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C12H26_Luo_s106r420.cti
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"""
LUO Z., SOM S., SARATHY S.M., PLOMER M., PITZ W.J., LONGMAN D.E., LU T.F.,
"DEVELOPMENT AND VALIDATION OF AN N-DODECANE SKELETAL MECHANISM FOR DIESEL SPRAY-COMBUSTION APPLICATIONS,"
COMBUST. THEORY MODEL., DOI: 10.1080/13647830.2013.872807, 2014.
"""
units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
ideal_gas(name='gas',
elements="C H N O Ar He",
species="""H H2 O O2
OH H2O N2 HO2
H2O2 CO CO2 CH2O
HCO CH3O CH4 CH3
C2H6 C2H5 C2H4 C2H3
C2H2 CH3CHO CH3CO CH2CHO
CH2CO HCCO C2H5O C2H3O1-2
CH3COCH2 C2H3CHO C2H3CO C2H5CHO
C3H8 NC3H7 C3H6 C3H5-A
C3H4-A C3H5O NC3H7O2 C4H10
C4H8-1 PC4H9 C4H71-3 C4H6
PC4H9O2 C4H7O C4H8OOH1-3 C4H8OOH1-3O2
NC4KET13 NC3H7CHO NC3H7CO C5H11-1
C6H13-1 C6H12-1 NC4H9CHO NC4H9CO
NC3H7COCH2 C7H15-1 C7H14-1 C7H15O2-1
C7H14OOH1-3 NC5H11CHO NC5H11CO NC4H9COCH2
C4H7OOH1-4 C4H7O1-4 C12H26 C12H25-2
C12H25-3 C12H25-5 C12H25-6 C9H19-1
C8H17-1 C12H24-5 C10H20-1 C9H18-1
C8H16-1 C12H25O2-2 C12H25O2-5 C12H25O2-6
C8H17O2-1 C12OOH2-4 C12OOH5-3 C12OOH5-7
C12OOH6-4 C12OOH2-4O2 C12OOH5-3O2 C12OOH5-7O2
C12OOH6-4O2 C12O2-4 C12O4-6 C12O5-7
C12KET2-4 C12KET5-3 C12KET5-7 C12KET6-4
C12KET6-8 C8H17COCH2 C7H15COCH2 C6H13COCH2
C5H11COCH2 NC8H17CHO NC6H13CHO NC8H17CO
C9H17 C8H15""",
reactions='all',
transport='Mix',
initial_state=state(temperature=300.0, pressure=OneAtm))
#-------------------------------------------------------------------------------
# Species data
#-------------------------------------------------------------------------------
species(name='H',
atoms='H:1',
thermo=(NASA([300.00, 1000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, 2.54716300E+04,
-4.60117600E-01]),
NASA([1000.00, 5000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, 2.54716300E+04,
-4.60117600E-01])),
transport=gas_transport(geom='atom',
diam=2.05,
well_depth=145.0),
note='120186')
species(name='H2',
atoms='H:2',
thermo=(NASA([300.00, 1000.00],
[ 3.29812400E+00, 8.24944200E-04, -8.14301500E-07,
-9.47543400E-11, 4.13487200E-13, -1.01252100E+03,
-3.29409400E+00]),
NASA([1000.00, 5000.00],
[ 2.99142300E+00, 7.00064400E-04, -5.63382900E-08,
-9.23157800E-12, 1.58275200E-15, -8.35034000E+02,
-1.35511000E+00])),
transport=gas_transport(geom='linear',
diam=2.92,
well_depth=38.0,
polar=0.79,
rot_relax=280.0),
note='121286')
species(name='O',
atoms='O:1',
thermo=(NASA([300.00, 1000.00],
[ 2.94642900E+00, -1.63816600E-03, 2.42103200E-06,
-1.60284300E-09, 3.89069600E-13, 2.91476400E+04,
2.96399500E+00]),
NASA([1000.00, 5000.00],
[ 2.54206000E+00, -2.75506200E-05, -3.10280300E-09,
4.55106700E-12, -4.36805200E-16, 2.92308000E+04,
4.92030800E+00])),
transport=gas_transport(geom='atom',
diam=2.75,
well_depth=80.0),
note='120186')
species(name='O2',
atoms='O:2',
thermo=(NASA([300.00, 1000.00],
[ 3.21293600E+00, 1.12748600E-03, -5.75615000E-07,
1.31387700E-09, -8.76855400E-13, -1.00524900E+03,
6.03473800E+00]),
NASA([1000.00, 5000.00],
[ 3.69757800E+00, 6.13519700E-04, -1.25884200E-07,
1.77528100E-11, -1.13643500E-15, -1.23393000E+03,
3.18916600E+00])),
transport=gas_transport(geom='linear',
diam=3.48,
well_depth=102.6,
polar=1.6,
rot_relax=3.8),
note='121386')
species(name='OH',
atoms='H:1 O:1',
thermo=(NASA([300.00, 1710.00],
[ 3.41896226E+00, 3.19255801E-04, -3.08292717E-07,
3.64407494E-10, -1.00195479E-13, 3.45264448E+03,
2.54433372E+00]),
NASA([1710.00, 5000.00],
