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merged_PODNn_WDF.dat
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merged_PODNn_WDF.dat
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!Development of Surrogate Model for Oxygenated Wide-Distillation Fuel with Polyoxymethylene Dimethyl Ether
!A Chemical Kinetic Mechanism for the Low- and Intermediate-temperature Combustion of Polyoxymethylene Dimethyl Ether 3 (PODE3)
!
!history
!thermochemical data from DME in Burke 2014 DME paper (10.1016/j.combustflame.2014.08.014) and quantum chemistry calculation for DMM1-3 with CBS-QB3
!eliminate numerical instability in thermodynamics by refitting with THERM
thermo
300.000 1000.000 5000.000
!-------------------------------------------------------------------------------!
! c0~c4 from aramcomech1.3)w.k. metcalfe, s.m. burke, s.s. ahmed, h.j. curran, int. j. chem. kinet. 45 (2013) 638-675.
!-------------------------------------------------------------------------------!
! reduced
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1.12222277E1 1.36444398E-2 -4.51406709E-6 7.10523275E-10-4.22690392E-14 2
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1.07477493E-8-1.74895773E-12 -1.40764487E4 2.22475799E1 4
c3ket12 -thermh 6o 3c 3 G 300.0 5000.0 1388.0 1
1.70756225E1 1.31013491E-2 -4.61949408E-6 7.31991329E-10-4.30788679E-14 2
-4.17008637E4 -5.95778952E1 1.10507238E0 5.27396706E-2 -4.31805774E-5 3
1.81618292E-8-3.10535568E-12 -3.63627536E4 2.54111636E1 4
ic4h9o a08-04h 9o 1c 4 G 200.0 6000.0 1000.0 1
1.16309708E1 2.47981574E-2 -9.01550536E-6 1.4671472E-9-8.83214518E-14 2
-1.37854612E4 -3.81956151E1 3.80297372E0 1.56874209E-2 6.81105412E-5 3
-9.83346774E-8 3.95261902E-11 -1.00832243E4 9.78963305E0 4
c3h6oh-2 -thermh 7o 1c 3 G 300.0 5000.0 1530.0 1
1.0861225E1 1.4994444E-2 -4.99956622E-6 7.63352693E-10-4.37872385E-14 2
-1.17006131E4 -2.85286286E1 1.38218609E0 3.22641651E-2 -1.39820294E-5 3
9.59442093E-10 5.73234299E-13 -7.99050293E3 2.39928393E1 4
ar 120186ar 1 G 300.0 5000.0 1000.0 1
2.5E0 0.0E0 0.0E0 0.0E0 0.0E0 2
-7.45375E2 4.366001E0 2.5E0 0.0E0 0.0E0 3
0.0E0 0.0E0 -7.45375E2 4.366001E0 4
ehn 4/22/ 5 thermc 8h 17o 3n 1g 300.000 5000.000 1397.000 91
3.36963137e+01 3.93275630e-02-1.34805261e-05 2.09599948e-09-1.21733104e-13 2
-5.16396744e+04-1.42634785e+02-2.37780067e+00 1.28425885e-01-9.92629118e-05 3
4.02620702e-08-6.69555938e-12-3.95735466e+04 4.94276676e+01 4
hono 31787h 1n 1o 2 g 0300.00 5000.00 1000.00 1
0.05486893e+02 0.04218065e-01-0.01649143e-04 0.02971877e-08-0.02021148e-12 2
-0.01126865e+06-0.02997002e+02 0.02290413e+02 0.01409922e+00-0.01367872e-03 3
0.07498780e-07-0.01876905e-10-0.01043195e+06 0.01328077e+03 4
