!A comprehensive experimental and modeling study of iso-pentanol combustion ! !Submitted to Combustion and Flame, May 2013 ! !S. Mani Sarathy1*, Sungwoo Park1, Bryan Weber2, Weijing Wang3, Peter Veloo4, !Alexander C. Davis1, Casimir Togbe5, Charles K. Westbrook6, Okjoo Park7, !Guillaume Dayma5, Zhaoyu Luo2, Matthew A. Oehlschlaeger3, Fokion Egolfopoulos7, !Tianfeng Lu2, William J. Pitz6, Chih-Jen Sung2, Philippe Dagaut5 ! !1 Clean Combustion Research Center, King Abdullah University of Science and Technology, Thuwal, Kingdom of Saudi Arabia !2 Department of Mechanical Engineering, University of Connecticut, Storrs, CN, United States !3 Mechanical, Aerospace, and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY, USA !4 Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ, USA !5 CNRS-INSIS, 1C, Ave de la Recherche Scientifique, Orleans Cedex 2, France !6 Lawrence Livermore National Laboratory, Livermore, CA, USA !7 Department of Aerospace and Mechanical Engineering, University of Southern California, Los Angeles, CA 90089, USA ! !*Corresponding Author: !S. Mani Sarathy !mani.sarathy@kaust.edu.sa !Clean Combustion Research Center, King Abdullah University of Science and Technology !Thuwal 23955-6900 !Kingdom of Saudi Arabia ! ! Skeletal Mechanism ! ! elements c h n o ar he !to modify end SPECIES he ar h h2 o o2 oh oh* h2o n2 ho2 h2o2 co co2 ch2o hco hcoh hocho hoch2o ch3oh ch2oh ch3o ch3o2 ch4 ch3 ch2 ch2(s) c ch ch* c2h6 c2h5 c2h4 c2h3 c2h2 c2h ch3cho c2h3oh c2h2oh ch3co ch2cho ho2ch2co ch2co hcco hccoh c2h5oh c2h5o pc2h4oh sc2h4oh o2c2h4oh c2h5o2 c2h4o2h c2h4o1-2 c2h3o1-2 ch3coch3 ch3coch2 c2h3cho c2h3co c2h5cho c2h5co ch3oco c3h8 ic3h7 nc3h7 c3h6 c3h5-a c3h5-s c3h5-t c3h4-p c3h4-a c3h3 c3h5o c3h6ooh2-1 c3h6ooh2-2 ic3h7o2 ic3h7o ch3chco h2cc c4h10 c4h8-1 c4h8-2 pc4h9 sc4h9 c4h71-1 c4h71-2 c4h71-3 c4h71-4 c4h72-2 c4h6 pc4h9o c4h7o c2h5coch3 c2h5coch2 ch2ch2coch3 ch3chcoch3 c2h3coch3 ch3choococh3 ch2choohcoch3 nc3h7cho nc3h7co c3h6cho-1 c3h6cho-2 c3h6cho-3 c2h5chco sc3h5cho sc3h5co ic4h10 ic4h9 tc4h9 ic4h8 ic4h7 tc4h9o2 tc4h8o2h-i ic4h8o2h-t ic4h8o tc4h9o ic4h7o ic3h7cho tc3h6cho ic3h7co ic3h6cho ic4h7oh ic4h6oh ic3h5cho ic3h5co ic3h6co tc3h6oh ic3h5oh ch2cch2oh tc4h8cho c3h5oh c4h4 c4h3-i c4h3-n c4h612 c4h2 c4h5-i c4h5-n ch3chchco ch2chchcho c2h3choch2 c4h5-2 c4h6-2 c4h6o23 ch3chchcho h2c4o c4h8oh-1 c4h8oh-2 c4h8oh-3 c4h8oh-4 c4h6oh1-32 c4h7oh1-1 c4h6oh1-13 c4h5oh-13 c4h7oh2-1 c4h7oh1-4 ic3h6oh c3h6oh-1 c4h7oh2-2 c4h7oh1-2 c4h7oh1-3 ch3chchoh c3h6oh-2 ic3h6choh ic3h5ch2oh cc5h10 ic5h9 dc5h11 c5h81-3 ic5h11oh ic4h9cho ic4h9co ic4h8cho-1 ic4h8cho-2 ic4h8cho-3 ac3h5cho ac3h5co c2h3chcho ic5h10oh-1 ic5h10oh-2 ic5h10oh-3 ic5h10oh-4 ic5h11o ic5h9oh1-1 ic5h9oh1-2 ic5h9oh1-3 ic5h8oh32 END REACTIONS !!!start c4_54.8_releasereactions ! search "mani" for reactions removed from base chemistry h+o2<=>o+oh 9.65e+14 -0.262 1.62e+04 o+h2<=>h+oh 5.080e+04 2.670 6.292e+03 oh+h2<=>h+h2o 2.247e8 1.520 3.450e+03 o+h2o<=>oh+oh 3.445e+06 2.020 1.340e+04 h2+m<=>h+h+m 4.577e+19 -1.400 1.044e+05 h2/ 2.5/ h2o/ 12/ co/ 1.9/ co2/ 3.8/ ch4/ 2/ c2h6/ 3/ o+o+m<=>o2+m 6.165e+15 -0.500 0.000e+00 h2/ 2.5/ h2o/ 12/ co/ 1.9/ co2/ 3.8/ ch4/ 2/ c2h6/ 3/ o+h+m<=>oh+m 4.714e+18 -1.000 0.000e+00 h2/ 2.5/ h2o/ 12/ co/ 1.5/ co2/ 2/ ch4/ 2/ c2h6/ 3/ h+oh+m<=>h2o+m 2.5e+22 -2.000 0.000e+00 h2/ 2.5/ h2o/ 12/ co/ 1.9/ co2/ 3.8/ ch4/ 2/ c2h6/ 3/ h+o2(+m)<=>ho2(+m) 4.650e+12 0.440 0.000e+00 low/ 1.737e+19 -1.23 0.000e+00/ troe/ 0.67 1e-30 1e30 1e30/ h2/ 1.3/ co/ 1.9/ co2/ 3.8/ h2o/ 10.0/ ch4/ 2/ c2h6/ 3/ h+o2(+ar)<=>ho2(+ar) 4.650e+12 0.440 0.000e+00 low/ 6.810e+18 -1.200 0.0/ troe/ 0.70 1.0e-30 1.0e+30 1.0e+30/ h+o2(+he)<=>ho2(+he) 4.650e+12 0.440 0.000e+00 low/ 6.128e+18 -1.20 0.000e+00/ troe/ 0.59 1e-30 1e30 1e30/ ho2+h<=>oh+oh 7.079e+13 0.00 2.950e+02 h2+o2<=>h+ho2 5.176e+05 2.433 53502.0 ho2+o<=>oh+o2 3.250e+13 0.000 0.000e+00 ho2+oh<=>h2o+o2 2.890e+13 0.000 -4.970e+02 ho2+ho2<=>h2o2+o2 1.030e+14 0.000 1.104e+04 dup ho2+ho2<=>h2o2+o2 1.940e+11 0.000 -1.409e+03 dup h2o2(+m)<=>oh+oh(+m) 2.00e+12 0.90 4.8749+04 low/ 3.658e+24 -2.30 4.8749+04/ troe/ 0.43 1e-30 1e+30/ o2/ 0.68/ h2/ 2.5/ co/ 1.9/ co2/ 3.8/ h2o/ 0.0/ h2o2/ 5.2/ ch4/ 2/ c2h6/ 3/ h2o2(+he)<=>oh+oh(+he) 2.00e+12 0.90 4.8749+04 low/ 1.609e+24 -2.30 4.8749+04/ troe/ 0.44 1e-30 1e+30/ h2o2(+h2o)<=>oh+oh(+h2o) 2.00e+12 0.90 4.8749+04 low/ 1.865e+25 -2.30 4.8749+04/ troe/ 0.51 1e-30 1e+30/ h2o2+h<=>h2o+oh 2.410e+13 0.000 3.970e+03 h2o2+h<=>h2+ho2 2.150e+10 1.000 6.000e+03 h2o2+o<=>oh+ho2 9.550e+06 2.000 3.970e+03 h2o2+oh<=>h2o+ho2 1.74e+12 0.000 3.18e+02 dup h2o2+oh<=>h2o+ho2 7.59e+13 0.000 7.269e+03 dup co+o+m<=>co2+m 3.00e+14 0 3000 h2/ 2.5/ h2o/ 6/ co/ 1.9/ co2/ 3.8/ ch4/ 2/ c2h6/ 3/ co+o2<=>co2+o 1.050e+12 0.000 4.254e+04 co+oh<=>co2+h 6.341e+04 2.053 -355.67 duplicate co+oh<=>co2+h 5.757e+12 -0.664 331.83 duplicate co+ho2<=>co2+oh 1.570e+05 2.180 1.794e+04 hco+m<=>h+co+m 4.750e+11 0.660 1.487e+04 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 hco+h<=>co+h2 7.340e+13 0.000 0.000e+00 hco+o<=>co+oh 3.020e+13 0.000 0.000e+00 hco+o<=>co2+h 3.000e+13 0.000 0.000e+00 hco+oh<=>co+h2o 1.020e+14 0.000 0.000e+00 hco+ho2=>co2+h+oh 3.000e+13 0.000 0.000e+00 hco+hco=>h2+co+co 3.000e+12 0.000 0.000e+00 hco+ch3<=>ch4+co 2.650e+13 0.000 0.000e+00 ch2o+o2<=>hco+ho2 8.070e+15 0.000 5.342e+04 hco+hco<=>ch2o+co 1.800e+13 0.000 0.000e+00 !h+o+m<=>m+oh* 1.50e+13 0.0 5.975e3 !h2/ 1/ h2o/ 6.5/ o2/ 0.4/ n2/ 0.4/ oh*+h2o<=>oh+h2o 5.930e+12 0.5 -8.60e2 oh*+h2<=>oh+h2 2.950e+12 0.5 -4.44e2 oh*+n2<=>oh+n2 1.080e+11 0.5 -1.242e3 oh*+oh<=>oh+oh 6.010e+12 0.5 -7.64e2 oh*+h<=>oh+h 1.310e+12 0.5 -1.67e2 oh*<=>oh+hv 1.450e+06 0.0 0.0 oh*+o2<=>oh+o2 2.100e+12 0.5 -4.78e2 oh*+co2<=>oh+co2 2.750e+12 0.5 -9.68e2 oh*+co<=>oh+co 3.230e+12 0.5 -7.87e2 oh*+ch4<=>oh+ch4 3.360e+12 0.5 -6.35e2 ch+o2<=>co+oh* 4.040e+13 0.0 0.0 c2h+o<=>co+ch* 6.200e+12 0.0 0.0 c+h+m<=>ch*+m 6.000e+14 0.0 6.94e3 c2h+o2<=>co2+ch* 2.170e+10 0.0 0.0 ch*+h2o<=>ch+h2o 5.300e+13 0.0 0.0 ch*+co<=>ch+co 2.440e+12 0.5 0.0 ch*+co2<=>ch+co2 2.410e-01 4.3 -1.694e3 ch*+o2<=>ch+o2 2.480e+06 2.14 -1.72e3 ch*+h2<=>ch+h2 1.470e+14 0.0 1.361e3 ch*+ch4<=>ch+ch4 1.730e+13 0.0 1.67e2 ch*<=>ch+hv 1.860e+06 0.0 0.0 ch*+n2<=>ch+n2 303.0 3.4 -381 hco+h(+m)<=>ch2o(+m) 1.090e+12 0.480 -2.600e+02 low/ 1.3500e+24 -2.5700e+00 1.4250e+03/ troe/ 7.8240e-01 2.7100e+02 2.7550e+03 6.5700e+03/ 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 low/ 5.0700e+27 -3.4200e+00 8.4348e+04/ troe/ 9.3200e-01 1.9700e+02 1.5400e+03 1.0300e+04/ 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 ch2o+h<=>hco+h2 5.740e+07 1.900 2.740e+03 ch2o+o<=>hco+oh 6.260e+09 1.150 2.260e+03 ch2o+ch3<=>hco+ch4 3.830e+01 3.360 4.312e+03 ch2o+ho2<=>hco+h2o2 1.8800e+04 2.700 1.152e+04 ch2o+oh<=>hoch2o 4.500e+15 -1.100 0.000e+00 hoch2o<=>hocho+h 1.000e+14 0.000 1.490e+04 hocho<=>co+h2o 2.450e+12 0.000 6.047e+04 hocho<=>co2+h2 2.950e+09 0.000 4.852e+04 hocho+oh=>h2o+co2+h 2.620e+06 2.060 9.160e+02 hocho+oh=>h2o+co+oh 1.850e+07 1.510 -9.620e+02 hocho+h=>h2+co2+h 4.240e+06 2.100 4.868e+03 hocho+h=>h2+co+oh 6.030e+13 -0.350 2.988e+03 hocho+ch3=>ch4+co+oh 3.900e-07 5.800 2.200e+03 hocho+ho2=>h2o2+co+oh 1.000e+12 0.000 1.192e+04 hocho+o=>co+oh+oh 1.770e+18 -1.900 2.975e+03 ch3o(+m)<=>ch2o+h(+m) 6.800e+13 0.000 2.617e+04 low/ 1.8670e+25 -3.0000e+00 2.4307e+04/ troe/ 9.0000e-01 2.5000e+03 1.3000e+03 1.0000e+99/ 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 ch2o+ch3o<=>ch3oh+hco 6.620e+11 0.000 2.294e+03 ch3+ch3oh<=>ch4+ch3o 1.440e+01 3.100 6.935e+03 ch3o+ch3<=>ch2o+ch4 1.200e+13 0.000 0.000e+00 ch3o+h<=>ch2o+h2 2.000e+13 0.000 0.000e+00 ch3o+ho2<=>ch2o+h2o2 3.010e+11 0.000 0.000e+00 ch2o+h(+m)<=>ch2oh(+m) 5.400e+11 0.454 3.600e+03 low/ 1.2700e+32 -4.8200e+00 6.5300e+03/ troe/ 7.1870e-01 1.0300e+02 1.2910e+03 4.1600e+03/ 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 dup ch2oh+o2<=>ch2o+ho2 2.410e+14 0.000 5.017e+03 dup ch2oh+h<=>ch2o+h2 6.000e+12 0.000 0.000e+00 ch2oh+ho2<=>ch2o+h2o2 1.200e+13 0.000 0.000e+00 ch2oh+hco<=>ch2o+ch2o 1.800e+14 0.000 0.000e+00 ch2oh+ch3o<=>ch2o+ch3oh 2.400e+13 0.000 0.000e+00 ch3oh+hco<=>ch2oh+ch2o 9.630e+03 2.900 1.311e+04 oh+ch2oh<=>h2o+ch2o 2.400e+13 0.000 0.000e+00 o+ch2oh<=>oh+ch2o 4.200e+13 0.000 0.000e+00 ch2oh+ch2oh<=>ch2o+ch3oh 3.000e+12 0.000 0.000e+00 ch2oh+ho2<=>hoch2o+oh 1.000e+13 0.000 0.000e+00 ch3oh(+m)<=>ch3+oh(+m) 2.084e+18 -0.615 92540.551 low/ 1.50e+43 -6.99452 97992.19126/ troe/ -4.748e-01 35578.477 1116.46 9.023e+03/ ch3oh(+m)<=>ch2(s)+h2o(+m) 3.121e+18 -1.017 91711.972 low/ 1.43e+47 -8.22668 99417.09727/ troe/ 2.545e+00 3289.782 47315.58 4.711e+04/ ch3oh(+m)<=>ch2oh+h(+m) 7.896e-03 5.038 84467.37 low/ 3.39e+42 -7.24388 105230.2692/ troe/ -7.391e+01 37053.795 41496.40 5.220e+03/ ch3oh+h<=>ch2oh+h2 3.07e+05 2.55 5.44e+03 ch3oh+h<=>ch3o+h2 1.99e+05 2.56 1.03e+04 ch3oh+o<=>ch2oh+oh 3.880e+05 2.500 3.080e+03 ch3oh+oh<=>ch2oh+h2o 3.08e+04 2.65 -806.7 ch3oh+oh<=>ch3o+h2o 1.50e+02 3.03 -763 ch3oh+o2<=>ch2oh+ho2 2.050e+13 0.000 4.490e+04 ch3oh+ho2<=>ch2oh+h2o2 1.080e+04 2.550 1.053e+04 ch3oh+ch3<=>ch2oh+ch4 3.190e+01 3.170 7.172e+03 ch3o+ch3oh<=>ch2oh+ch3oh 3.000e+11 0.000 4.074e+03 ch3o+ch3o<=>ch3oh+ch2o 6.030e+13 0.000 0.000e+00 ch3+h(+m)<=>ch4(+m) 6.350e+15 -0.630 383.00 low/ 2.477e+33 -4.760 2440.00/ troe/ 0.7830 74.00 2941.00 6964.0/ 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 ch4+oh<=>ch3+h2o 5.830e+04 2.600 2.190e+03 ch4+o<=>ch3+oh 1.020e+09 1.500 8.600e+03 ch4+ho2<=>ch3+h2o2 1.130e+01 3.740 2.101e+04 ch4+ch2<=>ch3+ch3 2.460e+06 2.000 8.270e+03 ch3+oh(+m)<=>ch2(s)+h2o(+m) 1.128e+15 -0.63327 -493.15597 high/ 2.394e-03 4.096 -1241.875/ troe/ 2.122e+00 837.667 2326.05 4.432e+03/ ch3+oh(+m)<=>ch2o+h2(+m) 282320.078 1.46878 -3270.56495 high/ 5.88e-14 6.721 -3022.227/ troe/ 1.671e+00 434.782 2934.21 3.919e+03/ ch3+oh(+m)<=>ch2oh+h(+m) 6.58e+09 0.996 3191.122 high/ 5.86e-06 5.009 1886.4578/ troe/ 1.349e+00 612.150 2296.27 4.411e+03/ ch3+oh(+m)<=>h+ch3o(+m) 1.20e+09 1.014 11947.831 high/ 1.78e-46 18.59 -27.41384/ troe/ 2.897e+00 1873.279 3323.16 3.675e+03/ ch3+oh(+m)<=>hcoh+h2(+m) 6.39e+08 0.82548 -3097.9636 high/ 3.00e-11 6.225 -3125.551/ troe/ 2.386e+00 806.021 2201.70 4.440e+03/ hcoh+oh<=>hco+h2o 2.00e+13 0.0 0.0 hcoh+h<=>ch2o+h 2.00e+14 0.0 0.0 hcoh+o<=>co2+h+h 5.00e+13 0.0 0.0 hcoh+o<=>co+oh+h 3.00e+13 0.0 0.0 hcoh+o2<=>co2+h+oh 5.00e+12 0.0 0.0 hcoh+o2<=>co2+h2o 3.00e+13 0.0 0.0 ch3+ho2<=>ch3o+oh 1.000e+12 0.269 -6.875e+02 ch3+ho2<=>ch4+o2 1.160e+05 2.230 -3.022e+03 ch3+o<=>ch2o+h 5.540e+13 0.050 -1.360e+02 ch3+o2<=>ch3o+o 7.546e+12 0.000 2.832e+04 ch3+o2<=>ch2o+oh 2.641e+00 3.283 8.105e+03 ch3+o2(+m)<=>ch3o2(+m) 7.812e+09 0.900 0.000e+00 low/ 6.8500e+24 -3.0000e+00 0.0000e+00/ troe/ 6.0000e-01 1.0000e+03 7.0000e+01 1.7000e+03/ ch3o2+ch3<=>ch3o+ch3o 2.540e+12 0.000 -1.411e+03 ch3o2+ch3o2=>ch2o+ch3oh+o2 3.110e+14 -1.610 -1.051e+03 ch3o2+ch3o2=>o2+ch3o+ch3o 1.400e+16 -1.610 1.860e+03 ch3o2+h<=>ch3o+oh 9.600e+13 0.000 0.000e+00 ch3o2+o<=>ch3o+o2 