[ 2.85376040E+00, 1.02994334E-03, -2.32666477E-07,
1.93750704E-11, -3.15759847E-16, 3.69949720E+03,
5.78756825E+00])),
transport=gas_transport(geom='linear',
diam=2.75,
well_depth=80.0),
note='7/13/0RUCIC')
species(name='H2O',
atoms='H:2 O:1',
thermo=(NASA([300.00, 1000.00],
[ 3.38684200E+00, 3.47498200E-03, -6.35469600E-06,
6.96858100E-09, -2.50658800E-12, -3.02081100E+04,
2.59023300E+00]),
NASA([1000.00, 5000.00],
[ 2.67214600E+00, 3.05629300E-03, -8.73026000E-07,
1.20099600E-10, -6.39161800E-15, -2.98992100E+04,
6.86281700E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.215,
well_depth=506.0,
dipole=1.844,
rot_relax=4.0),
note='20387')
species(name='N2',
atoms='N:2',
thermo=(NASA([300.00, 1000.00],
[ 3.29867700E+00, 1.40824000E-03, -3.96322200E-06,
5.64151500E-09, -2.44485500E-12, -1.02090000E+03,
3.95037200E+00]),
NASA([1000.00, 5000.00],
[ 2.92664000E+00, 1.48797700E-03, -5.68476100E-07,
1.00970400E-10, -6.75335100E-15, -9.22797700E+02,
5.98052800E+00])),
transport=gas_transport(geom='linear',
diam=3.738,
well_depth=82.0,
polar=1.76,
rot_relax=4.0),
note='121286')
species(name='HO2',
atoms='H:1 O:2',
thermo=(NASA([200.00, 1000.00],
[ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05,
-2.42763894E-08, 9.29225124E-12, 2.94808040E+02,
3.71666245E+00]),
NASA([1000.00, 3500.00],
[ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07,
1.14246370E-10, -1.07908535E-14, 1.11856713E+02,
3.78510215E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.458,
well_depth=107.4,
rot_relax=1.0),
note='L5/89')
species(name='H2O2',
atoms='H:2 O:2',
thermo=(NASA([300.00, 1000.00],
[ 3.38875400E+00, 6.56922600E-03, -1.48501300E-07,
-4.62580600E-09, 2.47151500E-12, -1.76631500E+04,
6.78536300E+00]),
NASA([1000.00, 5000.00],
[ 4.57316700E+00, 4.33613600E-03, -1.47468900E-06,
2.34890400E-10, -1.43165400E-14, -1.80069600E+04,
5.01137000E-01])),
transport=gas_transport(geom='nonlinear',
diam=3.458,
well_depth=107.4,
rot_relax=3.8),
note='120186')
species(name='CO',
atoms='C:1 O:1',
thermo=(NASA([300.00, 1000.00],
[ 3.26245200E+00, 1.51194100E-03, -3.88175500E-06,
5.58194400E-09, -2.47495100E-12, -1.43105400E+04,
4.84889700E+00]),
NASA([1000.00, 5000.00],
[ 3.02507800E+00, 1.44268900E-03, -5.63082800E-07,
1.01858100E-10, -6.91095200E-15, -1.42683500E+04,
6.10821800E+00])),
transport=gas_transport(geom='linear',
diam=3.698,
well_depth=104.5,
polar=1.95,
rot_relax=1.8),
note='121286')
species(name='CO2',
atoms='C:1 O:2',
thermo=(NASA([300.00, 1000.00],
[ 2.27572500E+00, 9.92207200E-03, -1.04091100E-05,
6.86668700E-09, -2.11728000E-12, -4.83731400E+04,
1.01884900E+01]),
NASA([1000.00, 5000.00],
[ 4.45362300E+00, 3.14016900E-03, -1.27841100E-06,
2.39399700E-10, -1.66903300E-14, -4.89669600E+04,
-9.55395900E-01])),
transport=gas_transport(geom='linear',
diam=3.943,
well_depth=200.9,
polar=2.65,
rot_relax=2.1),
note='121286')
species(name='CH2O',
atoms='C:1 H:2 O:1',
thermo=(NASA([300.00, 1000.00],
[ 1.65273100E+00, 1.26314400E-02, -1.88816800E-05,
2.05003100E-08, -8.41323700E-12, -1.48654000E+04,
1.37848200E+01]),
NASA([1000.00, 5000.00],
[ 2.99560600E+00, 6.68132100E-03, -2.62895500E-06,
4.73715300E-10, -3.21251700E-14, -1.53203700E+04,
6.91257200E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.59,
well_depth=498.0,
rot_relax=2.0),
note='121286')
species(name='HCO',
atoms='C:1 H:1 O:1',
thermo=(NASA([300.00, 1000.00],
[ 2.89833000E+00, 6.19914700E-03, -9.62308400E-06,
1.08982500E-08, -4.57488500E-12, 4.15992200E+03,