hno2 103190h 1n 1o 2 g 0300.00 4000.00 1500.00 1
0.06479630e+02 0.01995274e-01-0.01740387e-05-0.09695872e-09 0.01701480e-12 2
-0.09999271e+05-0.01067286e+03 0.01934838e+02 0.01010036e+00-0.04964616e-04 3
0.08701120e-08-0.02324135e-13-0.08105484e+05 0.01473250e+03 4
hono2 103190h 1n 1o 3 g 0300.00 4000.00 1500.00 1
0.09756148e+02 0.01900948e-01-0.03240020e-05-0.03976639e-09 0.01100334e-12 2
-0.01942244e+06-0.02690023e+03 0.07877668e+01 0.02382329e+00-0.02205964e-03 3
0.01034048e-06-0.01972857e-10-0.01630442e+06 0.02108964e+03 4
ch3ono2 103190c 1h 3n 1o 3g 0300.00 4000.00 1500.00 1
0.01436189e+03 0.04112243e-01-0.05113052e-05-0.01496436e-08 0.03012156e-12 2
-0.01972440e+06-0.05131842e+03 0.07803354e+01 0.03454204e+00-0.02822328e-03 3
0.01232324e-06-0.02302164e-10-0.01465346e+06 0.02245752e+03 4
ch3ono 103190c 1h 3n 1o 2g 0300.00 4000.00 1500.00 1
0.01136129e+03 0.04159349e-01-0.04145670e-05-0.01695140e-08 0.03028732e-12 2
-0.01281482e+06-0.03545435e+03 0.01490345e+02 0.02645433e+00-0.02112332e-03 3
0.09414399e-07-0.01811205e-10-0.09125782e+05 0.01813766e+03 4
eho 4/22/ 5 thermc 8h 17o 1 0g 300.000 5000.000 1390.000 81
2.74811848e+01 3.75744020e-02-1.29161783e-05 2.01202962e-09-1.17007752e-13 2
-3.20795559e+04-1.15053437e+02-1.32517927e+00 1.02067227e-01-6.78362870e-05 3
2.32912073e-08-3.29828280e-12-2.17345686e+04 4.07501425e+01 4
ehoh 7/01/13 thermc 8h 18o 1 g 0300.00 5000.00 1000.00 1
1.74707124E+01 5.88174746E-02-2.79261557E-05 6.58328467E-09-6.13892642E-13 2
-5.32012241E+04-5.97521822E+01 2.14993120E+00 7.69172297E-02 3.56223718E-06 3
-5.51766041E-08 2.68761830E-11-4.74841423E+04 2.59501842E+01 4
ehoo 7/01/13 thermc 8h 17o 2 g 0300.00 5000.00 1000.00 1
1.83922194E+01 5.88174746E-02-2.79261557E-05 6.58328467E-09-6.13892642E-13 2
-2.70520897E+04-6.09563142E+01 2.76180177E+00 8.30506967E-02-1.15552613E-05 3
-4.32289934E-08 2.42219142E-11-2.15089805E+04 2.49912574E+01 4
eho2 7/01/13 thermc 8h 15o 2 g 300.000 5000.000 1000.000 1
1.47615826E+01 5.88174746E-02-2.79261557E-05 6.58328467E-09-6.13892642E-13 2
-4.99565388E+04-4.43032310E+01 1.42375348E+00 8.07548171E-02-1.02805938E-05 3
-4.42995941E-08 2.40222588E-11-4.56753962E+04 2.78730268E+01 4
ecooh 7/03/13 thermc 8h 16o 2 0g 300.000 5000.000 1000.000 1
1.66448810E+01 5.88174746E-02-2.79261557E-05 6.58328467E-09-6.13892642E-13 2
-7.69869883E+04-5.61840121E+01 6.90677043E-01 8.72825202E-02-1.80494517E-05 3
-3.88836903E-08 2.24638863E-11-7.18060091E+04 3.00065405E+01 4
echo 7/01/13 thermc 8h 16o 1 0g 300.000 5000.000 1000.000 1
1.41472446E+01 5.88174746E-02-2.79261557E-05 6.58328467E-09-6.13892642E-13 2
-4.38188239E+04-4.13698524E+01 3.21691544E+00 6.47846265E-02 2.14400603E-05 3
-7.04791917E-08 3.20438132E-11-3.95930170E+04 2.10069923E+01 4