3.600e+13 0.000 0.000e+00 ch3o2+oh<=>ch3oh+o2 6.000e+13 0.000 0.000e+00 ch2(s)+n2<=>ch2+n2 1.500e+13 0.000 600.00 ch2(s)+h<=>ch+h2 3.000e+13 0.000 0.00 ch2(s)+o<=>co+h2 1.500e+13 0.000 0.00 ch2(s)+o<=>hco+h 1.500e+13 0.000 0.00 ch2(s)+oh<=>ch2o+h 3.000e+13 0.000 0.00 ch2(s)+h2<=>ch3+h 7.000e+13 0.000 0.00 ch2(s)+o2<=>ch2+o2 1.500e+13 0.000 600.00 ch2(s)+h2o<=>ch2+h2o 3.000e+13 0.000 0.00 ch2(s)+co<=>ch2+co 9.000e+12 0.000 0.00 ch2(s)+co2<=>ch2+co2 7.000e+12 0.000 0.00 ch2(s)+co2<=>ch2o+co 1.400e+13 0.000 0.00 ch2+h(+m)<=>ch3(+m) 2.500e+16 -0.800 0.000e+00 low/ 3.2000e+27 -3.1400e+00 1.2300e+03/ troe/ 6.8000e-01 7.8000e+01 1.9950e+03 5.5900e+03/ h2/ 2/ h2o/ 6/ co/ 1.5/ co2/ 2/ ch4/ 2/ c2h6/ 3/ ch2+o2<=>ch2o+o 1.26e+06 2.4202 1604.0 ch2+o2<=>co2+h2 2.05e+09 0.9929 -269.4 ch2+o=>co+h+h 5.000e+13 0.000 0.000e+00 ch2+h<=>ch+h2 1.000e+18 -1.560 0.000e+00 dup ch2+oh<=>ch+h2o 1.130e+07 2.000 3.000e+03 ch+o2<=>hco+o 3.300e+13 0.000 0.000e+00 c+oh<=>co+h 5.000e+13 0.000 0.000e+00 c+o2<=>co+o 5.000e+13 0.000 0.000e+00 ch+h<=>c+h2 1.100e+14 0.000 0.00 ch+o<=>co+h 5.700e+13 0.000 0.000e+00 ch+oh<=>hco+h 3.000e+13 0.000 0.000e+00 ch2+h<=>ch+h2 2.700e+11 0.670 2.570e+04 dup ch+h2o<=>h+ch2o 1.713e+13 0.000 -7.550e+02 ch+co2<=>hco+co 1.700e+12 0.000 6.850e+02 ch3+ch3(+m)<=>c2h6(+m) 2.277e+15 -0.69 1.7486e+02 low/ 8.054e+31 -3.75 9.816e+02/ troe/ 0.0 570.0 1.e+30 1.e+30/ h2o/ 5/ co/ 2/ co2/ 3/ c2h5+h(+m)<=>c2h6(+m) 5.210e+17 -0.990 1.580e+03 low/ 1.9900e+41 -7.0800e+00 6.6850e+03/ troe/ 8.4200e-01 1.2500e+02 2.2190e+03 6.8820e+03/ 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 c2h6+o<=>c2h5+oh 3.550e+06 2.400 5.830e+03 c2h6+oh<=>c2h5+h2o 1.480e+07 1.900 9.500e+02 c2h6+o2<=>c2h5+ho2 6.030e+13 0.000 5.187e+04 c2h6+ch3<=>c2h5+ch4 5.480e-01 4.000 8.280e+03 c2h6+ho2<=>c2h5+h2o2 3.460e+01 3.610 1.692e+04 c2h6+ch3o<=>c2h5+ch3oh 2.410e+11 0.000 7.090e+03 c2h6+ch<=>c2h5+ch2 1.100e+14 0.000 -2.600e+02 ch2(s)+c2h6<=>ch3+c2h5 1.200e+14 0.000 0.000e+00 c2h4+h(+m)<=>c2h5(+m) 5.27e+09 1.183 1272.7 low/ 2.027e+40 -6.642e+00 5.769e+03/ troe/ 9.76e-01 9.99e+09 3.84e+02 3.29e+09/ h2/ 2.0/ h2o/ 6.0/ ch4/ 2.0/ co/ 1.5/ co2/ 2.0/ c2h6/ 3.0/ c2h4+c2h4<=>c2h5+c2h3 4.820e+14 0.000 7.153e+04 ch3+c2h5<=>ch4+c2h4 1.180e+04 2.450 -2.921e+03 ch3+ch3(+m)<=>c2h5+h(+m) 4.989e12 0.099 1.06e4 high/ 3.802e-7 4.838 7.710e3/ sri/ 1.641 4334 2725/ c2h5+h<=>c2h4+h2 2.000e+12 0.000 0.000e+00 c2h5+o<=>ch3cho+h 1.100e+14 0.000 0.000e+00 c2h5+ho2<=>c2h5o+oh 1.100e+13 0.000 0.000e+00 ch3o2+c2h5<=>ch3o+c2h5o 8.000e+12 0.000 -1.000e+03 c2h5o+o2<=>ch3cho+ho2 4.280e+10 0.000 1.097e+03 ch3+ch2o<=>c2h5o 3.000e+11 0.000 6.336e+03 ch3cho+h<=>c2h5o 4.61e+07 1.71 7.09e+03 c2h5+o2<=>c2h5o2 3.398e+53 -13.90 9.279e+03 PLOG/ 0.04 3.398e+53 -13.90 9.279e+03/ PLOG/ 1.00 9.362e+59 -15.28 1.424e+04/ PLOG/ 10.00 1.262e+60 -14.91 1.624e+04/ c2h5+o2<=>c2h4o2h 2.103e+34 -9.01 5.444e+03 PLOG/ 0.04 2.103e+34 -9.01 5.444e+03/ PLOG/ 1.00 4.884e+33 -8.31 7.710e+03/ PLOG/ 10.00 1.705e+45 -11.49 1.459e+04/ c2h5+o2<=>c2h4+ho2 2.094e+09 0.49 -3.914e+02 dup PLOG/ 0.04 2.094e+09 0.49 -3.914e+02/ PLOG/ 1.00 1.843e+07 1.13 -7.206e+02/ PLOG/ 10.00 7.561e+14 -1.01 4.749e+03/ c2h5+o2<=>c2h4+ho2 6.609e+00 3.51 1.416e+04 dup c2h5+o2<=>c2h4o1-2+oh 1.303e+03 1.93 -5.027e+02 PLOG/ 0.04 1.303e+03 1.93 -5.027e+02/ PLOG/ 1.00 2.438e+02 2.18 -6.249e+01/ PLOG/ 10.00 4.621e+09 0.15 5.409e+03/ c2h5+o2<=>ch3cho+oh 4.908e-06 4.76 2.543e+02 PLOG/ 0.04 4.908e-06 4.76 2.543e+02/ PLOG/ 1.00 6.803e-02 3.57 2.643e+03/ PLOG/ 10.00 8.265e+02 2.41 5.285e+03/ c2h4o2h<=>c2h5o2 2.653e-16 6.96 2.396e+03 PLOG/ 0.04 2.653e-16 6.96 2.396e+03/ PLOG/ 1.00 1.064e+41 -10.10 2.603e+04/ PLOG/ 10.00 1.203e+36 -8.13 2.702e+04/ c2h5o2<=>ch3cho+oh 1.237e+35 -9.42 3.636e+04 PLOG/ 0.04 1.237e+35 -9.42 3.636e+04/ PLOG/ 1.00 1.687e+36 -9.22 3.870e+04/ PLOG/ 10.00 2.520e+41 -10.20 4.371e+04/ c2h5o2<=>c2h4+ho2 1.782e+32 -7.10 3.284e+04 PLOG/ 0.04 1.782e+32 -7.10 3.284e+04/ PLOG/ 1.00 2.701e+37 -8.47 3.584e+04/ PLOG/ 10.00 1.980e+38 -8.46 3.790e+04/ c2h5o2<=>c2h4o1-2+oh 5.778e+45 -11.90 4.112e+03 PLOG/ 0.04 5.778e+45 -11.90 4.112e+03/ PLOG/ 1.00 1.916e+43 -10.75 4.240e+04/ PLOG/ 10.00 3.965e+43 -10.46 4.558e+04/ c2h4o2h<=>c2h4o1-2+oh 8.959e+38 -9.40 2.066e+04 PLOG/ 0.04 8.959e+38 -9.40 2.066e+04/ PLOG/ 1.00 1.224e+37 -8.32 2.146e+04/ PLOG/ 10.00 8.848e+30 -6.08 2.066e+04/ c2h4o2h<=>c2h4+ho2 3.918e+40 -10.20 2.225e+04 PLOG/ 0.04 3.918e+40 -10.20 2.225e+04/ PLOG/ 1.00 6.825e+40 -9.61 2.384e+04/ PLOG/ 10.00 3.980e+34 -7.25 2.325e+04/ c2h4o2h<=>ch3cho+oh 5.819e+26 -7.97 2.086e+04 PLOG/ 0.04 5.819e+26 -7.97 2.086e+04/ PLOG/ 1.00 5.520e+34 -9.88 2.623e+04/ PLOG/ 10.00 1.188e+34 -9.02 2.921e+04/ c2h4o1-2<=>ch3+hco 3.630e+13 0.000 5.720e+04 c2h4o1-2<=>ch3cho 7.407e+12 0.000 5.380e+04 c2h4o1-2+oh<=>c2h3o1-2+h2o 1.780e+13 0.000 3.610e+03 c2h4o1-2+h<=>c2h3o1-2+h2 8.000e+13 0.000 9.680e+03 c2h4o1-2+ho2<=>c2h3o1-2+h2o2 1.130e+13 0.000 3.043e+04 c2h4o1-2+ch3<=>c2h3o1-2+ch4 1.070e+12 0.000 1.183e+04 c2h4o1-2+ch3o<=>c2h3o1-2+ch3oh 1.200e+11 0.000 6.750e+03 c2h3o1-2<=>ch3co 8.500e+14 0.000 1.400e+04 c2h3o1-2<=>ch2cho 1.000e+14 0.000 1.400e+04 ch3cho(+m)<=>ch3+hco(+m) 2.45e+22 -1.74 86355.02 low/ 1.02976e+59 -11.3 95912.49/ troe/ 0.00249 718.11861 6.08949 3780.01844/ ch3cho(+m)<=>ch4+co(+m) 2.72e+21 -1.74 86355.02 low/ 1.14418e+58 -11.3 95912.49/ troe/ 0.00249 718.11861 6.08949 3780.01844/ ch3cho+h<=>ch3co+h2 1.31e+05 2.58 1.22e+03 ch3cho+h<=>ch2cho+h2 2.72e+03 3.1 5.21e+03 ch3cho+o<=>ch3co+oh 5.940e+12 0.000 1.868e+03 ch3cho+oh<=>ch3co+h2o 3.370e+12 0.000 -6.190e+02 ch3cho+o2<=>ch3co+ho2 3.010e+13 0.000 3.915e+04 ch3cho+ch3<=>ch3co+ch4 7.080e-04 4.580 1.966e+03 ch3cho+ho2<=>ch3co+h2o2 3.010e+12 0.000 1.192e+04 ch3cho+oh<=>ch3+hocho 3.000e+15 -1.076 0.000e+00 ch3cho+oh<=>ch2cho+h2o 1.720e+05 2.400 8.150e+02 ch3co(+m)<=>ch3+co(+m) 1.07e+12 6.30e-01 1.69e+04 low/ 5.65e+18 -9.70e-01 1.46e+04/ troe/ 6.29e-01 8.73e+09 5.52e+00 7.60e+07/ ch3co+h<=>ch2co+h2 2.000e+13 0.000 0.000e+00 ch3co+o<=>ch2co+oh 2.000e+13 0.000 0.000e+00 ch3co+ch3<=>ch2co+ch4 5.000e+13 0.000 0.000e+00 ch2cho(+m)<=>ch2co+h(+m) 1.43e+15 -1.50e-01 4.56e+04 low/ 6.00e+29 -3.8 43423.898/ troe/ 9.85e-01 3.93e+02 9.80e+09 5.00e+09/ ch2cho(+m)<=>ch3+co(+m) 2.93e+12 2.90e-01 4.03e+04 low/ 9.52e+33 -5.07e+00 4.13e+04/ troe/ 7.13e-17 1.15e+03 4.99e+09 1.79e+09/ ch2cho+o2<=>ch2co+ho2 1.88e+5 2.37 2.373e4 PLOG/ 0.01 1.88e+5 2.37 2.373e4/ PLOG/ 0.1 1.88e5 2.37 2.737e4/ PLOG/ 1.0 2.51e5 2.33 2.38e4/ PLOG/ 10.0 7.05e7 1.63 2.529e4/ ch2cho+o2<=>ch2o+co+oh 2.680e+17 -1.840 6.530e+03 PLOG/ 0.01 2.680e+17 -1.840 6.530e+03/ PLOG/ 0.10 1.520e+20 -2.580 8.980e+03/ PLOG/ 1.0 1.650e+19 -2.220 1.034e+04/ PLOG/ 10.0 8.953e+13 -0.600 1.012e+04/ ch2cho+o2<=>ho2ch2co 3.64e65 -21.87 1.902e4 PLOG/ 0.01 3.64e65 -21.87 1.902e4/ PLOG/ 0.10 3.64e58 -19.0 1.909e4/ PLOG/ 1.0 6.65e48 -15.55 1.746e4/ PLOG/ 10.0 4.8e38 -12.14 1.496e4/ ho2ch2co<=>co+ch2o+oh 2.36e17 -2.95 8.1e3 PLOG/ 0.01 2.36e17 -2.95 8.1e3/ PLOG/ 0.1 2.38e18 -2.95 8.1e3/ PLOG/ 1.0 2.51e19 -2.95 8.11e3/ PLOG/ 10.0 4.16e20 -3.02 8.24e3/ ho2ch2co<=>ch2co+ho2 1.12e7 -3.76 2.168e4 PLOG/ 0.01 1.12e7 -3.76 2.168e4/ PLOG/ 0.1 1.1e8 -3.76 2.168e4/ PLOG/ 1.0 9.2e8 -3.73 2.163e4/ PLOG/ 10.0 2.09e9 -3.55 2.122e4/ ch2+co(+m)<=>ch2co(+m) 8.100e+11 0.000 0.000e+00 low/ 2.6900e+33 -5.1100e+00 7.0950e+03/ troe/ 5.9070e-01 2.7500e+02 1.2260e+03 5.1850e+03/ h2/ 2/ h2o/ 6/ co/ 1.5/ co2/ 2/ ch4/ 2/ c2h6/ 3/ ch3co(+m)<=>ch2co+h(+m) 9.41300e+07 1.91660e+00 4.49872e+04 low/ 1.51600e+51 -1.02700e+01 5.53900e+04/ troe/ 6.008840e-01 8.103411e+09 6.676688e+02 5.000000e+09/ ch2co+h<=>hcco+h2 1.40068e15 -0.17131 8783.15059 ch2co+h<=>ch3+co 7.70374e+13 -0.17131 4183.15059 ch2co+o<=>ch2+co2 1.750e+12 0.000 1.350e+03 ch2co+o<=>hcco+oh 1.000e+13 0.000 8.000e+03 ch2co+oh<=>hcco+h2o 1.000e+13 0.000 2.000e+03 ch2co+oh<=>ch2oh+co 2.000e+12 0.000 -1.010e+03 ch2co+ch3<=>c2h5+co 4.769e+04 2.31199 9.468e3 ch2(s)+ch2co<=>c2h4+co 1.600e+14 0.000 0.000e+00 hcco+oh=>h2+co+co 1.000e+14 0.000 0.000e+00 hcco+o=>h+co+co 8.000e+13 0.000 0.000e+00 hcco+h<=>ch2(s)+co 1.000e+14 0.000 0.00 hcco+o2=>oh+co+co 1.91e+11 -0.02 1.02e+03 hcco+o2=>co2+co+h 4.78e+12 -0.142 1.15e+03 ch+co+m<=>hcco+m 7.57e22 -1.9 0.0 ch+ch2o<=>h+ch2co 9.460e+13 0.000 -5.150e+02 ch+hcco<=>co+c2h2 5.000e+13 0.000 0.000e+00 c2h3+h(+m)<=>c2h4(+m) 6.080e+12 0.270 2.800e+02 low/ 1.4000e+30 -3.8600e+00 3.3200e+03/ troe/ 7.8200e-01 2.0750e+02 2.6630e+03 6.0950e+03/ h2/ 2/ h2o/ 6/ co/ 1.5/ co2/ 2/ ch4/ 2/ c2h6/ 3/ c2h4(+m)<=>h2+h2cc(+m) 8.000e+12 0.440 88770.00 low/ 7.000e+50 -9.310 99860.00/ troe/ 0.7345 180.0 1035.00 5417.0/ h2/ 2.0/ h2o/ 6.0/ ch4/ 2.0/ co/ 1.5/ co2/ 2.0/ c2h6/ 3.0/ c2h4+h<=>c2h3+h2 5.070e+07 1.930 1.295e+04 c2h4+o<=>ch3+hco 6.775e+06 1.880 1.830e+02 c2h4+o<=>ch2cho+h 6.775e+06 1.880 1.830e+02 c2h4+oh<=>c2h3+h2o 2.23e+4 2.745 2.2155e+3 c2h4+oh<=>ch3+ch2o 5.35e+00 2.92 -1732.664 PLOG/ 0.01 5.35e+00 2.92 -1732.664/ PLOG/ 0.025 3.19e+01 2.71 -1172.33/ PLOG/ 0.1 5.55e+02 2.36 -180.817/ PLOG/ 1.00 1.78e+05 1.68 2060.519/ PLOG/ 10.00 2.37e+09 0.56 6006.701/ PLOG/ 100.00 2.76e+13 -0.5 11455.055/ c2h4+oh<=>ch3cho+h 2.37e-07 5.3 -2050.584 PLOG/ 0.01 2.37e-07 5.3 -2050.584/ PLOG/ 0.025 8.73e-05 4.57 -617.957/ PLOG/ 0.1 4.03e-01 3.54 1881.689/ PLOG/ 1.00 2.38e-02 3.91 1722.729/ PLOG/ 10.00 8.25e+08 1.01 10507.256/ PLOG/ 100.00 6.80e+09 0.81 13867.273/ c2h4+oh<=>c2h3oh+h 1.04e+04 2.6 4121.038 PLOG/ 0.01 1.04e+04 2.6 4121.038/ PLOG/ 0.025 1.07e+04 2.6 4128.986/ PLOG/ 0.1 1.52e+04 2.56 4238.271/ PLOG/ 1.00 3.19e+05 2.19 5255.615/ PLOG/ 10.00 1.94e+08 1.43 7828.78/ PLOG/ 100.00 8.55e+10 0.75 11490.821/ c2h4+oh<=>pc2h4oh 1.74e+43 -10.46086 7698.72927 PLOG/ 0.01 1.74e+43 -10.46086 7698.72927/ PLOG/ 0.025 3.25e+37 -8.62888 5214.65591/ PLOG/ 0.1 1.84e+35 -7.75006 4908.85935/ PLOG/ 1.00 2.56e+36 -7.75206 6946.10961/ PLOG/ 10.00 3.70e+33 -6.57294 7605.89462/ PLOG/ 100.00 1.12e+26 -4.10119 5756.95429/ c2h3oh+o2<=>ch2cho+ho2 5.310e+11 0.210 3.983e+04 c2h3oh+o<=>ch2cho+oh 1.875e+06 1.900 -8.600e+02 c2h3oh+oh<=>ch2cho+h2o 3.330e+09 1.100 5.405e+02 c2h3oh+ch3<=>ch2cho+ch4 2.030e-08 5.900 1.052e+03 c2h3oh+h<=>ch2cho+h2 1.48e+03 3.077 7.22e+03 c2h3oh+h<=>c2h2oh+h2 2.47e+07 2.03 1.52e+04 c2h3oh+h<=>pc2h4oh 3.01e+08 1.577 3.67e+03 c2h3oh+ho2<=>ch3cho+ho2 1.49e+05 1.67 6.81e+03 c2h3oh<=>ch3cho 7.42e+46 -10.56 6.742e+04 PLOG/ 0.1 7.42e+46 -10.56 6.742e+04/ PLOG/ 1.0 4.42e+42 -9.09 67069.198/ PLOG/ 100.0 2.90e+27 -4.35 61612.896/ c2h4+ch3<=>c2h3+ch4 6.620e+00 3.700 9.500e+03 c2h4+o2<=>c2h3+ho2 4.220e+13 0.000 57623.09 c2h4+ch3o<=>c2h3+ch3oh 1.200e+11 0.000 6.750e+03 c2h4+ch3o2<=>c2h4o1-2+ch3o 2.820e+12 0.000 1.711e+04 c2h4+c2h5o2<=>c2h4o1-2+c2h5o 2.820e+12 0.000 1.711e+04 c2h4+ho2<=>c2h4o1-2+oh 5.575e+11 0.000 1.719e+04 ch+ch4<=>c2h4+h 6.000e+13 0.000 0.000e+00 ch2(s)+ch3<=>c2h4+h 2.000e+13 0.000 0.000e+00 c2h2+h(+m)<=>c2h3(+m) 1.71e+10 1.266 2709.0 low/ 6.346e31 -4.664 3780.0/ troe/ 0.76 1e30 1e-30/ h2/ 2/ h2o/ 6/ co/ 1.5/ co2/ 2/ ch4/ 2/ c2h6/ 3/ c2h3+o2<=>ch2o+hco 