8.98361400E+00]),
NASA([1000.00, 5000.00],
[ 3.55727100E+00, 3.34557300E-03, -1.33500600E-06,
2.47057300E-10, -1.71385100E-14, 3.91632400E+03,
5.55229900E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.59,
well_depth=498.0),
note='121286')
species(name='CH3O',
atoms='C:1 H:3 O:1',
thermo=(NASA([300.00, 1000.00],
[ 2.10620400E+00, 7.21659500E-03, 5.33847200E-06,
-7.37763600E-09, 2.07561100E-12, 9.78601100E+02,
1.31521800E+01]),
NASA([1000.00, 3000.00],
[ 3.77080000E+00, 7.87149700E-03, -2.65638400E-06,
3.94443100E-10, -2.11261600E-14, 1.27832500E+02,
2.92957500E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.69,
well_depth=417.0,
dipole=1.7,
rot_relax=2.0),
note='121686')
species(name='CH4',
atoms='C:1 H:4',
thermo=(NASA([300.00, 1000.00],
[ 7.78741500E-01, 1.74766800E-02, -2.78340900E-05,
3.04970800E-08, -1.22393100E-11, -9.82522900E+03,
1.37221900E+01]),
NASA([1000.00, 5000.00],
[ 1.68347900E+00, 1.02372400E-02, -3.87512900E-06,
6.78558500E-10, -4.50342300E-14, -1.00807900E+04,
9.62339500E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.79,
well_depth=142.1,
polar=2.6,
rot_relax=13.0),
note='121286')
species(name='CH3',
atoms='C:1 H:3',
thermo=(NASA([300.00, 1000.00],
[ 2.43044300E+00, 1.11241000E-02, -1.68022000E-05,
1.62182900E-08, -5.86495300E-12, 1.64237800E+04,
6.78979400E+00]),
NASA([1000.00, 5000.00],
[ 2.84405200E+00, 6.13797400E-03, -2.23034500E-06,
3.78516100E-10, -2.45215900E-14, 1.64378100E+04,
5.45269700E+00])),
transport=gas_transport(geom='linear',
diam=3.8,
well_depth=144.0),
note='121286')
species(name='C2H6',
atoms='C:2 H:6',
thermo=(NASA([300.00, 1384.00],
[-2.52854344E-02, 2.40764754E-02, -1.11893472E-05,
2.08340901E-09, -5.29868616E-14, -1.12345534E+04,
2.11648750E+01]),
NASA([1384.00, 5000.00],
[ 6.10683385E+00, 1.29236361E-02, -4.42527196E-06,
6.87391726E-10, -3.98901732E-14, -1.37500014E+04,
-1.30081250E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.407,
well_depth=227.9,
rot_relax=1.5),
note='1/14/95THERM')
species(name='C2H5',
atoms='C:2 H:5',
thermo=(NASA([300.00, 1394.00],
[ 7.21130761E-02, 2.32221131E-02, -1.45619117E-05,
5.04902267E-09, -7.68385313E-13, 1.34589464E+04,
2.29575692E+01]),
NASA([1394.00, 5000.00],
[ 5.76650825E+00, 1.06020320E-02, -3.60972785E-06,
5.58491264E-10, -3.23178241E-14, 1.13578263E+04,
-7.95853559E+00])),
transport=gas_transport(geom='linear',
diam=4.155,
well_depth=225.6,
rot_relax=1.5),
note='1/14/95THERM')
species(name='C2H4',
atoms='C:2 H:4',
thermo=(NASA([300.00, 1000.00],
[-8.61488000E-01, 2.79616300E-02, -3.38867700E-05,
2.78515200E-08, -9.73787900E-12, 5.57304600E+03,
2.42114900E+01]),
NASA([1000.00, 5000.00],
[ 3.52841900E+00, 1.14851800E-02, -4.41838500E-06,
7.84460100E-10, -5.26684800E-14, 4.42828900E+03,
2.23038900E+00])),
transport=gas_transport(geom='linear',
diam=4.155,
well_depth=225.6,
rot_relax=1.5),
note='121286')
species(name='C2H3',
atoms='C:2 H:3',
thermo=(NASA([300.00, 1000.00],
[ 2.45927600E+00, 7.37147600E-03, 2.10987300E-06,
-1.32164200E-09, -1.18478400E-12, 3.33522500E+04,
1.15562000E+01]),
NASA([1000.00, 5000.00],
[ 5.93346800E+00, 4.01774600E-03, -3.96674000E-07,
-1.44126700E-10, 2.37864400E-14, 3.18543500E+04,
-8.53031300E+00])),
transport=gas_transport(geom='linear',
diam=4.078,
well_depth=221.4,
rot_relax=2.5),
note='12787')
species(name='C2H2',
atoms='C:2 H:2',
thermo=(NASA([300.00, 1000.00],
[ 2.01356200E+00, 1.51904500E-02, -1.61631900E-05,
9.07899200E-09, -1.91274600E-12, 2.61244400E+04,
