3coch3 + c5h11-1 1.00e+11 0.00 -4.00e+03 rev / 0.00 0.00 0.00 / c8h16-2-2 + oh = ch3coch3 + c5h11-1 1.00e+11 0.00 -4.00e+03 rev / 0.00 0.00 0.00 / c8h16-5-2 + oh = ch3cho + ec6h13 1.00e+11 0.00 -4.00e+03 rev / 0.00 0.00 0.00 / c8h16-6-2 + oh = ch3cho + ec6h13 1.00e+11 0.00 -4.00e+03 rev / 0.00 0.00 0.00 / c8h16-6-2 + oh = ch2o + c7h15-2f 1.00e+11 0.00 -4.00e+03 rev / 0.00 0.00 0.00 / ! c8h16-1-2 + o = ch2o + c7h14-2 1.00e+11 0.00 -1.05e+03 rev / 0.00 0.00 0.00 / c8h16-1-2 + o = ch3coch3 + c5h10-1 1.00e+11 0.00 -1.05e+03 rev / 0.00 0.00 0.00 / c8h16-2-2 + o = ch3coch3 + c5h10-1 1.00e+11 0.00 -1.05e+03 rev / 0.00 0.00 0.00 / c8h16-5-2 + o = ch3cho + dc6h12 1.00e+11 0.00 -1.05e+03 rev / 0.00 0.00 0.00 / c8h16-6-2 + o = ch3cho + dc6h12 1.00e+11 0.00 -1.05e+03 rev / 0.00 0.00 0.00 / c8h16-6-2 + o = ch2o + c7h14-5-2 1.00e+11 0.00 -1.05e+03 rev / 0.00 0.00 0.00 / ! ! ! ! ! ! ! 2-methylhexane ! class 7 ! ! 2-methylheptane ! class 7 ! ! ! ! ! ! ! ! 2-methylhexane ! ! ! ! ! ! ! ! class 8 alkenyl radical decomposition global reactions ! ! ! the complexity of this section is reduced since only one global alkenyl radical was formed in class 5 (i.e., c7h13-1-2a) c7h13-1-2 = c3h6 + c4h71-4 2.50E+13 0.00 3.000E+04 rev / 1.000E+11 0.00 9.600E+03 / c7h13-1-2 = ic4h8 + c3h5-a 2.50E+13 0.00 2.500E+04 rev / 1.000E+11 0.00 9.600E+03 / c7h13-1-2 = cc5h10 + c2h3 2.50E+13 0.00 3.500E+04 rev / 1.000E+11 0.00 9.600E+03 / ! c7h13-1-2 = c3h5-t + c4h8-1 2.50E+13 0.00 2.500E+04 c7h13-1-2 = ic4h7 + c3h6 2.50E+13 0.00 3.000E+04 rev / 1.000E+11 0.00 9.600E+03 / c7h13-1-2 = ic5h9 + c2h4 2.50E+13 0.00 3.000E+04 rev / 1.000E+11 0.00 9.600E+03 / ! ! ! ! 2-methylheptane ! ! ! ! ! class 8 alkenyl radical decomposition global reactions ! ! c8h15-1-2 = c3h6 + c5h91-5 2.50E+13 0.00 3.000E+04 rev / 1.000E+11 0.00 9.600E+03 / c8h15-1-2 = ic4h8 + c4h71-4 2.50E+13 0.00 3.000E+04 rev / 1.000E+11 0.00 9.600E+03 / c8h15-1-2 = cc5h10 + c3h5-a 2.50E+13 0.00 2.500E+04 rev / 1.000E+11 0.00 9.600E+03 / c8h15-1-2 = dc6h12 + c2h3 2.50E+13 0.00 3.500E+04 rev / 1.000E+11 0.00 9.600E+03 / ! c8h15-1-2 = c3h5-t + c5h10-1 2.50E+13 0.00 2.500E+04 rev / 1.000E+11 0.00 9.600E+03 / c8h15-1-2 = ic4h7 + c4h8-1 2.50E+13 0.00 3.000E+04 rev / 1.000E+11 0.00 9.600E+03 / c8h15-1-2 = ic5h9 + c3h6 2.50E+13 0.00 3.000E+04 rev / 1.000E+11 0.00 9.600E+03 / c8h15-1-2 = ic6h11 + c2h4 2.50E+13 0.00 3.000E+04 rev / 1.000E+11 0.00 9.600E+03 / ! ! ! ! ! ! 2-methylhexane ! ! ! ! ! ! ! ! ! ! class 9 decomposition of alkenes ! ! ! ! c7h14-5-2 = ic4h7 + nc3h7 1.00e+16 0 71000 rev / 1e+13 0.00 0.00 / ! ! ! ! ! ! ! ! ! 