1.70e+29 -5.312 6503.11 c2h3+o2<=>ch2cho+o 7.00e+14 -0.611 5262.43 c2h3+o2=>h+co+ch2o 5.19e+15 -1.26 3312.62 ch3+c2h3<=>ch4+c2h2 3.920e+11 0.000 0.000e+00 c2h3+h<=>c2h2+h2 9.0e+13 0.00 0.000e+00 c2h3+h<=>h2cc+h2 6.0e+13 0.00 0.000e+00 c2h3+oh<=>c2h2+h2o 3.011e+13 0.000 0.000e+00 c2h3+c2h3<=>c2h2+c2h4 9.600e+11 0.00 0.0 c2h+h(+m)<=>c2h2(+m) 1.000e+17 0.000 0.000e+00 low/ 3.7500e+33 -4.8000e+00 1.9000e+03/ troe/ 6.4600e-01 1.3200e+02 1.3150e+03 5.5660e+03/ h2/ 2/ h2o/ 6/ co/ 1.5/ co2/ 2/ ch4/ 2/ c2h6/ 3/ c2h2(+m)<=>h2cc(+m) 8.000e+14 -0.520 50750.00 low/ 2.450e+15 -0.640 49700.00/ h2/ 2.0/ h2o/ 6.0/ ch4/ 2.0/ co/ 1.5/ co2/ 2.0/ c2h6/ 3.0/ c2h2/ 2.5/ c2h4/ 2.5/ c2h2+o<=>ch2+co 7.395e+08 1.28 2.472e+03 c2h2+o<=>hcco+h 2.958e+09 1.28 2.472e+03 c2h2+oh<=>c2h+h2o 2.632e+06 2.14 1.706e+04 c2h2+oh<=>hccoh+h 2.800e+05 2.28 1.242e+04 PLOG/ 0.01 2.800e+05 2.28 1.242e+04/ PLOG/ 0.025 7.467e+05 2.16 1.255e+04/ PLOG/ 0.1 1.776e+06 2.04 1.267e+04/ PLOG/ 1.0 2.415e+06 2.00 1.271e+04/ PLOG/ 10.0 3.210e+06 1.97 1.281e+04/ PLOG/ 100.0 7.347e+06 1.89 1.360e+04/ c2h2+oh<=>ch2co+h 1.578e+03 2.56 -8.445e+02 PLOG/ 0.01 1.578e+03 2.56 -8.445e+02/ PLOG/ 0.025 1.518e+04 2.28 -2.921e+02/ PLOG/ 0.1 3.017e+05 1.92 5.981e+02/ PLOG/ 1.0 7.528e+06 1.55 2.106e+03/ PLOG/ 10.0 5.101e+06 1.65 3.400e+03/ PLOG/ 100.0 1.457e+04 2.45 4.477e+03/ c2h2+oh<=>ch3+co 4.757e+05 1.68 -3.298e+02 PLOG/ 0.01 4.757e+05 1.68 -3.298e+02/ PLOG/ 0.025 4.372e+06 1.40 2.265e+02/ PLOG/ 0.1 7.648e+07 1.05 1.115e+03/ PLOG/ 1.0 1.277e+09 0.73 2.579e+03/ PLOG/ 10.0 4.312e+08 0.92 3.736e+03/ PLOG/ 100.0 8.250e+05 1.77 4.697e+03/ c2h2+oh<=>c2h2oh 3.913e+32 -7.126 5.824e+03 PLOG/ 0.01 3.913e+32 -7.126 5.824e+03/ PLOG/ 0.025 1.067e+32 -6.847 5.508e+03/ PLOG/ 0.1 1.646e+32 -6.717 5.822e+03/ PLOG/ 1.0 1.387e+31 -6.087 6.348e+03/ PLOG/ 10.0 2.892e+29 -5.288 7.055e+03/ PLOG/ 100.0 1.367e+25 -3.754 6.543e+03/ c2h2+hco<=>c2h3+co 1.000e+07 2.000 6000.00 c2h2+ch2<=>c3h3+h 1.200e+13 0.000 6620.00 c2h2+ch2(s)<=>c3h3+h 2.000e+13 0.000 0.00 c2h2+hcco<=>c3h3+co 1.00e+11 0.000 3000.00 h2cc+h<=>c2h2+h 1.000e+14 0.00 0.00 h2cc+oh<=>ch2co+h 2.000e+13 0.00 0.00 h2cc+o2<=>hco+hco 1.000e+13 0.00 0.00 h+hccoh<=>h+ch2co 1.000e+13 0.000 0.000e+00 c2h5oh<=>c2h4+h2o 3.41e+59 -1.42e+01 83672.57 PLOG/ 0.001 3.41e+59 -1.42e+01 83672.57/ PLOG/ 0.01 2.62e+57 -1.33e+01 85262.17/ PLOG/ 0.1 1.65e+52 -1.15e+01 84745.55/ PLOG/ 1.0 5.23e+43 -8.90e+00 81506.74/ PLOG/ 10.0 4.59e+32 -5.60e+00 76062.36/ PLOG/ 100.0 3.84e+20 -2.06e+00 69465.52/ c2h5oh<=>ch3+ch2oh 1.20e+54 -1.29e+01 100005.71 PLOG/ 0.001 1.20e+54 -1.29e+01 100005.71/ PLOG/ 0.01 5.18e+59 -1.40e+01 99906.36/ PLOG/ 0.1 1.62e+66 -1.53e+01 105390.48/ PLOG/ 1.0 5.55e+64 -1.45e+01 106183.00/ PLOG/ 10.0 1.55e+58 -1.23e+01 105768.01/ PLOG/ 100.0 1.78e+47 -8.96e+00 101058.82/ c2h5oh<=>c2h5+oh 8.10e+46 -1.13e+01 111053.43 PLOG/ 0.001 8.10e+46 -1.13e+01 111053.43/ PLOG/ 0.01 1.86e+56 -1.35e+01 107238.39/ PLOG/ 0.1 4.65e+63 -1.50e+01 109622.79/ PLOG/ 1.0 4.46e+65 -1.49e+01 112344.98/ PLOG/ 10.0 2.79e+61 -1.34e+01 113080.17/ PLOG/ 100.0 6.17e+51 -1.03e+01 109940.71/ c2h5oh+o2<=>pc2h4oh+ho2 2.000e+13 0.000 5.280e+04 c2h5oh+o2<=>sc2h4oh+ho2 1.500e+13 0.000 5.015e+04 c2h5oh+h<=>sc2h4oh+h2 8.79e+04 2.68 2.91e+03 c2h5oh+h<=>pc2h4oh+h2 5.31e+04 2.81 7.49e+03 c2h5oh+h<=>c2h5o+h2 9.45e+02 3.14 8701.073 c2h5oh+oh<=>sc2h4oh+h2o 7.17e+04 2.54 -1533.964 c2h5oh+oh<=>pc2h4oh+h2o 5.70e+00 3.38 -2394.335 c2h5oh+oh<=>c2h5o+h2o 5.81e-03 4.28 -3.56e+03 c2h5oh+ho2<=>sc2h4oh+h2o2 0.028 4.32 8.53e+03 c2h5oh+ho2<=>pc2h4oh+h2o2 0.00904 4.54 11967.8996 c2h5oh+ho2<=>c2h5o+h2o2 0.00562 4.12 1.74e+04 c2h5oh+o<=>pc2h4oh+oh 9.690e+02 3.230 4.658e+03 c2h5oh+o<=>sc2h4oh+oh 1.450e+05 2.470 8.760e+02 c2h5oh+o<=>c2h5o+oh 1.460e-03 4.730 1.727e+03 c2h5oh+ch3<=>pc2h4oh+ch4 3.300e+02 3.300 1.229e+04 c2h5oh+ch3<=>sc2h4oh+ch4 1.993e+01 3.370 7.634e+03 c2h5oh+ch3<=>c2h5o+ch4 2.035e+00 3.570 7.721e+03 c2h5oh+c2h5<=>pc2h4oh+c2h6 5.000e+10 0.000 1.340e+04 c2h5oh+c2h5<=>sc2h4oh+c2h6 5.000e+10 0.000 1.040e+04 sc2h4oh<=>ch3cho+h 5.69e+52 -13.38 45049 PLOG/ 1.00e-03 5.69e+52 -13.38 45049/ PLOG/ 1.00e-02 3.29e+56 -14.12 48129/ PLOG/ 1.00e-01 8.58e+57 -14.16 50743/ PLOG/ 1.00e+00 5.36e+55 -13.15 51886/ PLOG/ 1.00e+01 1.66e+48 -10.64 50297/ PLOG/ 2.00e+01 8.26e+44 -9.59 49218/ PLOG/ 5.00e+01 1.01e+40 -8.06 47439/ PLOG/ 1.00e+02 1.10e+36 -6.84 45899/ sc2h4oh<=>c2h3oh+h 5.40e+46 -11.63 44323 PLOG/ 1.00e-03 5.40e+46 -11.63 44323/ PLOG/ 1.00e-02 1.21e+51 -12.55 47240/ PLOG/ 1.00e-01 2.87e+54 -13.15 50702/ PLOG/ 1.00e+00 3.79e+53 -12.51 52560/ PLOG/ 1.00e+01 6.33e+46 -10.2 51441/ PLOG/ 2.00e+01 3.87e+43 -9.17 50440/ PLOG/ 5.00e+01 5.08e+38 -7.65 48713/ PLOG/ 1.00e+02 5.12e+34 -6.41 47182/ sc2h4oh<=>c2h5o 5.48e+45 -11.63 44328 PLOG/ 1.00e-03 5.48e+45 -11.63 44328/ PLOG/ 1.00e-02 2.54e+49 -12.37 46445/ PLOG/ 1.00e-01 1.65e+54 -13.4 50330/ PLOG/ 1.00e+00 1.81e+55 -13.31 53132/ PLOG/ 1.00e+01 4.58e+49 -11.32 52714/ PLOG/ 2.00e+01 4.11e+46 -10.33 51834/ PLOG/ 5.00e+01 6.68e+41 -8.83 50202/ PLOG/ 1.00e+02 6.54e+37 -7.58 48697/ sc2h4oh<=>pc2h4oh 2.65e+36 -8.86 51019 PLOG/ 1.00e-03 2.65e+36 -8.86 51019/ PLOG/ 1.00e-02 3.56e+37 -8.89 51114/ PLOG/ 1.00e-01 4.14e+39 -9.19 51912/ PLOG/ 1.00e+00 5.82e+44 -10.34 55296/ PLOG/ 1.00e+01 4.26e+48 -11.06 59458/ PLOG/ 2.00e+01 8.84e+47 -10.74 59901/ PLOG/ 5.00e+01 2.23e+45 -9.84 59604/ PLOG/ 1.00e+02 1.70e+42 -8.83 58737/ o2c2h4oh<=>pc2h4oh+o2 3.900e+16 -1.000 3.000e+04 o2c2h4oh=>oh+ch2o+ch2o 3.125e+09 0.000 1.890e+04 sc2h4oh+o2<=>ch3cho+ho2 5.26e+17 -1.638 869 PLOG/ 0.01 5.26e+17 -1.637 838/ PLOG/ 0.1 5.26e+17 -1.637 838/ PLOG/ 1.0 5.28e+17 -1.638 839/ PLOG/ 10.0 1.54e+18 -1.771 1120/ PLOG/ 100.0 3.78e+20 -2.429 3090/ sc2h4oh+o2<=>c2h3oh+ho2 55.12e+02 2.495 -414 PLOG/ 0.01 5.12e+02 2.496 -414/ PLOG/ 0.1 5.33e+02 2.49 -402/ PLOG/ 1.0 7.62e+02 2.446 -296/ PLOG/ 10.0 8.92e+03 2.146 470/ PLOG/ 100.0 4.38e+05 1.699 2330/ ch3coch3(+m)<=>ch3co+ch3(+m) 7.108e+21 -1.570 8.468e+04 low/ 7.0130e+89 -2.0380e+01 1.0715e+05/ troe/ 8.6300e-01 1.0000e+10 4.1640e+02 3.2900e+09/ ch3coch3+oh<=>ch3coch2+h2o 1.250e+05 2.483 4.450e+02 ch3coch3+h<=>ch3coch2+h2 9.800e+05 2.430 5.160e+03 ch3coch3+o<=>ch3coch2+oh 5.130e+11 0.211 4.890e+03 ch3coch3+ch3<=>ch3coch2+ch4 3.960e+11 0.000 9.784e+03 ch3coch3+ch3o<=>ch3coch2+ch3oh 4.340e+11 0.000 6.460e+03 ch3coch3+o2<=>ch3coch2+ho2 6.030e+13 0.000 4.850e+04 ch3coch3+ho2<=>ch3coch2+h2o2 1.700e+13 0.000 2.046e+04 ch2co+ch3<=>ch3coch2 1.76e4 2.48 6130.0 c2h3+hco<=>c2h3cho 1.810e+13 0.000 0.000e+00 c2h3cho+h<=>c2h3co+h2 1.340e+13 0.000 3.300e+03 c2h3cho+o<=>c2h3co+oh 5.940e+12 0.000 1.868e+03 c2h3cho+oh<=>c2h3co+h2o 9.240e+06 1.500 -9.620e+02 c2h3cho+o2<=>c2h3co+ho2 1.005e+13 0.000 4.070e+04 c2h3cho+ho2<=>c2h3co+h2o2 3.010e+12 0.000 1.192e+04 c2h3cho+ch3<=>c2h3co+ch4 2.608e+06 1.780 5.911e+03 c2h3cho+c2h3<=>c2h3co+c2h4 1.740e+12 0.000 8.440e+03 c2h3cho+ch3o<=>c2h3co+ch3oh 1.000e+12 0.000 3.300e+03 c2h3+co<=>c2h3co 1.510e+11 0.000 4.810e+03 c2h5+hco<=>c2h5cho 1.810e+13 0.000 0.000e+00 c2h5cho+h<=>c2h5co+h2 4.000e+13 0.000 4.200e+03 c2h5cho+o<=>c2h5co+oh 5.000e+12 0.000 1.790e+03 c2h5cho+oh<=>c2h5co+h2o 2.690e+10 0.760 -3.400e+02 c2h5cho+ch3<=>c2h5co+ch4 2.608e+06 1.780 5.911e+03 c2h5cho+ho2<=>c2h5co+h2o2 2.800e+12 0.000 1.360e+04 c2h5cho+ch3o<=>c2h5co+ch3oh 1.000e+12 0.000 3.300e+03 c2h5cho+c2h5<=>c2h5co+c2h6 1.000e+12 0.000 8.000e+03 c2h5cho+c2h5o<=>c2h5co+c2h5oh 6.026e+11 0.000 3.300e+03 c2h5cho+o2<=>c2h5co+ho2 1.005e+13 0.000 4.070e+04 c2h5cho+c2h3<=>c2h5co+c2h4 1.700e+12 0.000 8.440e+03 c2h5+co<=>c2h5co 1.510e+11 0.000 4.810e+03 ch3+co2<=>ch3oco 4.760e+07 1.54 3.470e+04 ch3o+co<=>ch3oco 1.550e+06 2.02 5.730e+03 c3h8(+m)<=>ch3+c2h5(+m) 1.290e+37 -5.840 9.738e+04 low/ 5.6400e+74 -1.5740e+01 9.8714e+04/ troe/ 3.1000e-01 5.0000e+01 3.0000e+03 9.0000e+03/ h2/ 2/ h2o/ 6/ co/ 1.5/ co2/ 2/ ch4/ 2/ c2h6/ 3/ nc3h7+h<=>c3h8 1.000e+14 0.000 0.000e+00 ic3h7+h<=>c3h8 1.000e+14 0.000 0.000e+00 c3h8+o2<=>ic3h7+ho2 2.000e+13 0.000 4.964e+04 c3h8+o2<=>nc3h7+ho2 6.000e+13 0.000 5.229e+04 h+c3h8<=>h2+ic3h7 1.300e+06 2.400 4.471e+03 h+c3h8<=>h2+nc3h7 3.490e+05 2.690 6.450e+03 c3h8+o<=>ic3h7+oh 5.490e+05 2.500 3.140e+03 c3h8+o<=>nc3h7+oh 3.710e+06 2.400 5.505e+03 c3h8+oh<=>nc3h7+h2o 1.054e+10 0.970 1.586e+03 c3h8+oh<=>ic3h7+h2o 4.670e+07 1.610 -3.500e+01 c3h8+ho2<=>ic3h7+h2o2 6.320e+01 3.370 1.372e+04 c3h8+ho2<=>nc3h7+h2o2 4.080e+01 3.590 1.716e+04 ch3+c3h8<=>ch4+ic3h7 6.400e+04 2.170 7.520e+03 ch3+c3h8<=>ch4+nc3h7 9.040e-01 3.650 7.154e+03 ic3h7+c3h8<=>nc3h7+c3h8 3.000e+10 0.000 1.290e+04 c2h3+c3h8<=>c2h4+ic3h7 1.000e+11 0.000 1.040e+04 c2h3+c3h8<=>c2h4+nc3h7 1.000e+11 0.000 1.040e+04 c2h5+c3h8<=>c2h6+ic3h7 1.000e+11 0.000 1.040e+04 c2h5+c3h8<=>c2h6+nc3h7 1.000e+11 0.000 1.040e+04 c3h8+c3h5-a<=>nc3h7+c3h6 7.940e+11 0.000 2.050e+04 c3h8+c3h5-a<=>ic3h7+c3h6 7.940e+11 0.000 1.620e+04 c3h8+ch3o<=>nc3h7+ch3oh 3.000e+11 0.000 7.000e+03 c3h8+ch3o<=>ic3h7+ch3oh 3.000e+11 0.000 7.000e+03 h+c3h6<=>ic3h7 4.240e+11 0.51 1.230e+03 ic3h7+h<=>c2h5+ch3 2.000e+13 0.000 0.000e+00 ic3h7+o2<=>c3h6+ho2 4.500e-19 0.000 5.020e+03 ic3h7+oh<=>c3h6+h2o 2.410e+13 0.000 0.000e+00 ic3h7+o<=>ch3coch3+h 4.818e+13 0.000 0.000e+00 ic3h7+o<=>ch3cho+ch3 4.818e+13 0.000 0.000e+00 ch3+c2h4<=>nc3h7 1.760e+04 2.48 6.130e+03 h+c3h6<=>nc3h7 2.500e+11 0.51 2.620e+03 nc3h7+o2<=>c3h6+ho2 3.000e-19 0.000 3.000e+03 c2h5cho+nc3h7<=>c2h5co+c3h8 1.700e+12 0.000 8.440e+03 c2h5cho+ic3h7<=>c2h5co+c3h8 1.700e+12 0.000 8.440e+03 c2h5cho+c3h5-a<=>c2h5co+c3h6 1.700e+12 0.000 8.440e+03 c2h3+ch3(+m)<=>c3h6(+m) 2.500e+13 0.000 0.000e+00 low/ 4.2700e+58 -1.1940e+01 9.7698e+03/ troe/ 1.7500e-01 1.3406e+03 6.0000e+04 1.0140e+04/ c3h5-a+h(+m)<=>c3h6(+m) 2.00e+14 0.0 0.0 low/ 1.33e+60 -12.00 5967.8/ troe/ 0.020 1096.6 1096.6 6859.5/ h2/ 2/ h2o/ 6/ ch4/ 2/ co/ 1.5/ co2/ 2/ c2h6/ 3/ c3h6<=>c3h5-s+h 7.710e+69 -16.090 1.400e+05 c3h6<=>c3h5-t+h 5.620e+71 -16.580 1.393e+05 c3h6+o<=>c2h5+hco 1.580e+07 1.760 -1.216e+03 c3h6+o=>ch2co+ch3+h 2.500e+07 1.760 7.600e+01 c3h6+o=>ch3chco+h+h 2.500e+07 1.760 7.600e+01 c3h6+o<=>c3h5-a+oh 5.240e+11 0.700 5.884e+03 c3h6+o<=>c3h5-s+oh 1.200e+11 0.700 8.959e+03 c3h6+o<=>c3h5-t+oh 6.030e+10 0.700 7.632e+03 c3h6+oh<=>c3h5-a+h2o 1.97e+06 2.2 5.40e+02 c3h6+oh<=>c3h5-s+h2o 2.110e+06 2.000 2.778e+03 c3h6+oh<=>c3h5-t+h2o 1.110e+06 2.000 1.451e+03 c3h6+ho2<=>c3h5-a+h2o2 2.700e+04 2.500 1.234e+04 c3h6+ho2<=>c3h5-s+h2o2 1.800e+04 2.500 2.762e+04 c3h6+ho2<=>c3h5-t+h2o2 9.000e+03 2.500 2.359e+04 c3h6+h<=>c3h5-a+h2 1.730e+05 2.500 2.492e+03 c3h6+h<=>c3h5-s+h2 8.040e+05 2.500 1.228e+04 c3h6+h<=>c3h5-t+h2 4.050e+05 2.500 9.794e+03 c3h6+h<=>c2h4+ch3 8.80e+16 -1.05 6461.0 PLOG/ 0.1 8.80e+16 -1.05 6461.0/ PLOG/ 1.0 8.00e+21 -2.39 11180.0/ PLOG/ 10.0 3.30e+24 -3.04 15610.0/ c3h6+o2<=>c3h5-a+ho2 4.000e+12 0.000 3.990e+04 c3h6+o2<=>c3h5-s+ho2 2.000e+12 0.000 6.290e+04 c3h6+o2<=>c3h5-t+ho2 1.400e+12 0.000 6.070e+04 c3h6+ch3<=>c3h5-a+ch4 2.210e+00 3.500 5.675e+03 c3h6+ch3<=>c3h5-s+ch4 1.348e+00 3.500 1.285e+04 c3h6+ch3<=>c3h5-t+ch4 8.400e-01 