8.80537800E+00]),
NASA([1000.00, 5000.00],
[ 4.43677000E+00, 5.37603900E-03, -1.91281700E-06,
3.28637900E-10, -2.15671000E-14, 2.56676600E+04,
-2.80033800E+00])),
transport=gas_transport(geom='linear',
diam=4.078,
well_depth=221.4,
rot_relax=2.5),
note='121386')
species(name='CH3CHO',
atoms='C:2 H:4 O:1',
thermo=(NASA([300.00, 1000.00],
[ 2.50569500E+00, 1.33699100E-02, 4.67195300E-06,
-1.12814000E-08, 4.26356600E-12, -2.12458900E+04,
1.33508900E+01]),
NASA([1000.00, 5000.00],
[ 5.86865000E+00, 1.07942400E-02, -3.64553000E-06,
5.41291200E-10, -2.89684400E-14, -2.26456900E+04,
-6.01294600E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.97,
well_depth=436.0,
rot_relax=2.0),
note='120186')
species(name='CH3CO',
atoms='C:2 H:3 O:1',
thermo=(NASA([300.00, 1000.00],
[ 3.12527800E+00, 9.77822000E-03, 4.52144800E-06,
-9.00946200E-09, 3.19371800E-12, -4.10850800E+03,
1.12288500E+01]),
NASA([1000.00, 5000.00],
[ 5.61227900E+00, 8.44988600E-03, -2.85414700E-06,
4.23837600E-10, -2.26840400E-14, -5.18786300E+03,
-3.27494900E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.97,
well_depth=436.0,
rot_relax=2.0),
note='120186')
species(name='CH2CHO',
atoms='C:2 H:3 O:1',
thermo=(NASA([300.00, 1000.00],
[ 3.40906200E+00, 1.07385700E-02, 1.89149200E-06,
-7.15858300E-09, 2.86738500E-12, 1.52147700E+03,
9.55829000E+00]),
NASA([1000.00, 5000.00],
[ 5.97567000E+00, 8.13059100E-03, -2.74362400E-06,
4.07030400E-10, -2.17601700E-14, 4.90321800E+02,
-5.04525100E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.97,
well_depth=436.0,
rot_relax=2.0),
note='110393')
species(name='CH2CO',
atoms='C:2 H:2 O:1',
thermo=(NASA([300.00, 1000.00],
[ 2.97497100E+00, 1.21187100E-02, -2.34504600E-06,
-6.46668500E-09, 3.90564900E-12, -7.63263700E+03,
8.67355300E+00]),
NASA([1000.00, 5000.00],
[ 6.03881700E+00, 5.80484000E-03, -1.92095400E-06,
2.79448500E-10, -1.45886800E-14, -8.58340200E+03,
-7.65758100E+00])),
transport=gas_transport(geom='nonlinear',
diam=4.191,
well_depth=314.3,
dipole=1.4,
rot_relax=2.0),
note='121686')
species(name='HCCO',
atoms='C:2 H:1 O:1',
thermo=(NASA([300.00, 1000.00],
[ 5.04796500E+00, 4.45347800E-03, 2.26828300E-07,
-1.48209500E-09, 2.25074200E-13, 1.96589200E+04,
4.81843900E-01]),
NASA([1000.00, 4000.00],
[ 6.75807300E+00, 2.00040000E-03, -2.02760700E-07,
-1.04113200E-10, 1.96516500E-14, 1.90151300E+04,
-9.07126200E+00])),
transport=gas_transport(geom='nonlinear',
diam=2.5,
well_depth=150.0,
rot_relax=1.0),
note='32387')
species(name='C2H5O',
atoms='C:2 H:5 O:1',
thermo=(NASA([300.00, 1389.00],
[ 4.94420708E-01, 2.71774434E-02, -1.65909010E-05,
5.15204200E-09, -6.48496915E-13, -3.35252925E+03,
2.28079378E+01]),
NASA([1389.00, 5000.00],
[ 7.87339772E+00, 1.13072907E-02, -3.84421421E-06,
5.94414105E-10, -3.43894538E-14, -6.07274953E+03,
-1.73416790E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.41,
well_depth=470.6,
rot_relax=1.5),
note='3/12/95THERM')
species(name='C2H3O1-2',
atoms='C:2 H:3 O:1',
thermo=(NASA([300.00, 1492.00],
[-1.62965122E+00, 2.93455486E-02, -2.43737550E-05,
1.00522325E-08, -1.61259036E-12, 1.52459425E+04,
3.22782741E+01]),
NASA([1492.00, 5000.00],
[ 6.88486471E+00, 6.94720501E-03, -2.23214698E-06,
3.32190767E-10, -1.87124555E-14, 1.26442200E+04,
-1.23842570E+01])),
transport=gas_transport(geom='nonlinear',
diam=3.97,
well_depth=436.0,
rot_relax=2.0),
note='4/3/0THERM')
species(name='CH3COCH2',
atoms='C:3 H:5 O:1',
thermo=(NASA([300.00, 1391.00],