2-methylheptane ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! class 9 decomposition of alkenes ! ! c8h16-1-2 = ic4h7 + pc4h9 1.00e+16 0 71000 rev / 1e+13 0.00 0.00 / c8h16-2-2 = ic5h9 + nc3h7 1.00e+16 0 71000 rev / 1e+13 0.00 0.00 / c8h16-3-2 = ic6h11 + c2h5 1.00e+16 0 71000 rev / 1e+13 0.00 0.00 / c8h16-4-2 = c7h13-1-2 + ch3 1.00e+16 0 71000 rev / 1e+13 0.00 0.00 / ! ! c8h16-4-2 = ic3h7 + c5h91-5 1.00e+16 0 71000 rev / 1e+13 0.00 0.00 / c8h16-5-2 = ic4h7 + pc4h9 1.00e+16 0 71000 rev / 1e+13 0.00 0.00 / c8h16-6-2 = ic5h9 + nc3h7 1.00e+16 0 71000 rev / 1e+13 0.00 0.00 / ! ! ! ! ! ! ! ! ! ! ! ! ! 2-methylhexane ! ! ! ! ! ! ! ! ! ! class 10 retroene reactions ! ! ! ! ! ! c7h14-5-2 = ic4h8 + c3h6 1.00e+14 0 57630 ! ! ! ! ! ! ! ! ! 2-methylheptane ! ! ! ! ! class 10 retroene reactions ! ! ! ! ! ! ! ! c8h16-5-2 = ic4h8 + c4h8-1 1.00e+14 0 57630 rev / 0 0.00 0.00 / c8h16-6-2 = cc5h10 + c3h6 1.00e+14 0 57630 rev / 0 0.00 0.00 / ! ! ! ! ! ! ! ! c5 submechanism from westbrooks 2methylhexane mech for ac5h11, bc5h11, cc5h11, dc5h11, ac5h10, bc5h10, cc5h10, ic5h11 ac5h11 = c3h6+c2h5 1.028e+18 -1.19 3.144e+04 rev / 1.500e+11 0.00 1.060e+04 / ac5h11 = c4h8-1+ch3 1.094e+16 -0.86 2.980e+04 rev / 1.500e+11 0.00 9.200e+03 / ac5h11 = dc5h11 3.000e+11 0.00 2.110e+04 rev / 3.000e+11 0.00 2.110e+04 / cc5h11 = c4h8-2+ch3 1.067e+15 -0.77 2.936e+04 rev / 1.500e+11 0.00 9.200e+03 / cc5h11 = bc5h10+h 8.732e+15 -0.83 3.592e+04 rev / 1.000e+13 0.00 3.200e+03 / cc5h11 = cc5h10+h 1.478e+15 -0.56 4.000e+04 rev / 1.000e+13 0.00 2.900e+03 / cc5h11+o2 = bc5h10+ho2 1.500e-19 0.00 2.000e+03 rev / 2.000e-19 0.00 1.750e+04 / cc5h11+o2 = cc5h10+ho2 3.000e-19 0.00 3.000e+03 rev / 2.000e-19 0.00 1.750e+04 / dc5h11 = c2h4+ic3h7 1.138e+15 -0.42 2.701e+04 rev / 3.300e+11 0.00 7.200e+03 / dc5h11 = cc5h10+h 2.199e+16 -0.90 3.748e+04 rev / 1.000e+13 0.00 2.900e+03 / dc5h11+o2 = cc5h10+ho2 3.000e-19 0.00 3.000e+03 rev / 2.000e-19 0.00 1.750e+04 / bc5h10+oh = ic5h9+h2o 1.000e+12 0.00 1.230e+03 rev / 5.000e+12 0.00 2.650e+04 / cc5h10+oh = ic5h9+h2o 1.000e+12 0.00 1.230e+03 rev / 5.000e+12 0.00 2.650e+04 / bc5h10+h = ic5h9+h2 1.000e+12 0.00 3.800e+03 rev / 1.000e+12 0.00 2.500e+04 / cc5h10+h = ic5h9+h2 1.000e+12 0.00 3.800e+03 rev / 1.000e+12 0.00 2.500e+04 / bc5h10+ch3 = ic5h9+ch4 5.000e+11 0.00 7.300e+03 rev / 6.000e+11 0.00 2.500e+04 / cc5h10+ch3 = ic5h9+ch4 5.000e+11 0.00 7.300e+03 rev / 6.000e+11 0.00 2.500e+04 / bc5h10+o = ic5h9+oh 3.700e+05 2.56 -1.130e+03 rev / 1.000e+12 0.00 2.500e+04 / ic5h9 = c3h4-a+c2h5 1.983e+20 -1.63 5.924e+04 rev / 2.000e+11 0.00 8.300e+03 / bc5h10 = ch3+c4h72-2 1.000e+16 0.00 7.100e+04 rev / 1.000e+13 0.00 0.000e+00 / cc5h10 = ch3+c4h72-2 1.000e+16 0.00 7.100e+04 rev / 1.000e+13 0.00 0.000e+00 / !c6 submechanism from westbrook's 2methylhexane mechanism for ec6h13, dc6h13, dc6h12, cc6h12, and ic6h11 dc6h13 = ic3h7+c3h6 4.803e+13 -0.03 2.790e+04 rev/ 1.000e+11 0.00 7.800e+03 / dc6h13 = cc6h12+h 4.770e+15 -0.73 3.786e+04 rev/ 1.600e+13 0.00 2.900e+03 / dc6h13 = dc6h12+h 2.237e+15 -0.55 3.876e+04 rev/ 1.600e+13 0.00 1.200e+03 / ec6h13 = ic4h9+c2h4 1.616e+18 -1.56 3.040e+04 rev/ 1.700e+11 0.00 7.800e+03 / ec6h13 = dc6h12+h 3.314e+16 -0.89 3.795e+04 rev/ 1.600e+13 0.00 2.900e+03 / ! dc6h13+o2 = cc6h12+ho2 3.000e-19 0.00 3.000e+03 rev/ 2.000e-19 0.00 1.750e+04 / dc6h13+o2 = dc6h12+ho2 4.500e-19 0.00 5.020e+03 rev/ 2.000e-19 0.00 1.750e+04 / ec6h13+o2 = dc6h12+ho2 3.000e-19 0.00 3.000e+03 rev/ 2.000e-19 0.00 1.750e+04 / ! cc6h12+oh = ic6h11+h2o 3.000e+13 0.00 1.230e+03 rev/ 8.986e+14 -0.06 3.864e+04 / dc6h12+oh = ic6h11+h2o 3.000e+13 0.00 1.230e+03 rev/ 4.214e+14 0.11 4.124e+04 / ! cc6h12+h = ic6h11+h2 3.700e+13 0.00 3.900e+03 rev/ 2.560e+14 -0.06 2.615e+04 / dc6h12+h = ic6h11+h2 3.700e+13 0.00 3.900e+03 rev/ 1.200e+14 0.11 2.875e+04 / ! cc6h12+ch3 = ic6h11+ch4 1.000e+12 0.00 7.300e+03 rev/ 1.807e+14 -0.06 3.003e+04 / dc6h12+ch3 = ic6h11+ch4 1.000e+12 0.00 7.300e+03 rev/ 8.476e+13 0.11 3.263e+04 / ! cc6h12+o = ic6h11+oh 2.304e+11 0.06 9.745e+03 rev/ 7.000e+11 0.00 2.990e+04 / dc6h12+o = ic6h11+oh 4.912e+11 -0.11 7.145e+03 rev/ 7.000e+11 0.00 2.990e+04 / ! ic6h11 = c3h6+c3h5-a 2.500e+13 0.00 4.500e+04 rev/ 0.000 0.00 0.000 / ! ! cc6h12+oh = ic4h9+ch3cho 1.000e+11 0.00 -4.000e+03 rev/ 0.000 0.00 0.000 / dc6h12+oh = dc5h11+ch2o 1.000e+11 0.00 -4.000e+03 rev/ 0.000 0.00 0.000 / ! cc6h12+o = ic4h9+ch3co 1.000e+11 0.00 -1.050e+03 rev/ 0.000 0.00 0.000 / dc6h12+o = dc5h11+hco 1.000e+11 0.00 -1.050e+03 rev/ 0.000 0.00 0.000 / ! cc6h12 = ch3+ic5h9 1.000e+16 0.00 7.100e+04 rev/ 1.000e+13 0.00 0.000 / dc6h12 = ic3h7+c3h5-a 1.000e+16 0.00 7.100e+04 rev/ 1.000e+13 0.00 0.000 / ! ! !ch3chcho chemistry ch3chcho = c2h3cho+h 3.515e+15 -0.51 4.106e+04 rev / 6.500e+12 0.00 2.900e+03 / ch3chcho = ch3chco+h 1.135e+16 -0.66 4.031e+04 rev / 5.000e+12 0.00 1.200e+03 / ch3chcho+o2 = ch3chco+ho2 1.810e+11 0.00 1.840e+03 rev / 2.731e+10 -0.01 1.269e+04 / ch3chcho+o2 = c2h3cho+ho2 2.725e+11 0.00 7.240e+03 rev / 1.726e+11 -0.16 1.904e+04 / ch3chcho+o2 = ch3cho+co+oh 3.620e+10 0.00 0.000e+00 rev / 0.000e+00 0.00 0.000e+00 / ! end