3.500 1.166e+04 c3h6+c2h5<=>c3h5-a+c2h6 1.000e+11 0.000 9.800e+03 c2h2+ch3<=>c3h5-a 8.20e+53 -13.32 33200.0 PLOG/ 0.1 8.20e+53 -13.32 33200.0/ PLOG/ 1.0 2.68e+53 -12.82 35730.0/ PLOG/ 2.0 3.64e+52 -12.46 36127.0/ PLOG/ 5.0 1.04e+51 -11.89 36476.0/ PLOG/ 10.0 4.40e+49 -11.40 36700.0/ PLOG/ 100.0 3.80e+44 -9.63 37600.0/ c3h4-a+h<=>c3h5-a 9.60e+61 -14.67 26000.0 PLOG/ 0.1 9.60e+61 -14.67 26000.0/ PLOG/ 1.0 1.52e+59 -13.54 26949.0/ PLOG/ 2.0 3.78e+57 -12.98 26785.0/ PLOG/ 5.0 7.34e+54 -12.09 26187.0/ PLOG/ 10.0 2.40e+52 -11.30 25400.0/ PLOG/ 100.0 6.90e+41 -8.06 21300.0/ c3h5-a+ho2<=>c3h5o+oh 7.000e+12 0.000 -1.000e+03 c3h5-a+ch3o2<=>c3h5o+ch3o 7.000e+12 0.000 -1.000e+03 c3h5-a+h<=>c3h4-a+h2 1.232e+03 3.035 2.582e+03 c3h5-a+o<=>c2h3cho+h 6.00e+13 0.0 0.0 c3h5-a+oh=>c2h3cho+h+h 5.30e+37 -6.71 29306.0 PLOG/ 0.1 5.30e+37 -6.71 29306.0/ PLOG/ 1.0 4.20e+32 -5.16 30126.0/ PLOG/ 10.0 1.60e+20 -1.56 26330.0/ c3h5-a+oh<=>c3h4-a+h2o 6.00e+12 0.0 0.0 c3h5-a+ch3<=>c3h4-a+ch4 3.00e+12 -0.32 -131.0 c3h5-a+c2h5<=>c2h6+c3h4-a 4.000e+11 0.000 0.000e+00 c3h5-a+c2h5<=>c2h4+c3h6 4.000e+11 0.000 0.000e+00 c3h5-a+c2h3<=>c2h4+c3h4-a 1.000e+12 0.000 0.000e+00 c3h5-a+c3h5-a<=>c3h4-a+c3h6 8.430e+10 0.000 -2.620e+02 c3h5-a+o2<=>c3h4-a+ho2 4.99e+15 -1.40 22428.0 PLOG/ 1.0 4.99e+15 -1.40 22428.0/ PLOG/ 10.0 2.18e+21 -2.85 30755.0/ c3h5-a+o2<=>ch3co+ch2o 1.19e+15 -1.01 20128.0 PLOG/ 1.0 1.19e+15 -1.01 20128.0/ PLOG/ 10.0 7.14e+15 -1.21 21046.0/ c3h5-a+o2<=>c2h3cho+oh 1.82e+13 -0.41 22859.0 PLOG/ 1.0 1.82e+13 -0.41 22859.0/ PLOG/ 10.0 2.47e+13 -0.45 23017.0/ c3h5-a+hco<=>c3h6+co 6.00e+13 0.0 0.0 c2h3+ch3<=>c3h5-a+h 1.500e+24 -2.830 18618.0 c3h5-a<=>c3h5-t 3.90e+59 -15.42 75400.0 PLOG/ 0.1 3.90e+59 -15.42 75400.0/ PLOG/ 1.0 7.06e+56 -14.08 75868.0/ PLOG/ 2.0 4.80e+55 -13.59 75949.0/ PLOG/ 5.0 4.86e+53 -12.81 75883.0/ PLOG/ 10.0 6.40e+51 -12.12 75700.0/ PLOG/ 100.0 2.80e+43 -9.27 74000.0/ c3h5-a<=>c3h5-s 1.30e+55 -14.53 73800.0 PLOG/ 0.1 1.30e+55 -14.53 73800.0/ PLOG/ 1.0 5.00e+51 -13.02 73300.0/ PLOG/ 10.0 9.70e+48 -11.73 73700.0/ PLOG/ 100.0 4.86e+44 -9.84 73400.0/ c2h2+ch3<=>c3h5-s 1.40e+32 -7.14 10000.0 PLOG/ 0.1 1.40e+32 -7.14 10000.0/ PLOG/ 1.0 3.20e+35 -7.76 13300.0/ PLOG/ 10.0 2.40e+38 -8.21 17100.0/ PLOG/ 100.0 1.40e+39 -8.06 20200.0/ c3h5-s+o2<=>ch3cho+hco 1.00e+11 0.0 0.0 c3h5-s+h<=>c3h4-a+h2 3.333e+12 0.000 0.000e+00 c3h5-s+ch3<=>c3h4-a+ch4 1.000e+11 0.000 0.000e+00 c2h2+ch3<=>c3h5-t 6.80e+20 -4.16 18000.0 PLOG/ 0.1 6.80e+20 -4.16 18000.0/ PLOG/ 1.0 4.99e+22 -4.39 18850.0/ PLOG/ 2.0 6.00e+23 -4.60 19571.0/ PLOG/ 5.0 7.31e+25 -5.06 21150.0/ PLOG/ 10.0 9.30e+27 -5.55 22900.0/ PLOG/ 100.0 3.80e+36 -7.58 31300.0/ c3h4-a+h<=>c3h5-t 9.20e+38 -8.65 7000.0 PLOG/ 0.1 9.20e+38 -8.65 7000.0/ PLOG/ 1.0 9.46e+42 -9.43 11190.0/ PLOG/ 2.0 8.47e+43 -9.59 12462.0/ PLOG/ 5.0 6.98e+44 -9.70 14032.0/ PLOG/ 10.0 1.50e+45 -9.69 15100.0/ PLOG/ 100.0 1.80e+43 -8.78 16800.0/ c3h4-p+h<=>c3h5-t 4.60e+44 -10.21 10200.0 PLOG/ 0.1 4.60e+44 -10.21 10200.0/ PLOG/ 1.0 1.66e+47 -10.58 13690.0/ PLOG/ 2.0 5.04e+47 -10.61 14707.0/ PLOG/ 5.0 9.62e+47 -10.55 15910.0/ PLOG/ 10.0 7.00e+47 -10.40 16600.0/ PLOG/ 100.0 3.20e+44 -9.11 17400.0/ c3h5-s+h<=>c3h4-p+h2 3.34e+12 0.0 0.0 c3h5-s+o<=>c2h4+hco 6.00e+13 0.0 0.0 c3h5-s+oh=>c2h4+hco+h 5.00e+12 0.0 0.0 c3h5-s+ho2=>c2h4+hco+oh 2.00e+13 0.0 0.0 c3h5-s+hco<=>c3h6+co 9.00e+13 0.0 0.0 c3h5-s+ch3<=>c3h4-p+ch4 1.00e+11 0.0 0.0 c3h5-t<=>c3h5-s 1.60e+44 -12.16 52200.0 PLOG/ 0.1 1.60e+44 -12.16 52200.0/ PLOG/ 1.0 1.50e+48 -12.71 53900.0/ PLOG/ 10.0 5.10e+52 -13.37 57200.0/ PLOG/ 100.0 5.80e+51 -12.43 59200.0/ c3h4-a+h<=>c3h5-s 1.10e+30 -6.52 15200.0 PLOG/ 0.1 1.10e+30 -6.52 15200.0/ PLOG/ 1.0 5.40e+29 -6.09 16300.0/ PLOG/ 10.0 2.60e+31 -6.23 18700.0/ PLOG/ 100.0 3.20e+31 -5.88 21500.0/ c3h4-a+c3h4-a<=>c3h5-a+c3h3 5.0e+14 0.0 64746.7 c3h5-t+o2<=>c3h4-a+ho2 1.890e+30 -5.590 1.554e+04 c3h5-t+o2<=>ch3coch2+o 3.810e+17 -1.360 5.580e+03 c3h5-t+o2<=>ch3co+ch2o 1.00e+11 0.0 0.0 c3h5-t+h<=>c3h4-p+h2 3.34e+12 0.0 0.0 c3h5-t+ch3<=>c3h4-p+ch4 1.00e+11 0.0 0.0 c3h5-t+o<=>ch3+ch2co 6.00e+13 0.0 0.0 c3h5-t+oh=>ch3+ch2co+h 5.00e+12 0.0 0.0 c3h5-t+ho2=>ch3+ch2co+oh 2.00e+13 0.0 0.0 c3h5-t+hco<=>c3h6+co 9.00e+13 0.0 0.0 c3h4-p<=>c3h4-a 6.40e+61 -14.59 88200.0 PLOG/ 0.1 6.40e+61 -14.59 88200.0/ PLOG/ 0.4 5.81e+62 -14.63 91211.0/ PLOG/ 1.0 5.15e+60 -13.93 91117.0/ PLOG/ 2.0 7.64e+59 -13.59 91817.0/ PLOG/ 5.0 3.12e+58 -13.07 92680.0/ PLOG/ 10.0 1.90e+57 -12.62 93300.0/ PLOG/ 100.0 1.40e+52 -10.86 95400.0/ c3h3+ho2<=>c3h4-a+o2 3.00e+11 0.0 0.0 c3h4-a+ho2=>ch2co+ch2+oh 4.000e+12 0.000 1.900e+04 c3h4-a+oh<=>ch2co+ch3 3.120e+12 0.000 -3.970e+02 c3h4-a+oh<=>c3h3+h2o 5.30e+06 2.0 2000.0 c3h4-a+o<=>c2h4+co 2.00e+07 1.8 1000.0 c3h4-a+o<=>c2h2+ch2o 3.000e-03 4.610 -4.243e+03 c3h4-a+h<=>c3h3+h2 1.30e+06 2.0 5500.0 c3h4-a+ch3<=>c3h3+ch4 1.30e+12 0.0 7700.0 c3h4-a+c3h5-a<=>c3h3+c3h6 2.000e+11 0.000 7.700e+03 c3h4-a+c2h<=>c2h2+c3h3 1.00e+13 0.0 0.0 c3h4-p+h<=>c3h4-a+h 2.30e+15 -0.26 7600.0 PLOG/ 0.1 2.30e+15 -0.26 7600.0/ PLOG/ 1.0 6.27e+17 -0.91 10079.0/ PLOG/ 2.0 1.50e+18 -1.00 10756.0/ PLOG/ 5.0 1.93e+18 -1.01 11523.0/ PLOG/ 10.0 3.10e+22 -2.18 14800.0/ PLOG/ 100.0 6.40e+27 -3.58 21200.0/ c3h4-p+h<=>c3h5-s 1.00e+25 -5.00 1800.0 PLOG/ 0.1 1.00e+25 -5.00 1800.0/ PLOG/ 1.0 5.50e+28 -5.74 4300.0/ PLOG/ 10.0 1.00e+34 -6.88 8900.0/ PLOG/ 100.0 9.70e+37 -7.63 13800.0/ c3h4-p+h<=>c3h5-a 1.10e+60 -14.56 28100.0 PLOG/ 0.1 1.10e+60 -14.56 28100.0/ PLOG/ 1.0 4.91e+60 -14.37 31644.0/ PLOG/ 2.0 3.04e+60 -14.19 32642.0/ PLOG/ 5.0 9.02e+59 -13.89 33953.0/ PLOG/ 10.0 2.20e+59 -13.61 34900.0/ PLOG/ 100.0 1.60e+55 -12.07 37500.0/ c3h4-p+h<=>c3h3+h2 1.30e+06 2.0 5500.0 c3h4-p+c3h3<=>c3h4-a+c3h3 6.14e+06 1.74 10450.0 c3h4-p+o<=>hcco+ch3 0.73e+13 0.0 2250.0 c3h4-p+o<=>c2h4+co 1.00e+13 0.0 2250.0 c3h4-p+oh<=>c3h3+h2o 1.00e+06 2.0 100.0 c3h4-p+c2h<=>c2h2+c3h3 1.00e+13 0.0 0.0 c3h4-p+ch3<=>c3h3+ch4 1.80e+12 0.0 7700.0 c2h2+ch3<=>c3h4-p+h 4.50e+06 1.86 11600.0 PLOG/ 0.1 4.50e+06 1.86 11600.0/ PLOG/ 1.0 2.56e+09 1.10 13644.0/ PLOG/ 2.0 2.07e+10 0.85 14415.0/ PLOG/ 5.0 2.51e+11 0.56 15453.0/ PLOG/ 10.0 1.10e+12 0.39 16200.0/ PLOG/ 100.0 2.10e+12 0.37 18100.0/ c3h3+h<=>c3h4-p 1.500e+13 0.0 0.0 c3h3+h<=>c3h4-a 2.500e+12 0.0 0.0 c2h+ch3<=>c3h4-p 8.0e13 0.0 0.0 c3h3+ho2<=>c3h4-p+o2 2.50e+12 0.0 0.0 c3h4-p+ho2=>c2h4+co+oh 3.000e+12 0.000 1.900e+04 c3h4-p+oh<=>ch2co+ch3 5.000e-04 4.500 -1.000e+03 c3h4-p+o<=>c2h3+hco 3.200e+12 0.000 2.010e+03 c3h4-p+o<=>c3h3+oh 7.650e+08 1.500 8.600e+03 c3h4-p+c2h3<=>c3h3+c2h4 1.000e+12 0.000 7.700e+03 c3h4-p+c3h5-a<=>c3h3+c3h6 1.000e+12 0.000 7.700e+03 c3h3+o<=>ch2o+c2h 2.00e+13 0.0 0.0 c3h3+o2<=>ch2co+hco 3.00e+10 0.0 2868.0 c3h3+ho2=>oh+co+c2h3 8.00e+11 0.0 0.0 c3h3+hco<=>c3h4-a+co 2.50e+13 0.0 0.0 c3h3+hco<=>c3h4-p+co 2.50e+13 0.0 0.0 c2h5+c2h<=>c3h3+ch3 1.810e+13 0.000 0.000e+00 c3h4-a+ho2=>c2h4+co+oh 1.000e+12 0.000 1.400e+04 c3h4-a+ho2<=>c3h3+h2o2 3.000e+13 0.000 1.400e+04 c2h2+ch3<=>c3h4-a+h 2.40e+09 0.91 20700.0 PLOG/ 0.1 2.40e+09 0.91 20700.0/ PLOG/ 1.0 5.14e+09 0.86 22153.0/ PLOG/ 2.0 1.33e+10 0.75 22811.0/ PLOG/ 5.0 9.20e+10 0.54 23950.0/ PLOG/ 10.0 5.10e+11 0.35 25000.0/ PLOG/ 100.0 7.30e+12 0.11 28500.0/ ch3chco+oh<=>c2h5+co2 1.730e+12 0.000 -1.010e+03 ch3chco+oh<=>sc2h4oh+co 2.000e+12 0.000 -1.010e+03 ch3chco+h<=>c2h5+co 4.400e+12 0.000 1.459e+03 ch3chco+o<=>ch3cho+co 3.200e+12 0.000 -4.370e+02 ic3h7+ho2<=>ic3h7o+oh 7.000e+12 0.000 -1.000e+03 ch3o2+ic3h7<=>ch3o+ic3h7o 7.000e+12 0.000 -1.000e+03 ic3h7+o2<=>ic3h7o2 7.540e+12 0.000 0.000e+00 ic3h7o2+ch3o2=>ic3h7o+ch3o+o2 1.400e+16 -1.610 1.860e+03 ic3h7o2+c2h5o2=>ic3h7o+c2h5o+o2 1.400e+16 -1.610 1.860e+03 ic3h7o2+ic3h7o2=>o2+ic3h7o+ic3h7o 1.400e+16 -1.610 1.860e+03 ic3h7o2+ch3<=>ic3h7o+ch3o 7.000e+12 0.000 -1.000e+03 ic3h7o2+c2h5<=>ic3h7o+c2h5o 7.000e+12 0.000 -1.000e+03 ic3h7o2+ic3h7<=>ic3h7o+ic3h7o 7.000e+12 0.000 -1.000e+03 ic3h7o2+c3h5-a<=>ic3h7o+c3h5o 7.000e+12 0.000 -1.000e+03 ch3+ch3cho<=>ic3h7o 1.000e+11 0.000 9.256e+03 ch3coch3+h<=>ic3h7o 2.000e+12 0.000 7.270e+03 ic3h7o+o2<=>ch3coch3+ho2 9.090e+09 0.000 3.900e+02 ic3h7o2<=>c3h6ooh2-1 1.800e+12 0.000 2.940e+04 ic3h7o2<=>c3h6ooh2-2 1.230e+35 -6.960 4.888e+04 c3h6+ho2<=>c3h6ooh2-1 1.000e+11 0.000 1.175e+04 c3h6ooh2-2<=>ch3coch3+oh 9.000e+14 0.000 1.500e+03 c3h5o<=>c2h3cho+h 1.000e+14 0.000 2.910e+04 c2h3+ch2o<=>c3h5o 1.500e+11 0.000 1.060e+04 c3h5o+o2<=>c2h3cho+ho2 1.000e+12 0.000 6.000e+03 ic3h7o2<=>c3h6+ho2 1.196e+43 -9.430 4.153e+04 c4h10(+m)<=>c2h5+c2h5(+m) 1.3554e+037 -6.036 9.2929e+04 low/ 4.7200e+018 0.000 4.9578e+04/ troe/ 7.9982e-02 1.0000e-20 3.2428e+04 4.8582e+03/ c4h10(+m)<=>nc3h7+ch3(+m) 6.5998e+052 -10.626 1.0033e+05 low/ 5.3400e+017 0.000 4.2959e+04/ troe/ 9.5015e-02 1.0000e-20 5.3476e+03 4.3256e+03/ pc4h9+h<=>c4h10 3.610e+13 0.000 0.000e+00 sc4h9+h<=>c4h10 3.610e+13 0.000 0.000e+00 c4h10+o2<=>pc4h9+ho2 6.000e+13 0.000 5.234e+04 c4h10+o2<=>sc4h9+ho2 4.000e+13 0.000 4.980e+04 c4h10+c3h5-a<=>pc4h9+c3h6 7.940e+11 0.000 2.050e+04 c4h10+c3h5-a<=>sc4h9+c3h6 3.160e+11 0.000 1.640e+04 c4h10+c2h5<=>pc4h9+c2h6 1.580e+11 0.000 1.230e+04 c4h10+c2h5<=>sc4h9+c2h6 1.000e+11 0.000 1.040e+04 c4h10+c2h3<=>pc4h9+c2h4 1.000e+12 0.000 1.800e+04 c4h10+c2h3<=>sc4h9+c2h4 8.000e+11 0.000 1.680e+04 c4h10+ch3<=>pc4h9+ch4 9.040e-01 3.650 7.154e+03 c4h10+ch3<=>sc4h9+ch4 3.020e+00 3.460 5.481e+03 c4h10+h<=>pc4h9+h2 3.490e+05 2.690 6.450e+03 c4h10+h<=>sc4h9+h2 2.600e+06 2.400 4.471e+03 c4h10+oh<=>pc4h9+h2o 1.054e+10 0.970 1.586e+03 c4h10+oh<=>sc4h9+h2o 9.340e+07 1.610 -3.500e+01 c4h10+o<=>pc4h9+oh 1.130e+14 0.000 7.850e+03 c4h10+o<=>sc4h9+oh 5.620e+13 0.000 5.200e+03 c4h10+ho2<=>pc4h9+h2o2 4.080e+01 3.590 1.716e+04 c4h10+ho2<=>sc4h9+h2o2 1.264e+02 3.370 1.372e+04 c4h10+ch3o<=>pc4h9+ch3oh 3.000e+11 0.000 7.000e+03 c4h10+ch3o<=>sc4h9+ch3oh 6.000e+11 0.000 7.000e+03 c4h10+c2h5o<=>pc4h9+c2h5oh 3.000e+11 0.000 7.000e+03 c4h10+c2h5o<=>sc4h9+c2h5oh 6.000e+11 0.000 7.000e+03 c4h10+pc4h9<=>sc4h9+c4h10 1.000e+11 0.000 1.040e+04 pc4h9<=>sc4h9 3.560e+10 0.880 3.730e+04 dup pc4h9<=>sc4h9 3.800e+10 0.670 3.660e+04 dup c2h5+c2h4<=>pc4h9 1.320e+04 2.480 6.130e+03 c3h6+ch3<=>sc4h9 1.760e+04 2.480 6.130e+03 c4h8-1+h<=>pc4h9 2.500e+11 0.510 2.620e+03 c4h8-2+h<=>sc4h9 2.500e+11 0.51 2.620e+03 c4h8-1+h<=>sc4h9 4.240e+11 0.51 1.230e+03 pc4h9+o2<=>c4h8-1+ho2 8.370e-01 3.590 1.196e+04 sc4h9+o2<=>c4h8-1+ho2 5.350e-01 3.710 9.322e+03 sc4h9+o2<=>c4h8-2+ho2 1.07 3.71 9.322e+03 c2h3+c2h5<=>c4h8-1 9.000e+12 0.000 0.000e+00 c3h5-a+ch3(+m)<=>c4h8-1(+m) 1.00e+14 -0.32 -262.3 low/ 3.91e+60 -12.81 6250.0/ troe/ 0.104 1606.0 60000.0 6118.4/ h2/ 2/ h2o/ 6/ ch4/ 2/ co/ 1.5/ co2/ 2/ c2h6/ 3/ h+c4h71-3<=>c4h8-1 5.000e+13 0.000 0.000e+00 c4h8-1+o2<=>c4h71-3+ho2 2.000e+13 0.000 3.719e+04 c4h8-1+o<=>c4h71-3+oh 1.750e+11 0.700 5.884e+03 c4h8-2+o<=>c4h71-3+oh 2.190e+11 0.810 7.550e+03 c4h8-1+h<=>c4h71-3+h2 1.730e+05 2.500 2.492e+03 c4h8-1+h<=>c4h71-4+h2 6.651e+05 2.540 6.756e+03 c4h8-1+oh<=>c4h71-1+h2o 9.000e+05 2.000 2.500e+03 c4h8-1+oh<=>c4h71-2+h2o 2.220e+06 2.000 1.451e+03 c4h8-1+oh<=>c4h71-3+h2o 