[ 1.80339187E+00, 3.01407085E-02, -1.93505552E-05,
6.38199034E-09, -8.66103180E-13, -5.37233261E+03,
1.78046408E+01]),
NASA([1391.00, 5000.00],
[ 1.02303975E+01, 1.16494161E-02, -4.01005537E-06,
6.25205246E-10, -3.63784362E-14, -8.44380462E+03,
-2.79197220E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.86,
well_depth=435.5,
rot_relax=1.0),
note='5/4/92THERM')
species(name='C2H3CHO',
atoms='C:3 H:4 O:1',
thermo=(NASA([300.00, 1393.00],
[ 2.92355162E-01, 3.54321417E-02, -2.94936324E-05,
1.28100124E-08, -2.26144108E-12, -1.16521584E+04,
2.28878280E+01]),
NASA([1393.00, 5000.00],
[ 1.04184959E+01, 9.48963321E-03, -3.29310529E-06,
5.16279203E-10, -3.01587291E-14, -1.49630281E+04,
-3.07235061E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.958,
well_depth=428.8,
dipole=2.9,
rot_relax=1.0),
note='6/26/95THERM')
species(name='C2H3CO',
atoms='C:3 H:3 O:1',
thermo=(NASA([300.00, 1402.00],
[ 1.36242013E+00, 3.15273972E-02, -3.00218935E-05,
1.48167112E-08, -2.87971530E-12, 4.25770215E+03,
1.72626546E+01]),
NASA([1402.00, 5000.00],
[ 9.37467676E+00, 7.91296900E-03, -2.67198280E-06,
4.11115430E-10, -2.36978981E-14, 1.92969514E+03,
-2.40892696E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.12,
well_depth=443.2,
rot_relax=1.0),
note='4/3/0THERM')
species(name='C2H5CHO',
atoms='C:3 H:6 O:1',
thermo=(NASA([300.00, 1378.00],
[ 2.16308444E+00, 2.95501264E-02, -1.52446252E-05,
3.49503947E-09, -2.38896627E-13, -2.42260137E+04,
1.61153348E+01]),
NASA([1378.00, 5000.00],
[ 1.02427695E+01, 1.39641989E-02, -4.76248001E-06,
7.38105706E-10, -4.27759503E-14, -2.74143135E+04,
-2.85346843E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.662,
well_depth=435.2,
dipole=2.7,
rot_relax=1.0),
note='6/26/95THERM')
species(name='C3H8',
atoms='C:3 H:8',
thermo=(NASA([300.00, 1387.00],
[-2.93546760E-01, 3.63870253E-02, -1.95049623E-05,
4.95900425E-09, -4.55919788E-13, -1.41148884E+04,
2.41087380E+01]),
NASA([1387.00, 5000.00],
[ 9.30903615E+00, 1.73199401E-02, -5.92006308E-06,
9.18549779E-10, -5.32650089E-14, -1.78511121E+04,
-2.87649046E+01])),
transport=gas_transport(geom='nonlinear',
diam=5.114,
well_depth=237.2,
rot_relax=1.0),
note='9/23/3THERM')
species(name='NC3H7',
atoms='C:3 H:7',
thermo=(NASA([300.00, 1386.00],
[ 4.89680103E-01, 3.17745383E-02, -1.69420751E-05,
4.27222899E-09, -3.88106071E-13, 1.04955773E+04,
2.33241310E+01]),
NASA([1386.00, 5000.00],
[ 8.87891888E+00, 1.51926066E-02, -5.19821700E-06,
8.07099695E-10, -4.68244711E-14, 7.21999864E+03,
-2.29020523E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.81,
well_depth=303.4,
rot_relax=1.0),
note='9/23/3THERM')
species(name='C3H6',
atoms='C:3 H:6',
thermo=(NASA([300.00, 1388.00],
[ 3.94615444E-01, 2.89107662E-02, -1.54886808E-05,
3.88814209E-09, -3.37890352E-13, 1.06688164E+03,
2.19003736E+01]),
NASA([1388.00, 5000.00],
[ 8.01595958E+00, 1.37023634E-02, -4.66249733E-06,
7.21254402E-10, -4.17370126E-14, -1.87821271E+03,
-2.00160668E+01])),
transport=gas_transport(geom='linear',
diam=4.778,
well_depth=271.2,
rot_relax=1.0),
note='5/27/97THERM')
species(name='C3H5-A',
atoms='C:3 H:5',
thermo=(NASA([300.00, 1397.00],
[-5.29131958E-01, 3.34559100E-02, -2.53401027E-05,
1.02865754E-08, -1.73258340E-12, 1.93834226E+04,
2.53067131E+01]),
NASA([1397.00, 5000.00],
[ 8.45883958E+00, 1.12695483E-02, -3.83792864E-06,
5.94059119E-10, -3.43918030E-14, 1.63576092E+04,
-2.25809450E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.22,
well_depth=316.0,
rot_relax=1.0),