ehooh 7/01/13 thermc 8h 18o 2 0g 300.000 5000.000 1000.00 1
2.08948914E+01 5.88174746E-02-2.79261557E-05 6.58328467E-09-6.13892642E-13 2
-4.63043328E+04-7.60984100E+01 2.79765494E+00 8.44485038E-02-8.08374803E-07 3
-5.97498619E-08 3.10649716E-11-3.98139396E+04 2.39142838E+01 4
hno h 1o 1n 1 g 300.0 5000.0 1364.0 1
4.0210407e0 2.53315889e-3 -8.74528443e-7 1.36586699e-10-7.95635346e-15 2
1.04692469e4 2.52220203e0 3.47906296e0 2.30702523e-3 9.45658257e-7 3
-1.34347932e-9 3.44493795e-13 1.08271384e4 5.99651372e0 4
cn -hbh92c 1n 1 g 200.0 6000.0 1000.0 1
3.7459805e0 4.3450775e-5 2.9705984e-7 -6.8651806e-11 4.4134173e-15 2
5.1536188e4 2.7867601e0 3.6129351e0 -9.5551327e-4 2.1442977e-6 3
-3.1516323e-10 -4.6430356e-13 5.170834e4 3.9804995e0 4
hcn gri-98h 1c 1n 1 g 200.0 6000.0 1000.0 1
3.8022392e0 3.1464228e-3 -1.0632185e-6 1.6619757e-10 -9.799757e-15 2
1.4407292e4 1.5754601e0 2.2589886e0 1.005117e-2 -1.3351763e-5 3
1.0092349e-8 -3.0089028e-12 1.4712633e4 8.9164419e0 4
hcnn sri-94h 1c 1n 2 g 300.0 5000.0 1000.0 1
5.8946362e0 3.9895959e-3 -1.598238e-6 2.9249395e-10 -2.0094686e-14 2
5.3452941e4 -5.1030502e0 2.5243194e0 1.5960619e-2 -1.8816354e-5 3
1.212554e-8 -3.2357378e-12 5.4261984e4 1.167587e1 4
hcno bdea94h 1o 1c 1n 1g 300.0 5000.0 1382.0 1
6.59860456e0 3.02778626e-3 -1.07704346e-6 1.71666528e-10-1.01439391e-14 2
1.79661339e4 -1.03306599e1 2.64727989e0 1.27505342e-2 -1.04794236e-5 3
4.41432836e-9-7.57521466e-13 1.92990252e4 1.07332972e1 4
hocn bdea94h 1o 1c 1n 1g 300.0 5000.0 1368.0 1
5.89784885e0 3.16789393e-3 -1.11801064e-6 1.77243144e-10-1.04339177e-14 2
-3.70653331e3 -6.18167825e0 3.78604952e0 6.88667922e-3 -3.21487864e-6 3
5.17195767e-10 1.19360788e-14 -2.826984e3 5.63292162e0 4
hnco bdea94h 1o 1c 1n 1g 300.0 5000.0 1478.0 1
6.22395134e0 3.17864004e-3 -1.09378755e-6 1.70735163e-10-9.95021955e-15 2
-1.66599344e4 -8.38224741e0 3.63096317e0 7.30282357e-3 -2.28050003e-6 3
-6.61271298e-10 3.62235752e-13 -1.55873636e4 6.19457727e0 4
c2h -81193h 1c 2 g 300.0 4000.0 1000.0 1
3.986367e0 3.143123e-3 -1.267243e-6 2.924363e-10 -2.71632e-14 2
6.655884e4 1.191063e0 2.737704e0 8.048446e-3 -9.24431e-6 3
6.525259e-9 -1.93958e-12 6.683813e4 7.30022e0 4
c3h2 102193h 2c 3 g 150.0 4000.0 1000.0 1
7.670981e0 2.748749e-3 -4.370943e-7 -6.455599e-11 1.663887e-14 2
6.259722e4 -1.23689e1 3.166714e0 2.482572e-2 -4.591637e-5 3
4.268019e-8 -1.482152e-11 6.350421e4 8.869446e0 4
c4h2 h 2c 4 0 0g 200.00 6000.00 1000.00 0 1
8.66700350e+00 6.71663710e-03-2.35449950e-06 3.73830790e-10-2.21189140e-14 2
4.98569330e+04-2.11142050e+01-3.95185080e-01 5.19558130e-02-9.17866160e-05 3
8.05239290e-08-2.69170880e-11 5.14517090e+04 2.09691010e+01 4