3.120e+06 2.000 -2.980e+02 c4h8-1+oh<=>c4h71-4+h2o 5.270e+09 0.970 1.586e+03 c4h8-1+ch3<=>c4h71-3+ch4 2.210e+00 3.500 5.675e+03 c4h8-1+ch3<=>c4h71-4+ch4 4.520e-01 3.650 7.154e+03 c4h8-1+ho2<=>c4h71-3+h2o2 2.700e+04 0.700 5.884e+03 c4h8-1+ho2<=>c4h71-4+h2o2 2.380e+03 2.550 1.649e+04 c4h8-1+ch3o<=>c4h71-3+ch3oh 4.000e+01 2.900 8.609e+03 c4h8-1+ch3o<=>c4h71-4+ch3oh 2.170e+11 0.000 6.458e+03 c4h8-1+c3h5-a<=>c4h71-3+c3h6 7.900e+10 0.000 1.240e+04 c4h71-3+c4h71-3<=>c4h8-1+c4h6 1.600e+12 0.000 0.000e+00 h+c4h71-3<=>c4h8-2 5.000e+13 0.00 0.000e+00 c4h8-2+o2<=>c4h71-3+ho2 4.000e+13 0.000 3.939e+04 c4h8-2+h<=>c4h71-3+h2 4.440e+04 2.810 4.414e+03 c4h8-2+oh<=>c4h71-3+h2o 5.100e+08 1.400 1.250e+03 c4h8-2+ch3<=>c4h71-3+ch4 7.140e+00 3.570 7.642e+03 c4h8-2+ho2<=>c4h71-3+h2o2 5.940e+04 2.570 1.614e+04 c4h8-2+ch3o<=>c4h71-3+ch3oh 1.800e+01 2.950 1.199e+04 !c4h8-1+oh<=>pc4h8oh 4.750e+12 0.000 -7.820e+02 !mani removed since in butanol submech !c4h8-2+oh<=>sc4h8oh 4.750e+12 0.000 -7.820e+02 !mani removed since in butanol submech !pc4h8oh+o2<=>c4h8oh-1o2 2.000e+12 0.000 0.000e+00 !mani removed since in butanol submech !sc4h8oh+o2<=>c4h8oh-2o2 2.000e+12 0.000 0.000e+00 !mani removed since in butanol submech !c4h8oh-1o2=>c2h5cho+ch2o+oh 1.000e+16 0.000 2.500e+04 !mani removed since in butanol submech !c4h8oh-2o2=>oh+ch3cho+ch3cho 1.000e+16 0.000 2.500e+04 !mani removed since in butanol submech c2h2+c2h5<=>c4h71-1 2.000e+11 0.00 7.800e+03 c3h4-a+ch3<=>c4h71-2 2.000e+11 0.00 7.800e+03 c2h4+c2h3<=>c4h71-4 2.000e+11 0.00 7.800e+03 c3h4-p+ch3<=>c4h72-2 1.0e+11 0.0 7800.0 c4h6+h<=>c4h71-3 4.000e+13 0.000 1.300e+03 c4h71-3+c2h5<=>c4h8-1+c2h4 2.590e+12 0.000 -1.310e+02 c4h71-3+ch3o<=>c4h8-1+ch2o 2.410e+13 0.000 0.000e+00 c4h71-3+o<=>c2h3cho+ch3 6.030e+13 0.000 0.000e+00 c4h71-3+ho2<=>c4h7o+oh 9.640e+12 0.000 0.000e+00 c4h71-3+ch3o2<=>c4h7o+ch3o 9.640e+12 0.000 0.000e+00 c3h5-a+c4h71-3<=>c3h6+c4h6 6.310e+12 0.000 0.000e+00 c4h71-3+o2<=>c4h6+ho2 1.000e+09 0.000 0.000e+00 h+c4h71-3<=>c4h6+h2 3.160e+13 0.000 0.000e+00 c2h5+c4h71-3<=>c4h6+c2h6 3.980e+12 0.000 0.000e+00 c2h3+c4h71-3<=>c2h4+c4h6 3.980e+12 0.000 0.000e+00 c4h71-3+c2h5o2<=>c4h7o+c2h5o 3.800e+12 0.000 -1.200e+03 ic3h7o2+c4h71-3<=>ic3h7o+c4h7o 3.800e+12 0.000 -1.200e+03 c4h7o<=>ch3cho+c2h3 7.940e+14 0.000 1.900e+04 c4h7o<=>c2h3cho+ch3 7.940e+14 0.000 1.900e+04 c4h6<=>c4h5-i+h 5.70e+36 -6.27 112353. c4h6<=>c4h5-n+h 5.30e+44 -8.62 123608. c4h6<=>c4h4+h2 2.50e+15 0.0 94700.0 c4h6+h<=>c4h5-n+h2 1.33e+06 2.53 12240.0 c4h6+h<=>c4h5-i+h2 6.65e+05 2.53 9240.0 c4h6+h<=>c2h4+c2h3 1.46e+30 -4.34 21647.0 PLOG/ 1.0 1.46e+30 -4.34 21647.0/ PLOG/ 10.0 5.45e+30 -4.51 21877.0/ c4h6+h<=>c3h4-p+ch3 2.00e+12 0.0 7000.0 c4h6+h<=>c3h4-a+ch3 2.00e+12 0.0 7000.0 c4h6+o<=>c4h5-n+oh 0.75e+07 1.900 3740.0 c4h6+o<=>c4h5-i+oh 0.75e+07 1.900 3740.0 c4h6+o<=>c2h2+c2h4o1-2 1.0e+08 1.45 -860.0 c4h6+o<=>ch3chchco+h 0.5e+08 1.45 -860.0 c4h6+o<=>ch2chchcho+h 4.5e+08 1.45 -860.0 c4h6+oh<=>c4h5-n+h2o 6.20e+06 2.0 3430.0 c4h6+oh<=>c4h5-i+h2o 3.10e+06 2.0 430.0 c4h6+ho2<=>c2h3choch2+oh 4.80e+12 0.0 14000.0 c4h6+ch3<=>c4h5-n+ch4 2.00e+14 0.0 22800.0 c4h6+ch3<=>c4h5-i+ch4 1.00e+14 0.0 19800.0 c4h6+c2h3<=>c4h5-n+c2h4 5.00e+13 0.0 22800.0 c4h6+c2h3<=>c4h5-i+c2h4 2.50e+13 0.0 19800.0 c4h6+c3h3<=>c4h5-n+c3h4-a 1.00e+13 0.0 22500.0 c4h6+c3h3<=>c4h5-i+c3h4-a 0.50e+13 0.0 19500.0 c4h6+c3h5-a<=>c4h5-n+c3h6 1.00e+13 0.0 22500.0 c4h6+c3h5-a<=>c4h5-i+c3h6 0.50e+13 0.0 19500.0 c4h71-4<=>c4h6+h 2.48e+53 -12.30 52000.0 PLOG/ 1.0 2.48e+53 -12.30 52000.0/ PLOG/ 10.0 1.85e+48 -10.50 51770.0/ c2h3+c2h2<=>c4h4+h 7.20e+13 -0.48 6100. PLOG/ 1.32e-2 7.20e+13 -0.48 6100./ PLOG/ 2.63e-2 5.00e+14 -0.71 6700./ PLOG/ 0.12 4.60e+16 -1.25 8400./ PLOG/ 1.0 2.00e+18 -1.68 10600./ PLOG/ 10.0 4.90e+16 -1.13 11800./ c2h3+c2h2<=>c4h5-n 1.10e+31 -7.14 5600. PLOG/ 1.32e-2 1.10e+31 -7.14 5600./ PLOG/ 2.63e-2 1.10e+32 -7.33 6200./ PLOG/ 0.12 2.40e+31 -6.95 5600./ PLOG/ 1.0 9.30e+38 -8.76 12000./ PLOG/ 10.0 8.10e+37 -8.09 13400./ c2h3+c2h2<=>c4h5-i 5.00e+34 -8.42 7900. PLOG/ 1.32e-2 5.00e+34 -8.42 7900./ PLOG/ 2.63e-2 2.10e+36 -8.78 9100./ PLOG/ 0.12 1.00e+37 -8.77 9800./ PLOG/ 1.0 1.60e+46 -10.98 18600./ PLOG/ 10.0 5.10e+53 -12.64 28800./ c2h3+c2h3<=>c4h6 7.00e+57 -13.82 17629. PLOG/ 2.63e-2 7.00e+57 -13.82 17629./ PLOG/ 0.12 1.50e+52 -11.97 16056./ PLOG/ 1.0 1.50e+42 -8.84 12483./ c2h3+c2h3<=>c4h5-i+h 1.50e+30 -4.95 12958. PLOG/ 2.63e-2 1.50e+30 -4.95 12958./ PLOG/ 0.12 7.20e+28 -4.49 14273./ PLOG/ 1.0 1.20e+22 -2.44 13654./ c2h3+c2h3<=>c4h5-n+h 1.10e+24 -3.28 12395. PLOG/ 2.63e-2 1.10e+24 -3.28 12395./ PLOG/ 0.12 4.60e+24 -3.38 14650./ PLOG/ 1.0 2.40e+20 -2.04 15361./ c4h5-n<=>c4h5-i 2.40e+60 -16.08 47500. PLOG/ 1.32e-2 2.40e+60 -16.08 47500./ PLOG/ 2.63e-2 1.30e+62 -16.38 49600./ PLOG/ 0.12 4.90e+66 -17.26 55400./ PLOG/ 1.0 1.50e+67 -16.89 59100./ PLOG/ 10.0 2.00e+60 -14.46 58600./ c4h5-n+h<=>c4h5-i+h 3.1e+26 -3.35 17423. c4h5-n+h<=>c4h4+h2 1.5e+13 0.00 0. c4h5-n+oh<=>c4h4+h2o 2.0e+12 0.00 0. c4h5-n+hco<=>c4h6+co 5.00e+12 0.0 0. c4h5-n+ho2=>c2h3+ch2co+oh 6.60e+12 0.0 0. c4h5-n+h2o2<=>c4h6+ho2 1.21e+10 0.0 -596. c4h5-n+ho2<=>c4h6+o2 6.00e+11 0.0 0. c4h5-n+o2<=>ch2chchcho+o 3.00e+11 0.29 11. c4h5-n+o2<=>hco+c2h3cho 9.20e+16 -1.39 1010. c4h5-i+h<=>c4h4+h2 3.0e+13 0.00 0. c4h5-i+h<=>c3h3+ch3 2.00e+13 0.0 2000.0 c4h5-i+oh<=>c4h4+h2o 4.0e+12 0.00 0. c4h5-i+hco<=>c4h6+co 5.00e+12 0.0 0. c4h5-i+ho2<=>c4h6+o2 6.000e+11 0.00 0. c4h5-i+ho2=>c2h3+ch2co+oh 6.60e+12 0.0 0. c4h5-i+h2o2<=>c4h6+ho2 1.21e+10 0.000 -596. c4h5-i+o2<=>ch2co+ch2cho 2.16e+10 0.00 2500. c4h5-2<=>c4h5-i 1.5e+67 -16.89 59100. c4h5-2+h<=>c4h5-i+h 3.1e+26 -3.35 17423. c4h5-2+ho2=>oh+c2h2+ch3co 8.00e+11 0.0 0. c4h5-2+o2<=>ch3co+ch2co 2.16e+10 0.00 2500. c4h612<=>c4h5-i+h 4.20e+15 0.0 92600.0 c4h612+h<=>c4h6+h 2.00e+13 0.0 4000.0 c4h612+h<=>c4h5-i+h2 1.70e+05 2.5 2490.0 c4h612+h<=>c3h4-a+ch3 2.00e+13 0.0 2000.0 c4h612+h<=>c3h4-p+ch3 2.00e+13 0.0 2000.0 c4h612+ch3<=>c4h5-i+ch4 7.00e+13 0.0 18500.0 c4h612+o<=>ch2co+c2h4 1.20e+08 1.65 327.0 c4h612+o<=>c4h5-i+oh 1.80e+11 0.70 5880.0 c4h612+oh<=>c4h5-i+h2o 3.10e+06 2.00 -298.0 c4h612<=>c4h6 3.00e+13 0.0 65000.0 c4h6-2<=>c4h6 3.00e+13 0.00 65000.00 c4h6-2<=>c4h612 3.00e+13 0.00 67000.00 c4h6-2+h<=>c4h612+h 2.00e+13 0.0 4000.0 c4h6-2+h<=>c4h5-2+h2 3.40e+05 2.5 2490.0 c4h6-2+h<=>ch3+c3h4-p 2.60e+5 2.500 1000.00 c4h6-2<=>h+c4h5-2 5.00e+15 0.00 87300.00 c4h6-2+ch3<=>c4h5-2+ch4 1.40e+14 0.0 18500.0 c2h3choch2<=>c4h6o23 2.00e+14 0.0 50600.00 c4h6o23<=>ch3chchcho 1.95e+13 0.0 49400.00 c4h6o23<=>c2h4+ch2co 5.75e+15 0.0 69300.00 c4h6o23<=>c2h2+c2h4o1-2 1.00e+16 0.0 75800.00 ch3chchcho<=>c3h6+co 3.90e+14 0.0 69000.0 ch3chchcho+h<=>ch2chchcho+h2 1.70e+5 2.5 2490.00 ch3chchcho+h<=>ch3chchco+h2 1.00e+5 2.5 2490.00 ch3chchcho+h<=>ch3+c2h3cho 4.00e+21 -2.390 11180.00 ch3chchcho+h<=>c3h6+hco 4.00e+21 -2.390 11180.00 ch3chchcho+ch3<=>ch2chchcho+ch4 2.10e+00 3.50 5675.0 ch3chchcho+ch3<=>ch3chchco+ch4 1.10e+00 3.50 5675.0 ch3chchcho+c2h3<=>ch2chchcho+c2h4 2.210e+00 3.50 4682.00 ch3chchcho+c2h3<=>ch3chchco+c2h4 1.110e+00 3.50 4682.00 ch3chchco<=>c3h5-s+co 1.00e14 0.0 30000.00 ch3chchco+h<=>ch3chchcho 1.00e+14 0.0 00.0 ch2chchcho<=>c3h5-a+co 1.00e14 0.0 25000.00 ch2chchcho+h<=>ch3chchcho 1.00e+14 0.0 00.0 c4h4+h<=>c4h5-n 1.20e+51 -12.57 12300. PLOG/ 1.32e-2 1.20e+51 -12.57 12300./ PLOG/ 2.63e-2 4.20e+50 -12.34 12500./ PLOG/ 0.12 1.10e+50 -11.94 13400./ PLOG/ 1.0 1.30e+51 -11.92 16500./ PLOG/ 10.0 6.20e+45 -10.08 15800./ c4h4+h<=>c4h5-i 6.10e+53 -13.19 14200. PLOG/ 1.32e-2 6.10e+53 -13.19 14200./ PLOG/ 2.63e-2 9.60e+52 -12.85 14300./ PLOG/ 0.12 2.10e+52 -12.44 15500./ PLOG/ 1.0 4.90e+51 -11.92 17700./ PLOG/ 10.0 1.50e+48 -10.58 18800./ c4h4+h<=>c4h3-n+h2 6.65e+05 2.53 12240.0 c4h4+h<=>c4h3-i+h2 3.33e+05 2.53 9240.0 c4h4+oh<=>c4h3-n+h2o 3.10e+07 2.0 3430.0 c4h4+oh<=>c4h3-i+h2o 1.55e+07 2.0 430.0 c4h4+o<=>c3h3+hco 6.0e+08 1.45 -860.0 c3h3+hcco<=>c4h4+co 2.50e+13 0.0 0.0 c3h3+ch<=>c4h3-i+h 5.00e+13 0.0 0.0 c3h3+ch2<=>c4h4+h 5.00e+13 0.0 0.0 c3h3+ch3(+m)<=>c4h612(+m) 1.50e+12 0.0 0.0 low/ 2.60e+57 -11.94 9770.0/ troe/ 0.175 1340.6 60000.0 9769.8/ h2/ 2.0/ h2o/ 6.0/ ch4/ 2.0/ co/ 1.5/ co2/ 2.0/ c2h6/ 3.0/ c2h2+c2h(+m)<=>c4h3-n(+m) 8.300e+10 0.899 -363.00 low/ 1.240e+31 -4.718 1871.00/ troe/ 1.0 100. 5613. 13387./ h2/ 2.0/ h2o/ 6.0/ ch4/ 2.0/ co/ 1.5/ co2/ 2.0/ c2h6/ 3.0/ c2h2/ 2.5/ c2h4/ 2.5/ c4h3-n<=>c4h3-i 4.10e+43 -9.49 53000.0 c4h3-n+h<=>c4h3-i+h 2.50e+20 -1.67 10800.0 c4h3-n+h<=>c2h2+h2cc 6.30e+25 -3.34 10014.0 c4h3-n+h<=>c4h4 2.00e+47 -10.26 13070.0 c4h3-n+h<=>c4h2+h2 3.00e+13 0.00 0.0 c4h3-n+oh<=>c4h2+h2o 2.00e+12 0.00 0.0 c2h2+c2h(+m)<=>c4h3-i(+m) 8.300e+10 0.899 -363.00 low/ 1.240e+31 -4.718 1871.00/ troe/ 1.0 100. 5613. 13387./ h2/ 2.0/ h2o/ 6.0/ ch4/ 2.0/ co/ 1.5/ co2/ 2.0/ c2h6/ 3.0/ c2h2/ 2.5/ c2h4/ 2.5/ c4h3-i+h<=>c2h2+h2cc 2.80e+23 -2.55 10780.0 c4h3-i+h<=>c4h4 3.40e+43 -9.01 12120.0 c4h3-i+h<=>c4h2+h2 6.00e+13 0.00 0.0 c4h3-i+oh<=>c4h2+h2o 4.00e+12 0.00 0.0 c4h3-i+o2<=>hcco+ch2co 7.86e+16 -1.80 0.0 c4h3-i+ch2<=>c3h4-a+c2h 2.0e+13 0.0 0.0 c2h2+c2h<=>c4h2+h 9.600e+13 0.000 0.00 c4h2+h<=>c4h3-n 1.10e+42 -8.72 15300.0 c4h2+h<=>c4h3-i 1.10e+30 -4.92 10800.0 c4h2+oh<=>h2c4o+h 6.60e+12 0.0 -410.0 h2c4o+h<=>c2h2+hcco 5.00e+13 0.0 3000.0 h2c4o+oh<=>ch2co+hcco 1.00e+07 2.0 2000.0 h2cc+c2h2(+m)<=>c4h4(+m) 3.500e+05 2.055 -2400.00 low/ 1.400e+60 -12.599 7417.00/ troe/ 0.980 56.0 580.0 4164.0/ h2/ 2.0/ h2o/ 6.0/ ch4/ 2.0/ co/ 1.5/ co2/ 2.0/ c2h6/ 3.0/ c2h2/ 3.00/ c2h4/ 3.00/ h2cc+c2h4<=>c4h6 1.00e+12 0.0 0.0 ic3h7o2+pc4h9<=>ic3h7o+pc4h9o 7.000e+12 0.000 -1.000e+03 pc4h9+ho2<=>pc4h9o+oh 7.000e+12 0.000 -1.000e+03 ch3o2+pc4h9<=>ch3o+pc4h9o 7.000e+12 0.000 -1.000e+03 nc3h7+ch2o<=>pc4h9o 5.000e+10 0.00 3.457e+03 c2h5coch3+oh<=>ch2ch2coch3+h2o 7.550e+09 0.970 1.586e+03 c2h5coch3+oh<=>ch3chcoch3+h2o 8.450e+11 0.000 -2.280e+02 c2h5coch3+oh<=>c2h5coch2+h2o 5.100e+11 0.000 1.192e+03 c2h5coch3+ho2<=>ch2ch2coch3+h2o2 2.380e+04 2.550 1.649e+04 c2h5coch3+ho2<=>ch3chcoch3+h2o2 2.000e+11 0.000 8.698e+03 c2h5coch3+ho2<=>c2h5coch2+h2o2 2.380e+04 2.550 1.469e+04 c2h5coch3+o<=>ch2ch2coch3+oh 2.250e+13 0.000 7.700e+03 c2h5coch3+o<=>ch3chcoch3+oh 3.070e+13 0.000 3.400e+03 c2h5coch3+o<=>c2h5coch2+oh 5.000e+12 0.000 5.962e+03 c2h5coch3+h<=>ch2ch2coch3+h2 9.160e+06 2.000 7.700e+03 c2h5coch3+h<=>ch3chcoch3+h2 4.460e+06 2.000 3.200e+03 c2h5coch3+h<=>c2h5coch2+h2 9.300e+12 0.000 6.357e+03 c2h5coch3+o2<=>ch2ch2coch3+ho2 2.050e+13 0.000 5.131e+04 c2h5coch3+o2<=>ch3chcoch3+ho2 1.550e+13 0.000 4.197e+04 c2h5coch3+o2<=>c2h5coch2+ho2 2.050e+13 0.000 4.915e+04 c2h5coch3+ch3<=>ch2ch2coch3+ch4 3.190e+01 3.170 7.172e+03 c2h5coch3+ch3<=>ch3chcoch3+ch4 1.740e+00 3.460 3.680e+03 c2h5coch3+ch3<=>c2h5coch2+ch4 1.620e+11 0.000 9.630e+03 c2h5coch3+ch3o<=>ch2ch2coch3+ch3oh 2.170e+11 0.000 6.460e+03 c2h5coch3+ch3o<=>ch3chcoch3+ch3oh 1.450e+11 0.000 2.771e+03 c2h5coch3+ch3o<=>c2h5coch2+ch3oh 2.170e+11 0.000 4.660e+03 c2h5coch3+c2h3<=>ch2ch2coch3+c2h4 5.000e+11 0.000 1.040e+04 c2h5coch3+c2h3<=>ch3chcoch3+c2h4 3.000e+11 0.000 