note='5/27/97THERM')
species(name='C3H4-A',
atoms='C:3 H:4',
thermo=(NASA([300.00, 1400.00],
[ 2.53983100E+00, 1.63343700E-02, -1.76495000E-06,
-4.64736500E-09, 1.72913100E-12, 2.25124300E+04,
9.93570200E+00]),
NASA([1400.00, 4000.00],
[ 9.77625600E+00, 5.30213800E-03, -3.70111800E-07,
-3.02638600E-10, 5.08958100E-14, 1.95497200E+04,
-3.07706100E+01])),
transport=gas_transport(geom='linear',
diam=4.667,
well_depth=284.7,
rot_relax=1.0),
note='101993')
species(name='C3H5O',
atoms='C:3 H:5 O:1',
thermo=(NASA([300.00, 1380.00],
[ 1.19822582E+00, 3.05579837E-02, -1.80630276E-05,
4.86150033E-09, -4.19854562E-13, 9.58217784E+03,
2.15566221E+01]),
NASA([1380.00, 5000.00],
[ 1.02551752E+01, 1.14983720E-02, -3.84645659E-06,
5.88910346E-10, -3.38557923E-14, 6.26560810E+03,
-2.77655042E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.82,
well_depth=411.0,
rot_relax=1.0),
note='7/20/95THERM')
species(name='NC3H7O2',
atoms='C:3 H:7 O:2',
thermo=(NASA([300.00, 1384.00],
[ 2.10731492E+00, 3.96164986E-02, -2.49491599E-05,
8.59450300E-09, -1.31240330E-12, -7.93745567E+03,
1.89082748E+01]),
NASA([1384.00, 5000.00],
[ 1.26327059E+01, 1.69910726E-02, -5.88866873E-06,
9.22195396E-10, -5.38230675E-14, -1.19194652E+04,
-3.85349297E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.997,
well_depth=481.5,
dipole=1.7,
rot_relax=1.0),
note='7/19/0THERM')
species(name='C4H10',
atoms='C:4 H:10',
thermo=(NASA([300.00, 1392.00],
[-4.55756824E-01, 4.80323389E-02, -2.65497552E-05,
6.92544700E-09, -6.38317504E-13, -1.68960904E+04,
2.64870966E+01]),
NASA([1392.00, 5000.00],
[ 1.24940183E+01, 2.17726258E-02, -7.44272215E-06,
1.15487023E-09, -6.69712949E-14, -2.18403437E+04,
-4.45558921E+01])),
transport=gas_transport(geom='nonlinear',
diam=5.206,
well_depth=350.9,
rot_relax=1.0),
note='8/4/4THERM')
species(name='C4H8-1',
atoms='C:4 H:8',
thermo=(NASA([300.00, 1391.00],
[-8.33377133E-01, 4.54141123E-02, -2.97609030E-05,
1.03518354E-08, -1.51975733E-12, -1.49161811E+03,
2.94327905E+01]),
NASA([1391.00, 5000.00],
[ 1.13456574E+01, 1.80843428E-02, -6.17276514E-06,
9.56925815E-10, -5.54586212E-14, -5.88659450E+03,
-3.64627206E+01])),
transport=gas_transport(geom='linear',
diam=5.274,
well_depth=302.4,
rot_relax=1.0),
note='6/29/4THERM')
species(name='PC4H9',
atoms='C:4 H:9',
thermo=(NASA([300.00, 1391.00],
[ 3.20730933E-01, 4.34654454E-02, -2.40584970E-05,
6.28245308E-09, -5.80113166E-13, 7.71490893E+03,
2.57301085E+01]),
NASA([1391.00, 5000.00],
[ 1.20779744E+01, 1.96264778E-02, -6.71302199E-06,
1.04206424E-09, -6.04469282E-14, 3.22550473E+03,
-3.87719384E+01])),
transport=gas_transport(geom='linear',
diam=5.405,
well_depth=305.0,
rot_relax=1.0),
note='8/4/4THERM')
species(name='C4H71-3',
atoms='C:4 H:7',
thermo=(NASA([300.00, 1392.00],
[-1.12475112E+00, 4.34882854E-02, -2.87750454E-05,
9.88046971E-09, -1.40120341E-12, 1.54420160E+04,
2.97651156E+01]),
NASA([1392.00, 5000.00],
[ 1.09470170E+01, 1.63724387E-02, -5.59896200E-06,
8.69147693E-10, -5.04214389E-14, 1.11181741E+04,
-3.54908400E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.65,
well_depth=355.0,
rot_relax=1.0),
note='4/2/97THERM')
species(name='C4H6',
atoms='C:4 H:6',
thermo=(NASA([300.00, 1398.00],
[-1.43095121E+00, 4.78706062E-02, -4.15446800E-05,
1.91549552E-08, -3.57158507E-12, 1.17551314E+04,
2.90825833E+01]),
NASA([1398.00, 5000.00],
[ 1.11633789E+01, 1.37163965E-02, -4.69715783E-06,
7.29693836E-10, -4.23486203E-14, 7.79039770E+03,