c4h3 h 3c 4 0 0g 298.15 6000.00 1000.00 0 1
8.47620790e+00 8.87823270e-03-3.03284120e-06 4.73583020e-10-2.77166270e-14 2
5.47565400e+04-1.71705510e+01 2.41732470e+00 2.41047820e-02-1.28134700e-05 3
-2.86062370e-09 3.91945270e-12 5.65064760e+04 1.44711070e+01 4
c4h4 1-butene-3 t06/04c 4h 4 0 0g 200.000 6000.000 1000. 1
7.98456038e+00 1.20558816e-02-4.23587475e-06 6.73646140e-10-3.99059864e-14 2
3.11993029e+04-1.67958975e+01 1.37368786e+00 2.88801256e-02-1.46863874e-05 3
-3.91045446e-09 4.78133572e-12 3.30633344e+04 1.75941274e+01 4
ic4h5 2-buyn-1yl t10/06c 4h 5 0 0g 200.000 6000.000 1000. 1
7.62618778e+00 1.47321922e-02-5.22511622e-06 8.36085367e-10-4.97358383e-14 2
3.33816425e+04-1.26664026e+01 4.41575788e+00 1.36823548e-02 1.76533170e-05 3
-3.06168262e-08 1.27850098e-11 3.47871254e+04 6.39669972e+00 4
c5h5 cy t12/89c 5h 5 0 0g 200.000 6000.000 1000. 1
0.10844072e+02 0.15392831e-01-0.55630422e-05 0.90189440e-09-0.54156619e-13 2
0.26950886e+05-0.35254983e+02-0.95902849e+00 0.31396777e-01 0.26724050e-04 3
-0.68942183e-07 0.33301983e-10 0.30779441e+05 0.29072780e+02 4
c6h5o phenoxy t05/02c 6.h 5.o 1. 0.g 200.000 6000.000 1000. 1
1.37221720e+01 1.74688771e-02-6.35504520e-06 1.03492308e-09-6.23410504e-14 2
2.87274751e+02-4.88181680e+01-4.66204455e-01 4.13443975e-02 1.32412991e-05 3
-5.72872769e-08 2.89763707e-11 4.77858391e+03 2.76990274e+01 4
A1 benzene g 6/01c 6h 6 0 0g 200.000 6000.000 1000. 1
1.10809576e+01 2.07176746e-02-7.52145991e-06 1.22320984e-09-7.36091279e-14 2
4.30641035e+03-4.00413310e+01 5.04818632e-01 1.85020642e-02 7.38345881e-05 3
-1.18135741e-07 5.07210429e-11 8.55247913e+03 2.16412893e+01 4
A1- phenyl rad t04/02c 6h 5 0 0g 200.000 6000.000 1000. 1
1.08444762e+01 1.73212473e-02-6.29233249e-06 1.02369961e-09-6.16216828e-14 2
3.55598475e+04-3.53735134e+01 2.10306633e-01 2.04745507e-02 5.89743006e-05 3
-1.01534255e-07 4.47105660e-11 3.95468722e+04 2.52910455e+01 4
A2 naphthalene t 7/98c 10h 8 0 0g 200.000 6000.000 1
1.86129884e+01 3.04494175e-02-1.11224825e-05 1.81615474e-09-1.09601281e-13 2
8.91578988e+03-8.00230396e+01-1.04919475e+00 4.62970781e-02 7.07591636e-05 3
-1.38408111e-07 6.20475407e-11 1.59848987e+04 3.02121626e+01 4
A2- naphtyl rad t 7/98c 10h 7 0 0g 200.000 6000.000 1
1.83535073e+01 2.77474314e-02-1.00885968e-05 1.64229575e-09-9.89002001e-14 2
3.89261241e+04-7.48978150e+01-1.89559772e+00 5.83077290e-02 2.79388931e-05 3
-9.14375172e-08 4.46422302e-11 4.55409775e+04 3.52453263e+01 4
A1c2h- c6h4cch h6w/94c 8h 5 0 0g 300.000 3000.000 1
1.23595010e+01 2.54533570e-02-1.06065540e-05 1.89146030e-09-1.06306220e-13 2
6.09304610e+04-4.09002080e+01-4.44958590e+00 7.69950670e-02-6.66170380e-05 3
2.50386820e-08-1.97566010e-12 6.52259260e+04 4.44279480e+01 4