3.400e+03 c2h5coch3+c2h3<=>c2h5coch2+c2h4 6.150e+10 0.000 4.278e+03 c2h5coch3+c2h5<=>ch2ch2coch3+c2h6 5.000e+10 0.000 1.340e+04 c2h5coch3+c2h5<=>ch3chcoch3+c2h6 3.000e+10 0.000 8.600e+03 c2h5coch3+c2h5<=>c2h5coch2+c2h6 5.000e+10 0.000 1.160e+04 ch3chcoch3+o2<=>ch3choococh3 1.000e+11 0.000 0.000e+00 ch3choococh3<=>ch2choohcoch3 8.900e+12 0.000 2.970e+04 c2h3coch3+ho2<=>ch2choohcoch3 7.000e+10 0.000 7.800e+03 ch2ch2coch3<=>c2h4+ch3co 1.000e+14 0.000 1.800e+04 c2h5coch2<=>ch2co+c2h5 1.000e+14 0.000 3.500e+04 c2h3coch3+h<=>ch3chcoch3 5.000e+12 0.00 1.200e+03 ch3chco+ch3<=>ch3chcoch3 1.230e+11 0.00 7.800e+03 nc3h7cho+o2<=>nc3h7co+ho2 1.200e+05 2.50 3.756e+04 nc3h7cho+oh<=>nc3h7co+h2o 2.000e+06 1.80 -1.300e+03 nc3h7cho+h<=>nc3h7co+h2 4.140e+09 1.12 2.320e+03 nc3h7cho+o<=>nc3h7co+oh 5.940e+12 0.00 1.868e+03 nc3h7cho+ho2<=>nc3h7co+h2o2 4.090e+04 2.50 1.020e+04 nc3h7cho+ch3<=>nc3h7co+ch4 2.890e-03 4.62 3.210e+03 nc3h7cho+ch3o<=>nc3h7co+ch3oh 1.000e+12 0.00 3.300e+03 nc3h7cho+oh<=>c3h6cho-1+h2o 5.280e+09 0.97 1.586e+03 nc3h7cho+oh<=>c3h6cho-2+h2o 4.680e+07 1.61 -3.500e+01 nc3h7cho+oh<=>c3h6cho-3+h2o 5.520e+02 3.12 -1.176e+03 nc3h7cho+ho2<=>c3h6cho-1+h2o2 2.379e+04 2.55 1.649e+04 nc3h7cho+ho2<=>c3h6cho-2+h2o2 9.640e+03 2.60 1.391e+04 nc3h7cho+ho2<=>c3h6cho-3+h2o2 3.440e+12 0.05 1.788e+04 nc3h7co<=>nc3h7+co 1.000e+11 0.000 9.600e+03 c3h6cho-1<=>c2h4+ch2cho 7.400e+11 0.000 2.197e+04 c2h5chco+h<=>c3h6cho-3 5.000e+12 0.00 1.200e+03 c2h3cho+ch3<=>c3h6cho-3 1.230e+11 0.00 7.800e+03 sc3h5cho+h<=>c3h6cho-2 5.000e+12 0.00 2.900e+03 c3h6+hco<=>c3h6cho-2 1.000e+11 0.00 6.000e+03 c2h5chco+oh<=>nc3h7+co2 3.730e+12 0.00 -1.010e+03 c2h5chco+h<=>nc3h7+co 4.400e+12 0.00 1.459e+03 c2h5chco+o<=>c3h6+co2 3.200e+12 0.00 -4.370e+02 sc3h5cho+oh<=>sc3h5co+h2o 2.690e+10 0.76 -3.400e+02 c3h5-s+co<=>sc3h5co 5.0e12 0.0 8000.0 sc3h5cho+ho2<=>sc3h5co+h2o2 1.000e+12 0.00 1.192e+04 sc3h5cho+ch3<=>sc3h5co+ch4 3.980e+12 0.00 8.700e+03 sc3h5cho+o<=>sc3h5co+oh 7.180e+12 0.00 1.389e+03 sc3h5cho+o2<=>sc3h5co+ho2 4.000e+13 0.00 3.760e+04 sc3h5cho+h<=>sc3h5co+h2 2.600e+12 0.00 2.600e+03 c2h3coch3+oh<=>ch3cho+ch3co 1.000e+11 0.000 0.000e+00 c2h3coch3+oh=>ch2co+c2h3+h2o 5.100e+11 0.000 1.192e+03 c2h3coch3+ho2=>ch2cho+ch3co+oh 6.030e+09 0.000 7.949e+03 c2h3coch3+ho2=>ch2co+c2h3+h2o2 8.500e+12 0.000 2.046e+04 c2h3coch3+ch3o2=>ch2cho+ch3co+ch3o 3.970e+11 0.000 1.705e+04 ic4h10(+m)<=>ch3+ic3h7(+m) 2.5203e+031 -4.102 9.1495e+04 low/ 2.4100e+019 0.000 5.2576e+04/ troe/ 3.6620e-01 8.1530e+02 6.0786e+01 1.0000e+20/ ic4h10<=>tc4h9+h 2.510e+98 -23.810 1.453e+05 ic4h10<=>ic4h9+h 9.850e+95 -23.110 1.476e+05 ic4h10+h<=>tc4h9+h2 6.020e+05 2.400 2.583e+03 ic4h10+h<=>ic4h9+h2 1.810e+06 2.540 6.756e+03 ic4h10+ch3<=>tc4h9+ch4 9.040e-01 3.460 4.598e+03 ic4h10+ch3<=>ic4h9+ch4 1.360e+00 3.650 7.154e+03 ic4h10+oh<=>tc4h9+h2o 2.925e+04 2.531 -1.659e+03 ic4h10+oh<=>ic4h9+h2o 6.654e+04 2.665 -1.689e+02 ic4h10+c2h5<=>ic4h9+c2h6 1.510e+12 0.000 1.040e+04 ic4h10+c2h5<=>tc4h9+c2h6 1.000e+11 0.000 7.900e+03 ic4h10+ho2<=>ic4h9+h2o2 6.120e+01 3.590 1.716e+04 ic4h10+ho2<=>tc4h9+h2o2 4.332e+02 3.010 1.209e+04 ic4h10+o<=>tc4h9+oh 1.968e+05 2.402 1.150e+03 ic4h10+o<=>ic4h9+oh 4.046e+07 2.034 5.136e+03 ic4h10+ch3o<=>ic4h9+ch3oh 4.800e+11 0.000 7.000e+03 ic4h10+ch3o<=>tc4h9+ch3oh 1.900e+10 0.000 2.800e+03 ic4h10+o2<=>ic4h9+ho2 9.000e+13 0.000 5.229e+04 ic4h10+o2<=>tc4h9+ho2 1.000e+13 0.000 4.820e+04 ic4h10+ic4h9<=>tc4h9+ic4h10 2.500e+10 0.000 7.900e+03 tc4h9+ho2<=>tc4h9o+oh 7.000e+12 0.000 -1.000e+03 ch3o2+tc4h9<=>ch3o+tc4h9o 7.000e+12 0.000 -1.000e+03 ic4h9<=>tc4h9 3.560e+10 0.880 3.460e+04 ic4h8+h<=>ic4h9 6.250e+11 0.510 2.620e+03 c3h6+ch3<=>ic4h9 1.890e+03 2.670 6.850e+03 h+ic4h8<=>tc4h9 1.060e+12 0.510 1.230e+03 tc4h9+o2<=>ic4h8+ho2 8.370e-01 3.590 1.196e+04 ic4h9+o2<=>ic4h8+ho2 1.070e+00 3.710 9.322e+03 tc4h9+o2<=>tc4h9o2 1.410e+13 0.000 0.000e+00 ic3h7o2+tc4h9<=>ic3h7o+tc4h9o 7.000e+12 0.000 -1.000e+03 ic3h7o2+ic4h7<=>ic3h7o+ic4h7o 7.000e+12 0.000 -1.000e+03 tc4h9o2+ch3o2=>tc4h9o+ch3o+o2 1.400e+16 -1.610 1.860e+03 tc4h9o2+c2h5o2=>tc4h9o+c2h5o+o2 1.400e+16 -1.610 1.860e+03 tc4h9o2+tc4h9o2=>o2+tc4h9o+tc4h9o 1.400e+16 -1.610 1.860e+03 tc4h9o2+ic3h7o2=>tc4h9o+ic3h7o+o2 1.400e+16 -1.610 1.860e+03 tc4h9o2+ho2=>tc4h9o+oh+o2 1.400e+16 -1.610 1.860e+03 tc4h9o2+ch3<=>tc4h9o+ch3o 7.000e+12 0.000 -1.000e+03 tc4h9o2+c2h5<=>tc4h9o+c2h5o 7.000e+12 0.000 -1.000e+03 tc4h9o2+ic3h7<=>tc4h9o+ic3h7o 7.000e+12 0.000 -1.000e+03 tc4h9o2+pc4h9<=>tc4h9o+pc4h9o 7.000e+12 0.000 -1.000e+03 tc4h9o2+tc4h9<=>tc4h9o+tc4h9o 7.000e+12 0.000 -1.000e+03 tc4h9o2+c3h5-a<=>tc4h9o+c3h5o 7.000e+12 0.000 -1.000e+03 tc4h9o2+c4h71-3<=>tc4h9o+c4h7o 7.000e+12 0.000 -1.000e+03 tc4h9o2+ic4h7<=>tc4h9o+ic4h7o 7.000e+12 0.000 -1.000e+03 ch3coch3+ch3<=>tc4h9o 1.500e+11 0.000 1.190e+04 tc4h9o+o2<=>ic4h8o+ho2 8.100e+11 0.000 4.700e+03 ic4h8o<=>ic3h7cho 4.180e+13 0.000 5.272e+04 ic4h8o+oh<=>ic3h6cho+h2o 1.250e+12 0.000 0.000e+00 ic4h8o+h<=>ic3h6cho+h2 1.250e+12 0.000 0.000e+00 ic4h8o+ho2<=>ic3h6cho+h2o2 2.500e+12 0.000 1.500e+04 ic4h8o+ch3<=>ic3h6cho+ch4 5.000e+10 0.000 1.000e+04 ic4h8o+o<=>ic3h6cho+oh 1.250e+12 0.000 0.000e+00 tc3h6cho+h<=>ic3h7cho 2.000e+14 0.000 0.000e+00 ic3h7+hco<=>ic3h7cho 1.810e+13 0.000 0.000e+00 ic3h7cho+ho2<=>ic3h7co+h2o2 3.000e+12 0.000 1.192e+04 ic3h7cho+ho2<=>tc3h6cho+h2o2 8.000e+10 0.000 1.192e+04 ic3h7cho+ch3<=>ic3h7co+ch4 3.980e+12 0.000 8.700e+03 ic3h7cho+o<=>ic3h7co+oh 7.180e+12 0.000 1.389e+03 ic3h7cho+o2<=>ic3h7co+ho2 4.000e+13 0.000 3.760e+04 ic3h7cho+oh<=>ic3h7co+h2o 2.690e+10 0.760 -3.400e+02 ic3h7cho+oh<=>tc3h6cho+h2o 1.684e+12 0.000 -7.810e+02 ic3h7cho+h<=>ic3h7co+h2 2.600e+12 0.000 2.600e+03 ic3h7cho+oh<=>ic3h6cho+h2o 3.120e+06 2.000 -2.980e+02 ic3h7cho+ho2<=>ic3h6cho+h2o2 2.740e+04 2.550 1.550e+04 ic3h7+co<=>ic3h7co 1.500e+11 0.00 4.810e+03 c3h6+hco<=>ic3h6cho 1.000e+11 0.00 7.800e+03 c2h3cho+ch3<=>ic3h6cho 1.000e+11 0.00 7.800e+03 !ic4h8+oh<=>ic4h8oh 9.930e+11 0.00 -9.600e+02 !mani removed since in butanol submech !ic4h8oh+o2<=>io2c4h8oh 1.200e+11 0.00 -1.100e+03 !mani removed since in butanol submech !io2c4h8oh=>ch3coch3+ch2o+oh 1.250e+10 0.000 1.890e+04 !mani removed since in butanol submech tc4h9o2<=>tc4h8o2h-i 9.000e+11 0.000 3.450e+04 tc4h9o2<=>ic4h8+ho2 7.612e+42 -9.410 4.149e+04 ic4h8+ho2<=>tc4h8o2h-i 3.970e+11 0.000 1.262e+04 ic4h8+ho2<=>ic4h8o2h-t 3.970e+11 0.000 1.262e+04 ic4h8o2h-t<=>ic4h8o+oh 3.090e+12 0.000 1.340e+04 tc4h8o2h-i<=>ic4h8o+oh 3.980e+12 0.000 1.700e+04 ic4h8<=>c3h5-t+ch3 1.920e+66 -14.220 1.281e+05 ic4h8<=>ic4h7+h 3.070e+55 -11.490 1.143e+05 ic4h8+h<=>c3h6+ch3 5.680e+33 -5.720 2.000e+04 ic4h8+h<=>ic4h7+h2 3.400e+05 2.500 2.492e+03 ic4h8+o=>ch2co+ch3+ch3 3.330e+07 1.760 7.600e+01 ic4h8+o=>ic3h6co+h+h 1.660e+07 1.760 7.600e+01 ic4h8+o<=>ic4h7+oh 1.206e+11 0.700 7.633e+03 ic4h8+ch3<=>ic4h7+ch4 4.420e+00 3.500 5.675e+03 ic4h8+ho2<=>ic4h7+h2o2 1.928e+04 2.600 1.391e+04 ic4h8+o2<=>ic4h7+ho2 6.000e+12 0.000 3.990e+04 ic4h8+c3h5-a<=>ic4h7+c3h6 7.940e+11 0.000 2.050e+04 ic4h8+c3h5-s<=>ic4h7+c3h6 7.940e+11 0.000 2.050e+04 ic4h8+c3h5-t<=>ic4h7+c3h6 7.940e+11 0.000 2.050e+04 ic4h8+oh<=>ic4h7+h2o 5.200e+06 2.000 -2.980e+02 ic4h8+o<=>ic3h7+hco 1.580e+07 1.760 -1.216e+03 ic4h8+ho2<=>ic4h8o+oh 1.290e+12 0.000 1.334e+04 ic4h7+o2<=>ic3h5cho+oh 2.470e+13 -0.450 2.302e+04 ic4h7+o2<=>ch3coch2+ch2o 7.140e+15 -1.210 2.105e+04 ic4h7+o2=>c3h4-a+ch2o+oh 7.290e+29 -5.710 2.145e+04 ic4h7+o<=>ic3h5cho+h 6.030e+13 0.000 0.000e+00 ic4h7<=>c3h4-a+ch3 1.230e+47 -9.740 7.426e+04 ch3o2+ic4h7<=>ch3o+ic4h7o 7.000e+12 0.000 -1.000e+03 ic4h7+ho2<=>ic4h7o+oh 7.000e+12 0.000 -1.000e+03 c3h5-t+ch2o<=>ic4h7o 1.000e+11 0.000 1.260e+04 ic4h7o<=>ic4h6oh 1.391e+11 0.000 1.560e+04 ic4h7o<=>ic3h5cho+h 5.000e+13 0.000 2.910e+04 ic4h6oh+h2<=>ic4h7oh+h 2.160e+04 2.380 1.899e+04 ic4h7oh+o2<=>ic4h6oh+ho2 6.000e+13 0.000 3.990e+04 ic4h6oh+ch2o<=>ic4h7oh+hco 6.300e+08 1.900 1.819e+04 ic4h6oh+ic4h8<=>ic4h7oh+ic4h7 4.700e+02 3.300 1.984e+04 ic4h6oh+h<=>ic4h7oh 1.000e+14 0.000 0.000e+00 ic4h6oh+h2o2<=>ic4h7oh+ho2 7.830e+05 2.050 1.358e+04 c3h4-a+ch2oh<=>ic4h6oh 1.000e+11 0.000 9.200e+03 ic4h7o+o2<=>ic3h5cho+ho2 3.000e+10 0.000 1.649e+03 ic4h7o+ho2<=>ic3h5cho+h2o2 3.000e+11 0.000 0.000e+00 ic4h7o+ch3<=>ic3h5cho+ch4 2.400e+13 0.000 0.000e+00 ic4h7o+o<=>ic3h5cho+oh 6.000e+12 0.000 0.000e+00 ic4h7o+oh<=>ic3h5cho+h2o 1.810e+13 0.000 0.000e+00 ic4h7o+h<=>ic3h5cho+h2 1.990e+13 0.000 0.000e+00 ic3h5cho+oh<=>ic3h5co+h2o 2.690e+10 0.760 -3.400e+02 ic3h5cho+ho2<=>ic3h5co+h2o2 1.000e+12 0.000 1.192e+04 ic3h5cho+ch3<=>ic3h5co+ch4 3.980e+12 0.000 8.700e+03 ic3h5cho+o<=>ic3h5co+oh 7.180e+12 0.000 1.389e+03 ic3h5cho+o2<=>ic3h5co+ho2 2.000e+13 0.000 4.070e+04 ic3h5cho+h<=>ic3h5co+h2 2.600e+12 0.000 2.600e+03 ic3h5co<=>c3h5-t+co 1.278e+20 -1.890 3.446e+04 ic3h5cho+h<=>tc3h6cho 1.300e+13 0.000 1.200e+03 ic3h6co+h<=>tc3h6cho 1.300e+13 0.000 4.800e+03 tc3h6cho+h2<=>ic3h7cho+h 2.160e+05 2.380 1.899e+04 ic4h7o+h<=>ic4h7oh 4.000e+13 0.000 0.000e+00 ic4h7o+h2<=>ic4h7oh+h 9.050e+06 2.000 1.783e+04 ic4h7+oh<=>ic4h7oh 3.000e+13 0.000 0.000e+00 ic4h7oh+hco<=>ic4h7o+ch2o 3.020e+11 0.00 1.816e+04 tc3h6cho+ch2o<=>ic3h7cho+hco 2.520e+08 1.900 1.819e+04 tc3h6cho+ic4h8<=>ic3h7cho+ic4h7 4.700e+02 3.300 1.984e+04 ic3h6co+oh<=>ic3h7+co2 1.730e+12 0.000 -1.010e+03 ch3coch3+h<=>tc3h6oh 8.000e+12 0.000 9.500e+03 ic3h5oh+h<=>tc3h6oh 6.250e+11 0.510 4.020e+03 c3h5-t+oh<=>ic3h5oh 5.000e+13 0.000 0.000e+00 tc3h6oh+o2<=>ch3coch3+ho2 2.230e+13 0.000 0.000e+00 ic3h6co+oh<=>tc3h6oh+co 2.000e+12 0.000 -1.010e+03 tc3h6cho+ho2<=>ic3h7cho+o2 3.675e+12 0.000 1.310e+03 tc3h6cho+ch3<=>ic3h5cho+ch4 3.010e+12 -0.320 -1.310e+02 tc4h8cho<=>ic3h5cho+ch3 1.000e+13 0.000 2.629e+04 tc4h8cho<=>ic4h8+hco 8.520e+12 0.000 2.009e+04 ic4h7o+ic4h8<=>ic4h7oh+ic4h7 2.700e+11 0.000 4.000e+03 ic4h6oh+ho2=>ch2cch2oh+ch2o+oh 1.446e+13 0.000 0.000e+00 ic4h8+ch2cch2oh<=>ic4h7+c3h5oh 7.940e+11 0.000 2.050e+04 ch2cch2oh+h2o2<=>c3h5oh+ho2 3.010e+09 0.00 2.583e+03 c3h5oh+oh<=>ch2cch2oh+h2o 5.060e+12 0.000 5.960e+03 c3h5oh+h<=>ch2cch2oh+h2 3.900e+05 2.500 5.821e+03 c3h5oh+o2<=>ch2cch2oh+ho2 4.000e+13 0.000 6.069e+04 c3h5oh+ch3<=>ch2cch2oh+ch4 2.400e+11 0.000 8.030e+03 ch2cch2oh+ch3<=>ic4h7oh 3.000e+13 0.000 0.000e+00 ch2cch2oh+h<=>c3h5oh 1.000e+14 0.00 0.000e+00 ch2cch2oh+o2=>ch2oh+co+ch2o 4.335e+12 0.000 0.000e+00 ch2cch2oh<=>c2h2+ch2oh 2.163e+40 -8.310 4.511e+04 c3h4-a+oh<=>ch2cch2oh 8.5e+12 0.0 2000.0 ! ! ! !end c4_54.9_release ! ! n-butanol sub mechanism ! ! class 1 unimol decomposition with troe fits ! ! ! ! ! ! ! unimolecular decomposition of h atoms ! ! ! class 2 h atom abstraction rxns ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! class 3beta scission rxns ! !c4h8oh-1 c2h3oh+c2h5<=>c4h8oh-1 8.80e+03 2.48 6.13e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 nc3h7cho+h<=>c4h8oh-1 8.000e+12 0.000 9.500e+03 !!ref:analogy with ch3choh --> ch3cho + h. natarajan & bhaskaran symp. intl. shock 13 c4h7oh1-1+h<=>c4h8oh-1 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ! !c4h8oh-2 c4h8-1+oh<=>c4h8oh-2 