-3.69847949E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.984,
well_depth=350.4,
rot_relax=1.0),
note='4/4/0THERM')
species(name='PC4H9O2',
atoms='C:4 H:9 O:2',
thermo=(NASA([300.00, 1385.00],
[ 1.94363650E+00, 5.15513163E-02, -3.28284400E-05,
1.13064860E-08, -1.70118606E-12, -1.08358103E+04,
2.13503149E+01]),
NASA([1385.00, 5000.00],
[ 1.57845448E+01, 2.15210910E-02, -7.44909017E-06,
1.16558071E-09, -6.79885609E-14, -1.60146054E+04,
-5.40388525E+01])),
transport=gas_transport(geom='nonlinear',
diam=5.2,
well_depth=496.0,
rot_relax=1.0),
note='7/19/0THERM')
species(name='C4H7O',
atoms='C:4 H:7 O:1',
thermo=(NASA([300.00, 1395.00],
[-1.60619192E+00, 5.58562682E-02, -4.35595767E-05,
1.70589279E-08, -2.65635180E-12, 4.85090326E+03,
3.47112559E+01]),
NASA([1395.00, 5000.00],
[ 1.53137780E+01, 1.43427017E-02, -4.81625517E-06,
7.39574839E-10, -4.26140814E-14, -7.29342884E+02,
-5.52937859E+01])),
transport=gas_transport(geom='nonlinear',
diam=5.2,
well_depth=496.0,
rot_relax=1.0),
note='4/3/0THERM')
species(name='C4H8OOH1-3',
atoms='C:4 H:9 O:2',
thermo=(NASA([300.00, 1377.00],
[ 1.94106276E+00, 5.18789351E-02, -3.10411683E-05,
8.63568881E-09, -8.42841994E-13, -4.34315962E+03,
2.40230471E+01]),
NASA([1377.00, 5000.00],
[ 1.76442170E+01, 1.91706536E-02, -6.57168641E-06,
1.02246571E-09, -5.94304735E-14, -1.01859280E+04,
-6.17115813E+01])),
transport=gas_transport(geom='nonlinear',
diam=5.2,
well_depth=496.0,
rot_relax=1.0),
note='7/19/0THERM')
species(name='C4H8OOH1-3O2',
atoms='C:4 H:9 O:4',
thermo=(NASA([300.00, 1387.00],
[ 2.22400728E+00, 7.04994620E-02, -5.66978827E-05,
2.42627751E-08, -4.29715459E-12, -2.37391490E+04,
2.38371533E+01]),
NASA([1387.00, 5000.00],
[ 2.23244015E+01, 2.05474775E-02, -7.19076348E-06,
1.13361536E-09, -6.64744383E-14, -3.05468277E+04,
-8.32666070E+01])),
transport=gas_transport(geom='nonlinear',
diam=5.2,
well_depth=496.0,
rot_relax=1.0),
note='7/19/0TRM')
species(name='NC4KET13',
atoms='C:4 H:8 O:3',
thermo=(NASA([300.00, 1386.00],
[ 2.74883461E+00, 5.86936745E-02, -4.49605895E-05,
1.83200130E-08, -3.11765369E-12, -4.01065878E+04,
1.88072090E+01]),
NASA([1386.00, 5000.00],
[ 1.96430808E+01, 1.80940566E-02, -6.33063232E-06,
9.97860399E-10, -5.85076458E-14, -4.59588851E+04,
-7.16905094E+01])),
transport=gas_transport(geom='nonlinear',
diam=5.778,
well_depth=476.0,
dipole=2.6,
rot_relax=1.0),
note='7/19/0THERM')
species(name='NC3H7CHO',
atoms='C:4 H:8 O:1',
thermo=(NASA([300.00, 1378.00],
[ 1.87415959E+00, 4.19240315E-02, -2.35148779E-05,
6.26913673E-09, -6.09443908E-13, -2.71032194E+04,
1.91568574E+01]),
NASA([1378.00, 5000.00],
[ 1.35988068E+01, 1.81652474E-02, -6.17844458E-06,
9.55980208E-10, -5.53442958E-14, -3.15845348E+04,
-4.51790228E+01])),
transport=gas_transport(geom='nonlinear',
diam=5.009,
well_depth=464.2,
dipole=2.6,
rot_relax=1.0),
note='9/27/95THERM')
species(name='NC3H7CO',
atoms='C:4 H:7 O:1',
thermo=(NASA([300.00, 1380.00],
[ 2.67256826E+00, 3.71198825E-02, -2.06862859E-05,
5.48873888E-09, -5.35864183E-13, -8.58050888E+03,
1.64848950E+01]),
NASA([1380.00, 5000.00],
[ 1.30026331E+01, 1.63104877E-02, -5.57642899E-06,
8.65670629E-10, -5.02255667E-14, -1.25523385E+04,
-4.02608515E+01])),
transport=gas_transport(geom='nonlinear',
diam=5.009,
well_depth=464.2,
dipole=2.6,
rot_relax=1.0),
note='9/27/95THERM')
species(name='C5H11-1',
atoms='C:5 H:11',
thermo=(NASA([300.00, 1396.00],
[-9.94216435E-01, 5.99860809E-02, -3.78318587E-05,
1.21310895E-08, -1.57042863E-12, 4.97697538E+03,