A1c2h c6h5cch t12/06c 8.h 6. 0. 0.g 200.000 6000.000 1000. 1
1.63582907e+01 2.11974105e-02-7.65817215e-06 1.24134505e-09-7.45327960e-14 2
3.10375340e+04-6.22520227e+01-2.74707918e+00 7.78284438e-02-6.69709932e-05 3
2.37972496e-08-8.43279765e-13 3.61131008e+04 3.54221257e+01 4
A1c2h3 t12/94c 8h 8 0 0g 298.150 5000.000 1
0.16139277e+02 0.24210847e-01-0.72678359e-05 0.11392276e-08-0.72984881e-13 2
0.10249251e+05-0.61169437e+02-0.10717708e+02 0.12666725e+00-0.17762493e-03 3
0.14344049e-06-0.47616577e-10 0.16597133e+05 0.71526331e+02 4
A2r5 acenaphth t12/00c 12h 8 0 0g 300.000 5000.000 1
1.93183637e+01 3.90205238e-02-1.63352587e-05 3.10041991e-09-2.19199281e-13 2
2.15445149e+04-8.32372261e+01-2.81264181e+00 7.04681002e-02 3.15341955e-05 3
-1.05176189e-07 5.08713845e-11 2.88462829e+04 3.75755975e+01 4
A3 phenanthre t 1/94c 14h 10 0 0g 200.000 6000.000 1
0.26602474e+02 0.39769744e-01-0.14572026e-04 0.23843296e-08-0.14409548e-12 2
0.12132838e+05-0.12266672e+03-0.33646717e+01 0.85073271e-01 0.37531110e-04 3
-0.12664499e-06 0.61445705e-10 0.22019878e+05 0.40596218e+02 4
A3- 4-phenantr t11/07c 14h 9 0 0g 298.150 5000.000 1
2.68173412e+01 3.76935761e-02-1.45586251e-05 2.58486800e-09-1.73198001e-13 2
4.14405846e+04-1.21547559e+02-1.08929968e+01 1.41537035e-01-1.14205532e-04 3
3.57710437e-08 0.00000000e+00 5.21136455e+04 7.37137024e+01 4
A4 pyrene t10/96c 16h 10 0 0g 200.000 6000.000 1
0.29910014e+02 0.42668069e-01-0.15733834e-04 0.25851725e-08-0.15667980e-12 2
0.12786491e+05-0.14186953e+03-0.40420321e+01 0.91549657e-01 0.51443344e-04 3
-0.15276576e-06 0.73087530e-10 0.24094241e+05 0.43665312e+02 4
c(s) P 4/83c 1 0 0 0c 200.000 5000.000 1000.00 1
0.14556924E+01 0.17170638E-02-0.69758410E-06 0.13528316E-09-0.96764905E-14 2
-0.69512804E+03-0.85256842E+01-0.31087207E+00 0.44035369E-02 0.19039412E-05 3
-0.63854697E-08 0.29896425E-11-0.10865079E+03 0.11138295E+01 4
c7h8 -thermh 8c 7 G 300.0 5000.0 1389.0 1
1.63091542E1 2.25331612E-2 -7.84281827E-6 1.2320063E-9-7.20675043E-14 2
-2.75804095E3 -6.66759774E1 -4.08982289E0 6.86477374E-2 -4.74716566E-5 3
1.67001205E-8-2.39578007E-12 4.49937542E3 4.34582591E1 4
c6h5ch2 t08-90h 7c 7 G 200.0 6000.0 1000.0 1
1.404398E1 2.3493873E-2 -8.5375367E-6 1.3890841E-9 -8.361442E-14 2
1.8564203E4 -5.1665589E1 4.811154E-1 3.8512832E-2 3.2861492E-5 3
-7.6972721E-8 3.5423068E-11 2.3307027E4 2.354882E1 4
oc6h4ch3 h 7o 1c 7 G 300.0 5000.0 1000.0 1
6.326234E0 3.709207E-2 -1.373696E-5 2.328471E-9 -1.497018E-13 2
-1.566359E3 -4.686211E0 -4.039644E0 7.399095E-2 -5.159453E-5 3
1.203728E-8 1.432102E-12 2.257076E2 4.531693E1 4
hoc6h4ch3 h 8o 1c 7 G 300.0 5000.0 1000.0 1
3.936916E0 4.579922E-2 -1.891784E-5 3.462438E-9 -2.349817E-13 2