9.93e+11 0.00 -9.60e+02 !ref black oh addition to 1c4h8 c3h5oh+ch3<=>c4h8oh-2 1.76e+04 2.48 6.13e+03 !ref henry ch3 addition to c3h6 to produce 2c4h9 h+c4h7oh2-1<=>c4h8oh-2 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7 h+c4h7oh1-1<=>c4h8oh-2 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7 ! !c4h8oh-3 c3h6+ch2oh<=>c4h8oh-3 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 c4h7oh1-4+h<=>c4h8oh-3 4.24e+11 0.51 1.23e+03 !ref henry h addition to c3h6 to produce ic3h7 c4h7oh2-1+h<=>c4h8oh-3 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ! !c4h8oh-4 c2h4+pc2h4oh<=>c4h8oh-4 8.8e+03 2.480 6.13e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 h+c4h7oh1-4<=>c4h8oh-4 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ! ! the rxn pc4h9o = ch2o+nc3h7 is included above. h+nc3h7cho = pc4h9o 1.000e+12 0.00 5.860e+03 ! !class 4 isomerization rxns ! ! pc4h9o<=>c4h8oh-4 1.32e-01 3.632 2.689e+03 !6m pc4h9o<=>c4h8oh-3 5.32e-10 6.204 6.710e+03 !5m c4h8oh-4<=>c4h8oh-1 3.30e-19 8.638 5.268e+03 !5m ! ! class 5 h atom asbtraction from butenols ! abstract h from allylic site only c4h7oh1-3+h<=>c4h6oh1-32+h2 3.376e+05 2.360 2.070e+02 c4h7oh1-3+o<=>c4h6oh1-32+oh 9.590e+12 0.000 1.967e+03 c4h7oh1-3+oh<=>c4h6oh1-32+h2o 2.764e+04 2.640 -1.919e+03 c4h7oh1-3+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh1-3+ho2<=>c4h6oh1-32+h2o2 4.820e+03 2.550 1.053e+04 c4h7oh1-3+ch3o<=>c4h6oh1-32+ch3oh 4.000e+01 2.900 8.609e+03 ! ! h atom asbtraction from butenols ! abstract h from allylic site only and leads to a lumped radical c4h7oh2-1+h<=>c4h6oh1-32+h2 1.730e+05 2.500 2.492e+03 c4h7oh2-1+o<=>c4h6oh1-32+oh 5.240e+11 0.700 5.884e+03 c4h7oh2-1+oh<=>c4h6oh1-32+h2o 3.120e+06 2.000 -2.980e+02 c4h7oh2-1+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh2-1+ho2<=>c4h6oh1-32+h2o2 2.700e+04 2.500 1.234e+04 ! !h atom asbtraction from butenols ! abstract h from allylic site only and leads to a lumped radical c4h7oh1-4+h<=>c4h6oh1-32+h2 3.376e+05 2.360 2.070e+02 c4h7oh1-4+o<=>c4h6oh1-32+oh 9.590e+12 0.000 1.967e+03 c4h7oh1-4+oh<=>c4h6oh1-32+h2o 2.764e+04 2.640 -1.919e+03 c4h7oh1-4+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh1-4+ho2<=>c4h6oh1-32+h2o2 4.820e+03 2.550 1.053e+04 c4h7oh1-4+ch3o<=>c4h6oh1-32+ch3oh 4.000e+01 2.900 8.609e+03 ! !h atom asbtraction from butenols ! abstract h from allylic site only and leads to a lumped radical c4h7oh2-2+h<=>c4h6oh1-32+h2 1.730e+05 2.500 2.492e+03 c4h7oh2-2+o<=>c4h6oh1-32+oh 5.240e+11 0.700 5.884e+03 c4h7oh2-2+oh<=>c4h6oh1-32+h2o 3.120e+06 2.000 -2.980e+02 c4h7oh2-2+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh2-2+ho2<=>c4h6oh1-32+h2o2 2.700e+04 2.500 1.234e+04 ! ! !h atom asbtraction from butenols ! abstract h from allylic site only c4h7oh1-2+h<=>c4h6oh1-32+h2 1.730e+05 2.500 2.492e+03 c4h7oh1-2+o<=>c4h6oh1-32+oh 5.240e+11 0.700 5.884e+03 c4h7oh1-2+oh<=>c4h6oh1-32+h2o 3.120e+06 2.000 -2.980e+02 c4h7oh1-2+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh1-2+ho2<=>c4h6oh1-32+h2o2 2.700e+04 2.500 1.234e+04 ! !h atom asbtraction from butenols ! abstract h from allylic site only c4h7oh1-1+h<=>c4h6oh1-13+h2 3.376e+05 2.360 2.070e+02 c4h7oh1-1+o<=>c4h6oh1-13+oh 9.590e+12 0.000 1.967e+03 c4h7oh1-1+oh<=>c4h6oh1-13+h2o 2.764e+04 2.640 -1.919e+03 c4h7oh1-1+ch3<=>c4h6oh1-13+ch4 3.690e+00 3.310 4.002e+03 c4h7oh1-1+ho2<=>c4h6oh1-13+h2o2 4.820e+03 2.550 1.053e+04 c4h7oh1-1+ch3o<=>c4h6oh1-13+ch3oh 4.000e+01 2.900 8.609e+03 ! ! ! ! class 6 keto-enol isomerizations ! ! rxns for propenols and butenols c4h7oh1-1+ho2<=>nc3h7cho+ho2 1.490e+05 1.67 6.810e+03 c4h7oh1-2+ho2<=>c2h5coch3 +ho2 1.490e+05 1.67 6.810e+03 c4h7oh2-2+ho2<=>c2h5coch3+ho2 1.490e+05 1.67 6.810e+03 ! ch3chchoh+ho2<=>c2h5cho+ho2 1.490e+05 1.67 6.810e+03 ic3h5oh+ho2<=>ch3coch3+ho2 1.490e+05 1.67 6.810e+03 ! ! formic acid catalyzed keto-enol isomerization c2h3oh+hocho=ch3cho+hocho 2.81e-02 3.286 -4509 rev / 7.04e+04 1.209 556 / c4h7oh1-1+ hocho <=>nc3h7cho+ hocho 2.81e-02 3.286 -4509 rev / 7.04e+04 1.209 556 / c4h7oh1-2+ hocho <=>c2h5coch3 + hocho 2.81e-02 3.286 -4509 rev / 7.04e+04 1.209 556 / c4h7oh2-2+ hocho <=>c2h5coch3+ hocho 2.81e-02 3.286 -4509 rev / 7.04e+04 1.209 556 / ! ch3chchoh+ hocho <=>c2h5cho+ hocho 2.81e-02 3.286 -4509 rev / 7.04e+04 1.209 556 / ic3h5oh+ hocho <=>ch3coch3+ hocho 2.81e-02 3.286 -4509 rev / 7.04e+04 1.209 556 / ! ! tautomerization of 1-propenol (ch3chchoh) to propanal (c2h5cho) ! ch3chchoh<=>c2h5cho 8.59e+11 0.318 5.59e4 ! ic3h5oh<=>ch3coch3 8.59e+11 0.318 5.59e+04 ! ! tautomerization of 1-butenol (c4h7oh-1) to propanal (nc3h7cho) ! c4h7oh1-1<=>nc3h7cho 8.59e+11 0.318 5.59e+04 ! ! tautomerization of c4h7oh1-2 to ethylmethylketone (c2h5coch3) ! c4h7oh2-1<=>c2h5coch3 8.59e+11 0.318 5.59e4 ! ! tautomerization of c4h7oh2-2 to ethylmethylketone (c2h5coch3) ! c4h7oh2-2<=>c2h5coch3 8.59e+11 0.318 5.59e4 ! ! tautomerization of ic3h6choh to ibutanal (ic3h7cho) ! ic3h6choh<=>ic3h7cho 8.59e+11 0.318 5.59e4 ! ! class 7 o2 and h addition to butenols c4h7oh1-3+o2<=>c4h6oh1-32+ho2 6.000e+12 0.000 3.719e+04 ! ! o2 addition to butenols c4h7oh2-1+o2<=>c4h6oh1-32+ho2 6.000e+12 0.000 3.719e+04 ! ! o2 addition to butenols c4h7oh1-4+o2<=>c4h6oh1-32+ho2 6.000e+12 0.000 3.719e+04 ! ! o2 addition to butenols c4h7oh2-2+o2<=>c4h6oh1-32+ho2 6.000e+12 0.000 3.719e+04 ! ! o2 addition rxn c4h7oh1-2+o2<=>c4h6oh1-32+ho2 4.000e+12 0.000 3.990e+04 ! ! o2 addition rxn c4h7oh1-1+o2<=>c4h6oh1-13+ho2 4.000e+12 0.000 3.719e+04 ! !hydrogen atom addition to double bond ! c3h5oh+h<=>c2h4+ch2oh 6.26e+13 0.0 4.50e3 ic3h5oh+h<=>c2h3oh+ch3 6.26e+13 0.0 4.50e3 ic3h5oh+h<=>c3h6+oh 6.26e+13 0.0 4.50e3 ch3chchoh+h<=>c2h3oh+ch3 6.26e+13 0.0 4.50e3 ch3chchoh+h<=>c3h6+oh 6.26e+13 0.0 4.50e3 ic3h6choh+h<=>ch3chchoh+ch3 6.26e+13 0.0 4.50e3 ic3h6choh+h<=>ic4h8+oh 6.26e+13 0.0 4.50e3 c4h7oh1-1+h<=>c4h8-1+oh 6.26e+13 0.0 4.50e3 c4h7oh1-1+h<=>c2h3oh+c2h5 6.26e+13 0.0 4.50e3 c4h7oh1-2+h<=>c4h8-1+oh 6.26e+13 0.0 4.50e3 c4h7oh1-2+h<=>c2h3oh+c2h5 6.26e+13 0.0 4.50e3 c4h7oh2-2+h<=>ic3h5oh+ch3 6.26e+13 0.0 4.50e3 c4h7oh2-2+h<=>c4h8-2+oh 6.26e+13 0.0 4.50e3 c4h7oh2-2+h<=>ch3chchoh+ch3 6.26e+13 0.0 4.50e3 ic3h5ch2oh+h<=>ch3+c3h5oh 6.26e+13 0.0 4.50e3 c4h7oh1-3+h<=>c2h4+sc2h4oh 6.26e+13 0.0 4.50e3 c4h7oh1-4+h<=>c2h4+pc2h4oh 6.26e+13 0.0 4.50e3 c4h7oh2-1+h<=>c3h6+ch2oh 6.26e+13 0.0 4.50e3 c4h7oh2-1+h<=>c4h8-2+oh 6.26e+13 0.0 4.50e3 c4h7oh2-1+h<=>ch3chchoh+ch3 6.26e+13 0.0 4.50e3 ! ! ! class 8 ! decomposition of butenol radicals c4h6oh1-32<=>c4h6+oh 7.035e+16 -1.012 3.607e+04 ! c4h6oh1-13<=>c4h5oh-13+h 7.722e+12 0.488 4.394e+04 ! ! ! class 8 for propenols c3h6+oh<=>ic3h6oh 2.92e+12 0.00 -1.0e+03 !ref johnson et al. propanol 2009 c3h6+oh c2h3oh+ch3<=>ic3h6oh 1.89e+03 2.67 6.85e+03 !ref ch3 addition to c3h6 to produce ic4h9 ic3h5oh+h<=>ic3h6oh 6.25e+11 0.51 2.62e+03 !ref h addition to ic4h8 to produce ic4h9 ! !c3h6oh-1 c2h5cho+h<=>c3h6oh-1 4.24e11 0.51 1.23e+03 !ref h addition to c3h6 to produce ic3h7 ch3chchoh+h<=>c3h6oh-1 2.50e11 0.51 2.62e+03 !ref h addition to c3h6 to produce nc3h7 ch3+c2h3oh<=>c3h6oh-1 1.76e04 2.48 6.130e+03 !ref ch3 addition to c3h6 to produce sc4h9 ! !c3h6oh-2 c3h6+oh<=>c3h6oh-2 4.95e+11 0.00 -9.600e+02 !ref johnson et al. propanol 2009 c3h6+oh h+ch3chchoh<=>c3h6oh-2 2.50e11 0.51 2.62e+03 !ref h addition to c3h6 to produce nc3h7 h+c3h5oh<=>c3h6oh-2 4.24e11 0.51 1.23e+03 !ref h addition to c3h6 to produce ic3h7 ! ! ! class 9 unimolecular decomposition of butenols. ! c4h7oh1-3<=>c4h71-3+oh 2.367e+20 -1.189 9.434e+04 c4h7oh1-3<=>c2h3+sc2h4oh 6.644e+19 -1.132 7.459e+04 ! !unimolecular decomposition of butenols. ! c4h7oh2-1<=>c4h71-3+oh 2.367e+20 -1.189 9.434e+04 c4h7oh2-1<=>c3h5-a+ch2oh 6.644e+19 -1.132 7.459e+04 ! ! unimolecular decomposition of butenols. ! c4h7oh1-4<=>c4h71-4+oh 2.367e+20 -1.189 9.434e+04 c4h7oh1-4<=>c2h3+pc2h4oh 6.644e+19 -1.132 7.459e+04 ! ! unimolecular decomposition of butenols. ! c4h7oh2-2<=>c4h72-2+oh 2.367e+20 -1.189 9.434e+04 ! !unimolecular decomposition of butenols. ! c4h7oh1-2<=>c4h71-2+oh 5.887e+19 -0.956 9.595e+04 c4h7oh1-2<=>c2h5+ch2cho 2.214e+22 -1.576 9.752e+04 ! !unimolecular decomposition of butenols. ! c4h7oh1-1<=>c2h5+ch2cho 2.214e+22 -1.576 9.752e+04 c4h7oh1-1<=>c4h71-1+oh 5.887e+19 -0.956 9.595e+04 ! ! ! reactions of di-butenols c4h5oh-13<=>c4h5-n+oh 5.610e+21 -1.612 1.060e+05 c4h5oh-13<=>c2h3+ch2cho 2.816e+24 -2.381 9.013e+04 ! ! ! ! ! end of n-butanol sub-mechanism ! ! ! start iso-pentenol mechanism ! ! ***************class 1 unimol decomposition with troe fits ***************************** ! ic5h11oh(+m)<=>ch3+c4h8oh-3(+m) 4.000e+027 -3.110 9.2179e+04 !from iso-butanol low /4.0463e+066 -14.122 9.0777e+04 / troe /1.4416e-01 8.3591e+02 4.8482e+06 4.5473e+03 / ! ic5h11oh(+m)<=>nc3h7+pc2h4oh(+m) 3.250e+025 -2.413 8.7976e+04 !from iso-butanol low /1.2327e+073 -15.724 9.2616e+04 / troe /1.3423e-01 7.7539e+02 4.0069e+07 4.4281e+03 / ! ic5h11oh(+m)<=>ic4h9+ch2oh(+m) 5.530e+24 -2.230 8.901e+04 ! from n-butanol !rev/ 2.002e+13 0.004 5.140e+02 / low /6.6320e+59 -1.2130e+01 8.4720e+04 / troe / 2.4380e-01 7.4406e+02 5.0000e+09 5.0000e+09 / !troe fall-off reaction ! ic5h11oh(+m)<=>oh+dc5h11(+m) 6.330e+20 -1.370 9.493e+04 ! from n-butanol !rev/ 2.422e+13 -0.003 6.280e+02 / low /6.9020e+51 -1.0210e+01 8.9200e+04 / troe / 7.0300e-01 9.8820e+09 6.3468e+02 1.7860e+09 / !troe fall-off reaction ! ic5h11oh(+m)<=>h+ic5h11o(+m) 6.040e+14 0.100 1.038e+05 ! from n-butanol !rev/ 9.943e+13 0.004 -1.050e+03 / low /2.4080e+39 -7.0300e+00 9.5960e+04 / troe / 3.8650e-01 5.6491e+02 4.4380e+09 6.7100e+09 / !troe fall-off reaction ! ic5h11oh(+m)<=>cc5h10+h2o(+m) 3.520e+13 0.000 6.723e+04 ! from n-butanol !rev/ 5.441e+05 1.794 5.830e+04 / low /1.6900e+75 -1.7040e+01 6.4750e+04 / troe / 8.0000e-02 1.0000e+00 9.9240e+09 9.9240e+09 / !troe fall-off reaction ! !********************** unimolecular decomposition of h atoms *********************** h+ic5h10oh-1 = ic5h11oh 4.00e+13 0.0 0.000 h+ic5h10oh-2 = ic5h11oh 4.00e+13 0.0 0.000 h+ic5h10oh-3 = ic5h11oh 4.00e+13 0.0 0.000 h+ic5h10oh-4 = ic5h11oh 4.00e+13 0.0 0.000 ! !*************************h-abstraction********************************************* ! c-4 taken from primary alkanes ! c-3 taken as tertiary alkane, except for oh and ho2 when treated as gamma with bde corrected for tertiary ! everything else taken from butanol model !*********************************************************************************** !**** h ***** ic5h11oh+h<=>ic5h10oh-4+h2 1.330e+06 2.54 6.756e+03 !primary alkane rule Ax2 ic5h11oh+h<=>ic5h10oh-3+h2 6.020e+05 2.40 2.583e+03 !tertiary alkane rule ic5h11oh+h<=>ic5h10oh-2+h2 1.080e+05 2.690 4.440e+03 !butanol beta ic5h11oh+h<=>ic5h10oh-1+h2 8.789e+04 2.680 2.915e+03 !butanol ic5h11oh+h<=>ic5h11o+h2 9.450e+02 3.140 8.701e+03 !butanol !***** oh ****** ic5h11oh+oh<=>ic5h10oh-4+h2o 1.054e+10 0.97 1.586e+03 !primary alkane rule Ax2 ic5h11oh+oh<=>ic5h10oh-3+h2o 0.353e+03 2.87 -4.130e+03 !butanol gamma, -3*.4kcal Ea for BDE and A/2 ic5h11oh+oh<=>ic5h10oh-2+h2o 1.540e+00 3.700 -3.736e+03 !butanol ic5h11oh+oh<=>ic5h10oh-1+h2o 3.610e+03 2.890 -2.291e+03 !butanol ic5h11oh+oh<=>ic5h11o+h2o 5.880e+02 2.820 -5.850e+02 !butanol !