3.35998032E+01]),
NASA([1396.00, 5000.00],
[ 1.54992372E+01, 2.38273176E-02, -8.13845161E-06,
1.26220569E-09, -7.31730066E-14, -1.00988975E+03,
-5.58563592E+01])),
transport=gas_transport(geom='nonlinear',
diam=5.664,
well_depth=523.2,
dipole=1.7,
rot_relax=1.0),
note='8/4/4THERM')
species(name='C6H13-1',
atoms='C:6 H:13',
thermo=(NASA([300.00, 1390.00],
[-2.04871465E-01, 6.83801272E-02, -4.14447912E-05,
1.26155802E-08, -1.53120058E-12, 1.83280393E+03,
3.09129950E+01]),
NASA([1390.00, 5000.00],
[ 1.85385470E+01, 2.83107962E-02, -9.65307246E-06,
1.49547585E-09, -8.66336064E-14, -5.09299041E+03,
-7.11436086E+01])),
transport=gas_transport(geom='linear',
diam=5.78,
well_depth=510.73),
note='5/8/6THERM')
species(name='C6H12-1',
atoms='C:6 H:12',
thermo=(NASA([300.00, 1392.00],
[-1.35275205E+00, 6.98655426E-02, -4.59408022E-05,
1.56967343E-08, -2.21296175E-12, -7.34368617E+03,
3.53120691E+01]),
NASA([1392.00, 5000.00],
[ 1.78337529E+01, 2.67377658E-02, -9.10036773E-06,
1.40819768E-09, -8.15124244E-14, -1.42062860E+04,
-6.83818851E+01])),
transport=gas_transport(geom='linear',
diam=5.85,
well_depth=423.4,
polar=11.65,
rot_relax=1.0),
note='5/8/6THERM')
species(name='NC4H9CHO',
atoms='C:5 H:10 O:1',
thermo=(NASA([300.00, 1381.00],
[ 1.59663472E+00, 5.43541416E-02, -3.21020651E-05,
9.35773559E-09, -1.06688932E-12, -2.99841025E+04,
2.21281498E+01]),
NASA([1381.00, 5000.00],
[ 1.67965163E+01, 2.25684519E-02, -7.67631588E-06,
1.18769369E-09, -6.87545554E-14, -3.56826080E+04,
-6.09063312E+01])),
transport=gas_transport(geom='nonlinear',
diam=5.778,
well_depth=476.0,
dipole=2.6,
rot_relax=1.0),
note='2/29/96THERM')
species(name='NC4H9CO',
atoms='C:5 H:9 O:1',
thermo=(NASA([300.00, 1382.00],
[ 2.43530238E+00, 4.93682376E-02, -2.89883082E-05,
8.42863812E-09, -9.68287172E-13, -1.14675541E+04,
1.92695879E+01]),
NASA([1382.00, 5000.00],
[ 1.61782939E+01, 2.07991920E-02, -7.11787892E-06,
1.10559975E-09, -6.41697187E-14, -1.66537752E+04,
-5.58943579E+01])),
transport=gas_transport(geom='nonlinear',
diam=5.778,
well_depth=476.0,
dipole=2.6,
rot_relax=1.0),
note='2/29/96THERM')
species(name='NC3H7COCH2',
atoms='C:5 H:9 O:1',
thermo=(NASA([300.00, 1389.00],
[ 9.58299271E-01, 5.68162532E-02, -3.99112781E-05,
1.52671514E-08, -2.49221047E-12, -1.23062238E+04,
2.34112884E+01]),
NASA([1389.00, 5000.00],
[ 1.61502419E+01, 2.14093466E-02, -7.36059614E-06,
1.14656816E-09, -6.66712722E-14, -1.76968561E+04,
-5.83864884E+01])),
transport=gas_transport(geom='nonlinear',
diam=5.348,
well_depth=489.084),
note='2/22/96THERM')
species(name='C7H15-1',
atoms='C:7 H:15',
thermo=(NASA([300.00, 1390.00],
[-4.99570406E-01, 8.08826467E-02, -5.00532754E-05,
1.56549308E-08, -1.96616227E-12, -1.04590223E+03,
3.46564011E+01]),
NASA([1390.00, 5000.00],
[ 2.17940709E+01, 3.26280243E-02, -1.11138244E-05,
1.72067148E-09, -9.96366999E-14, -9.20938221E+03,
-8.64954311E+01])),
transport=gas_transport(geom='linear',
diam=6.03,
well_depth=563.15,
polar=13.61,
rot_relax=1.0),
note='7/19/0THERM')
species(name='C7H14-1',
atoms='C:7 H:14',
thermo=(NASA([300.00, 1385.00],
[-1.43560664E+00, 8.14172405E-02, -5.27531458E-05,
1.74298187E-08, -2.33063893E-12, -1.02567298E+04,
3.73685256E+01]),
NASA([1385.00, 5000.00],
[ 2.17652275E+01, 3.00551182E-02, -1.00589787E-05,
1.54165135E-09, -8.87552652E-14, -1.86065113E+04,
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transport=gas_transport(geom='linear',
diam=5.89,
well_depth=558.04,
polar=13.51,