-1.822499E4 7.471809E0 -3.838604E0 7.712997E-2 -5.335511E-5 3
1.294898E-8 1.097663E-12 -1.727392E4 4.357574E1 4
oc6h4o -thermh 4o 2c 6 G 300.0 5000.0 1390.0 1
1.89272866E1 1.34964071E-2 -4.819662E-6 7.70239742E-10-4.56003968E-14 2
-2.39344268E4 -7.98144011E1 -3.40668328E0 6.96410107E-2 -5.94147062E-5 3
2.51063875E-8-4.21953602E-12 -1.66350329E4 3.86278633E1 4
hoc6h4ch2 h 7o 1c 7 G 300.0 5000.0 1000.0 1
6.8997E0 3.766405E-2 -1.42499E-5 2.451396E-9 -1.592153E-13 2
-1.043781E3 -7.966927E0 -4.153049E0 7.769988E-2 -5.830287E-5 3
1.786779E-8 -5.362997E-13 8.966967E2 4.532889E1 4
hoc6h4ch2oo -----sh 7o 3c 7 G 300.0 5000.0 1000.0 1
1.017175E1 3.946803E-2 -1.471264E-5 2.505E-9 -1.61537E-13 2
-1.302109E4 -1.931762E1 -4.803417E0 9.423754E-2 -7.679177E-5 3
2.641714E-8 -1.819431E-12 -1.03841E4 5.284096E1 4
rodc6jdo -hadadh 5o 2c 6 G 300.0 5000.0 1400.0 1
1.78077666E1 1.57342093E-2 -5.31173367E-6 8.17819899E-10-4.71852395E-14 2
-5.54991746E3 -6.95659926E1 3.3718347E-1 6.11551836E-2 -5.11124475E-5 3
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!
c10h22 4/24/ 7 thermc 10h 22 0 0g 300.000 5000.000 1391.000 91
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2.49834877e-08-3.23548038e-12-3.43021863e+04 4.42260140e+01 4
c10h21 4/24/ 7 thermc 10h 21 0 0g 300.000 5000.000 1385.000 91
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c10h21oo 6/26/ 7 thermc 10h 21o 2 0g 300.000 5000.000 1389.000 91
3.52386548e+01 4.75793514e-02-1.63731335e-05 2.55214038e-09-1.48474197e-13 2
-4.32282603e+04-1.50404303e+02 1.01431524e+00 1.24157438e-01-8.21448954e-05 3
2.85684148e-08-4.17000221e-12-3.08616979e+04 3.48377002e+01 4
c10h20ooh 6/26/ 7 thermc 10h 21o 2 0g 300.000 5000.000 1388.000 91
3.68332677e+01 4.53428413e-02-1.54184908e-05 2.38498991e-09-1.38036821e-13 2
-3.71990810e+04-1.56373019e+02 9.61894530e-01 1.24898703e-01-8.11308378e-05 3
2.63555947e-08-3.38606023e-12-2.43666092e+04 3.77015795e+01 4
ooc10h20ooh 7/6/7thermc 10h 21o 4 0g 300.000 5000.000 1388.000 91
4.26897857e+01 4.59447184e-02-1.59146224e-05 2.49205540e-09-1.45456593e-13 2
-5.85330678e+04-1.85554231e+02 2.65145491e+00 1.34665017e-01-8.94738939e-05 3
2.96279281e-08-3.90540332e-12-4.41599446e+04 3.11630265e+01 4
c10ket 6/28/ 7 c 10h 20o 3 0g 300.000 5000.000 1395.000 91
3.88320323e+01 4.46264561e-02-1.53792779e-05 2.39980861e-09-1.39724887e-13 2
-7.36287238e+04-1.67457676e+02-2.34342212e-01 1.38766838e-01-1.04003274e-04 3
4.11720893e-08-6.75354155e-12-6.02546784e+04 4.14912366e+01 4
c10h20 4/25/ 7 thermc 10h 20 0 0g 300.000 5000.000 1392.000 81
3.04028428e+01 4.44259204e-02-1.50962922e-05 2.33376420e-09-1.35006428e-13 2
-3.20390650e+04-1.30100915e+02-1.90493591e+00 1.15828091e-01-7.43158977e-05 3