****** o ******* ic5h11oh+o<=>ic5h10oh-4+oh 1.962e+06 2.43 4.750e+03 !primary alkane rule Ax2 ic5h11oh+o<=>ic5h10oh-3+oh 3.830e+05 2.410 1.140e+03 !tertiary alkane rule ic5h11oh+o<=>ic5h10oh-2+oh 1.440e+05 2.610 3.029e+03 !butanol ic5h11oh+o<=>ic5h10oh-1+oh 1.45e+05 2.470 8.760e+02 !butanol ic5h11oh+o<=>ic5h11o+oh 1.460e-03 4.730 1.727e+03 !butanol !******* o2 ******** ic5h11oh+o2 <=> ho2+ic5h10oh-4 6.000e+13 0.00 5.280e+04 !primary alkane rule Ax2 ic5h11oh+o2 <=> ho2+ic5h10oh-3 1.000e+13 0.00 4.820e+04 !tertiary alkane rule ic5h11oh+o2 <=> ho2+ic5h10oh-2 2.000e+13 0.000 4.980e+04 !butanol ic5h11oh+o2 <=> ho2+ic5h10oh-1 2.000e+13 0.000 4.680e+04 !butanol ic5h11oh+o2 <=> ho2+ic5h11o 1.000e+13 0.000 5.634e+04 !butanol !******* ho2 ******** ic5h11oh+ho2<=>ic5h10oh-4+h2o2 4.080e+01 3.590 1.716e+04 !primary alkane rule Ax2 ic5h11oh+ho2<=>ic5h10oh-3+h2o2 6.900e-05 4.760 8.850e+03 !butanol gamma, -3kcal Ea for BDE and A/2 ic5h11oh+ho2<=>ic5h10oh-2+h2o2 7.510e-03 4.520 1.471e+04 !butanol ic5h11oh+ho2<=>ic5h10oh-1+h2o2 3.50e-05 5.260 8.268e+03 !butanol ic5h11oh+ho2<=>ic5h11o+h2o2 6.470e-07 5.300 1.053e+04 !butanol !******* ch3 ******* ic5h11oh+ch3<=>ic5h10oh-4+ch4 9.060e-01 3.650 7.154e+03 !primary alkane rule Ax2 ic5h11oh+ch3<=>ic5h10oh-3+ch4 6.010e-10 6.360 8.930e+02 !tertiary alkane rule ic5h11oh+ch3<=>ic5h10oh-2+ch4 8.020e+00 3.230 6.461e+03 !butanol ic5h11oh+ch3<=>ic5h10oh-1+ch4 1.993e+01 3.370 7.634e+03 !butanol ic5h11oh+ch3<=>ic5h11o+ch4 1.020e+00 3.570 8.221e+03 !butanol !******* hco *********** ic5h11oh+hco<=>ic5h10oh-4+ch2o 2.040e+05 2.500 1.844e+04 !butanol Ax2 ic5h11oh+hco<=>ic5h10oh-3+ch2o 5.450e+06 1.900 1.701e+04 !butanol gamma a/2 ic5h11oh+hco<=>ic5h10oh-2+ch2o 5.160e+05 2.250 1.676e+04 !butanol ic5h11oh+hco<=>ic5h10oh-1+ch2o 1.000e+07 1.900 1.700e+04 !butanol ic5h11oh+hco<=>ic5h11o+ch2o 3.400e+04 2.500 1.350e+04 !butanol !********* ch2oh ******** ic5h11oh+ch2oh<=>ic5h10oh-4+ch3oh 2.020e+02 2.950 1.397e+04 !butanol Ax2 ic5h11oh+ch2oh<=>ic5h10oh-3+ch3oh 3.010e+01 2.950 1.198e+04 !butanol gamma a/2 ic5h11oh+ch2oh<=>ic5h10oh-2+ch3oh 1.530e+01 3.110 1.221e+04 !butanol ic5h11oh+ch2oh<=>ic5h10oh-1+ch3oh 6.000e+01 2.950 1.200e+04 !butanol ic5h11oh+ch2oh<=>ic5h11o+ch3oh 1.200e+02 2.760 1.080e+04 !butanol !******** ch3o ********** ic5h11oh+ch3o<=>ic5h10oh-4+ch3oh 3.000e+11 0.000 7.000e+03 !primary alkane rule Ax2 ic5h11oh+ch3o<=>ic5h10oh-3+ch3oh 1.900e+10 0.000 2.800e+03 !tertiary alkane rule ic5h11oh+ch3o<=>ic5h10oh-2+ch3oh 3.020e+10 0.180 4.703e+03 !butanol ic5h11oh+ch3o<=>ic5h10oh-1+ch3oh 1.500e+11 0.000 4.500e+03 !butanol ic5h11oh+ch3o<=>ic5h11o+ch3oh 2.300e+10 0.000 2.900e+03 !butanol !******* ch3o2 ******** !******** c2h5 ******** ic5h11oh+c2h5<=>ic5h10oh-4+c2h6 1.580e+11 0.000 1.230e+04 !primary alkane rule Ax2 ic5h11oh+c2h5<=>ic5h10oh-3+c2h6 1.000e+11 0.00 7.900e+03 !tertiary alkane rule ic5h11oh+c2h5<=>ic5h10oh-2+c2h6 5.010e+10 0.00 1.040e+04 !butanol ic5h11oh+c2h5<=>ic5h10oh-1+c2h6 2.010e+11 0.00 7.900e+03 !butanol ic5h11oh+c2h5<=>ic5h11o+c2h6 1.670e10 0.00 1.340e+04 !butanol ! !********************** isomerization reactions ********************************************************** ! ic5h11o<=>ic5h10oh-3 2.66e-10 6.204 6.710e+03 !5m, t, butanol sec a/2, ea -3 kcal ic5h11o<=>ic5h10oh-4 2.64e-01 3.632 2.689e+03 !6m, p, from butanol ax2 ! ic5h10oh-4<=>ic5h10oh-1 3.30e-19 8.638 5.268e+03 !5m, butanol ! ! ! !************************ beta scission rxns **************************************************************** ! ! ! c3h6+pc2h4oh<=>ic5h10oh-4 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 ch3+c4h7oh1-4<=>ic5h10oh-4 1.89e+03 2.67 6.850e+03 !ref henry ch3 addition to c3h6 to produce ic4h9 h+ic5h9oh1-3<=>ic5h10oh-4 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7 ! ic4h8+ch2oh<=>ic5h10oh-3 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 h+ic5h9oh1-3<=>ic5h10oh-3 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7 h+ic5h9oh1-2<=>ic5h10oh-3 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7/ ! cc5h10+oh<=>ic5h10oh-2 9.93e+11 0.00 -9.60e+02 !ref black oh addition to 1c4h8 c4h7oh2-1+ch3<=>ic5h10oh-2 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 h+ic5h9oh1-2<=>ic5h10oh-2 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7/ h+ic5h9oh1-1<=>ic5h10oh-2 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7/ ! c2h3oh+ic3h7<=>ic5h10oh-1 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 ic4h9cho+h<=>ic5h10oh-1 8.00e+12 0.00 9.500e+03 !!ref:analogy with ch3choh --> ch3cho + h. natarajan & bhaskaran symp. intl. shock 130.400 3.543e+04 ic5h9oh1-1+h<=>ic5h10oh-1 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ! h+ic4h9cho<=>ic5h11o 1.000e+12 0.00 5.860e+03 ic4h9+ch2o<=>ic5h11o 5.000e+10 0.00 3.457e+03 ! ! !********************* iso-pentenol chemistry *********************************************** ! ! !*** class 5 h-abstraction from enols*** ! allylic h-abstraction dominant, taken from pentene ! ic5h9oh1-3+h<=>ic5h8oh32+h2 3.376e+05 2.360 2.070e+02 ic5h9oh1-3+o<=>ic5h8oh32+oh 9.900e+05 2.430 1.210e+03 ic5h9oh1-3+oh<=>ic5h8oh32+h2o 2.764e+04 2.640 -1.919e+03 ic5h9oh1-3+ch3<=>ic5h8oh32+ch4 3.690e+00 3.310 4.002e+03 ic5h9oh1-3+ho2<=>ic5h8oh32+h2o2 4.820e+03 2.550 1.053e+04 ic5h9oh1-3+ch3o<=>ic5h8oh32+ch3oh 4.000e+01 2.900 8.609e+03 ic5h9oh1-3+o2<=>ic5h8oh32+ho2 6.000e+12 0.000 3.719e+04 ! ic5h9oh1-2+h<=>ic5h8oh32+h2 1.730e+05 2.500 2.492e+03 ic5h9oh1-2+o<=>ic5h8oh32+oh 5.240e+11 0.700 5.884e+03 ic5h9oh1-2+oh<=>ic5h8oh32+h2o 3.120e+06 2.000 -2.980e+02 ic5h9oh1-2+ch3<=>ic5h8oh32+ch4 3.690e+00 3.310 4.002e+03 ic5h9oh1-2+ho2<=>ic5h8oh32+h2o2 2.700e+04 2.500 1.234e+04 ic5h9oh1-2+ch3o<=>ic5h8oh32+ch3oh 4.000e+01 2.900 8.609e+03 ic5h9oh1-2+o2<=>ic5h8oh32+ho2 6.000e+12 0.000 3.719e+04 ! ic5h9oh1-1+h<=>ic5h8oh32+h2 1.730e+05 2.500 2.492e+03 ic5h9oh1-1+o<=>ic5h8oh32+oh 5.240e+11 0.700 5.884e+03 ic5h9oh1-1+oh<=>ic5h8oh32+h2o 3.120e+06 2.000 -2.980e+02 ic5h9oh1-1+ch3<=>ic5h8oh32+ch4 3.690e+00 3.310 4.002e+03 ic5h9oh1-1+ho2<=>ic5h8oh32+h2o2 2.700e+04 2.500 1.234e+04 ic5h9oh1-1+ch3o<=>ic5h8oh32+ch3oh 4.000e+01 2.900 8.609e+03 ic5h9oh1-1+o2<=>ic5h8oh32+ho2 6.000e+12 0.000 3.719e+04 ! ! !*** class 6 keto-enol isomerizations *** ic5h9oh1-1+ho2<=>ic4h9cho+ho2 1.490e+05 1.67 6.810e+03 ! ! formic acid catalyzed keto-enol isomerization ic5h9oh1-1+ hocho<=>ic4h9cho+hocho 2.81e-02 3.286 -4509 rev / 7.04e+04 1.209 556 / ! ! h-catalyzed keto-enol isomerization include rmg rates for low p flame simulations !ic5h9oh1-1+h(+m)=ic4h9cho+h(+m) 1.0e0 0.0 0.0 ! !tcheb / 290.0 3000.0 / pcheb / 0.009869232667160128 98.69232667160128 / !cheb / 5 3 / !cheb / 1.1686000e+01 -8.9255000e-01 -1.8968000e-01 / !cheb / 1.0258000e+00 8.8111000e-01 1.1329000e-01 / !cheb / -1.0827000e-01 1.5423000e-01 1.0637000e-01 / !cheb / -1.1460000e-01 -6.6920000e-02 1.3608000e-02 / !cheb / -4.7884000e-02 -6.4850000e-02 -2.4835000e-02 / ! ! tautomerization of pentenol to iso-pentanal ! ic5h9oh1-1<=>ic4h9cho 8.59e+11 0.318 5.59e+04 ! !**** class 7 o2 and h addition to butenols****** ! ic5h9oh1-1+h<=>cc5h10+oh 6.26e+13 0.00 4.500e+03 ic5h9oh1-1+h<=>c2h3oh+ic3h7 6.26e+13 0.00 4.500e+03 ! ic5h9oh1-2+h<=>cc5h10+oh 6.26e+13 0.00 4.500e+03 ic5h9oh1-2+h<=>ic4h8+ch2oh 6.26e+13 0.00 4.500e+03 ! ic5h9oh1-3+h<=>c3h6+pc2h4oh 6.26e+13 0.00 4.500e+03 ic5h9oh1-3+h<=>ic4h8+ch2oh 6.26e+13 0.00 4.500e+03 ! ! !**** class 8 beta-scission of pentenol radicals ****** ! ic5h8oh32<=>c5h81-3+oh 7.035e+16 -1.012 3.607e+04 !butenol c4h6oh1-32<=>c4h6+oh ic5h8oh32<=>c4h5oh-13+ch3 7.554e+14 -0.520 3.852e+04 !c5h91-3<=>c4h6+ch3 ! ! ! *** class 9 decomposition of enols *** ! ic5h9oh1-3<=>ic5h9+oh 2.367e+20 -1.189 9.434e+04 !butenol c4h7oh1-4<=>c4h71-4+oh ic5h9oh1-2<=>ic5h9+oh 2.367e+20 -1.189 9.434e+04 !butenol c4h7oh2-1<=>c4h71-3+oh ic5h9oh1-1<=>ic5h9+oh 5.887e+19 -0.956 9.595e+04 !butenol c4h7oh1-1<=>c4h71-1+oh ! ic5h9oh1-1<=>ic3h7+ch2cho 2.214e+22 -1.576 9.752e+04 !butenol c4h7oh1-1<=>c2h5+ch2cho ic5h9oh1-2<=>ic4h7+ch2oh 6.644e+19 -1.132 7.459e+04 !butenol c4h7oh2-1<=>c3h5-a+ch2oh ic5h9oh1-3<=>c3h5-t+pc2h4oh 6.644e+19 -1.132 7.459e+04 ! butenol c4h7oh1-4<=>c2h3+pc2h4oh pentane c5h10-1<=> ?? not in the model ! ! class 10 1-hydroxypentyl + o2 reactions to be included in high t mech, treat as reversible !ic5h10oh-1+o2<=>ic4h9cho+ho2 3.780e+20 -2.429 3090. !mani added da silva ch3choh+o2<=>ch3cho+ho2 ! PLOG / 0.001 1.315e+18 -1.637 838. / !afactor *2.5 ! PLOG / 0.01 1.315e+18 -1.637 838. / !afactor *2.5 ! PLOG / 0.1 1.315e+18 -1.637 838. / !afactor *2.5 ! PLOG / 1.0 1.315e+18 -1.638 839. / !afactor *2.5 ! PLOG / 10.0 3.850e+18 -1.771 1120. / !afactor *2.5 ! PLOG / 100.0 1.512e+20 -2.429 3090. / !afactor /2.5 ! !class 30 miscellaneous reactions ! !iso-pentanal ! ic4h9cho+o2<=>ic4h9co+ho2 1.200e+05 2.50 3.756e+04 ic4h9cho+oh<=>ic4h9co+h2o 2.000e+06 1.80 -1.300e+03 ic4h9cho+h<=>ic4h9co+h2 4.140e+09 1.12 2.320e+03 ic4h9cho+o<=>ic4h9co+oh 5.940e+12 0.00 1.868e+03 ic4h9cho+ho2<=>ic4h9co+h2o2 4.090e+04 2.50 1.020e+04 ic4h9cho+ch3<=>ic4h9co+ch4 2.890e-03 4.62 3.210e+03 ic4h9cho+ch3o<=>ic4h9co+ch3oh 1.000e+12 0.00 3.300e+03 ! ic4h9cho+oh<=>ic4h8cho-1+h2o 5.270e+09 0.97 1.586e+03 ic4h9cho+oh<=>ic4h8cho-2+h2o 4.670e+07 1.61 -3.500e+01 ic4h9cho+oh<=>ic4h8cho-3+h2o 4.670e+07 1.61 -3.500e+01 ! ic4h9cho+ho2<=>ic4h8cho-1+h2o2 2.379e+04 2.55 1.649e+04 ic4h9cho+ho2<=>ic4h8cho-2+h2o2 9.640e+03 2.60 1.391e+04 ic4h9cho+ho2<=>ic4h8cho-3+h2o2 9.640e+03 2.60 1.391e+04 ! ic4h9co<=>pc4h9+co 1.000e+11 0.00 9.600e+03 ! ch3+sc3h5cho<=>ic4h8cho-1 1.230e+11 0.00 7.800e+03 ic4h8+hco<=>ic4h8cho-2 1.000e+11 0.00 6.000e+03 c3h6+ch2cho<=>ic4h8cho-3 1.000e+11 0.00 6.000e+03 ch3+ac3h5cho<=>ic4h8cho-3 1.000e+11 0.00 6.000e+03 ! ac3h5cho<=>c3h5-a+hco 1.813e+19 -1.08 6.848e+04 rev/ 1.000e+13 0.00 0.000e+00 / ac3h5cho+oh<=>ac3h5co+h2o 2.690e+10 0.76 -3.400e+02 rev/ 1.741e+10 0.76 3.120e+04 / ac3h5cho+oh<=>c2h3chcho+h2o 3.120e+06 2.00 -2.980e+02 rev/ 1.246e+08 1.79 3.493e+04 / ac3h5cho+ho2<=>ac3h5co+h2o2 3.000e+12 0.00 1.192e+04 rev/ 1.152e+13 -0.33 1.199e+04 / ac3h5cho+ho2<=>c2h3chcho+h2o2 9.630e+03 2.60 1.391e+04 rev/ 2.283e+06 2.06 1.767e+04 / ac3h5co<=>c3h5-a+co 6.199e+15 -1.09 -3.300e+02 rev/ 1.500e+11 0.00 4.810e+03 / c2h3chcho+ho2=>c2h3cho+hco+oh 8.910e+12 0.00 0.000e+00 ! wjp: reverse rate above collisonal. make reaction one way. reaction occurs in 2 steps ! !! c5 submechanisms cc5h10 + oh = ic5h9+h2o 1.000e+12 0.00 1.230e+03 rev / 5.000e+12 0.00 2.650e+04 / cc5h10+h = ic5h9+h2 1.000e+12 0.00 3.800e+03 rev / 1.000e+12 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 / cc5h10+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 / cc5h10 = ch3+c4h72-2 1.000e+16 0.00 7.100e+04 rev/ 1.000e+13 0.00 0.000e+00 / ! 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 / ! ! 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 / END