Name: Atmospheric Chemical Reaction Rates
License: https://creativecommons.org/licenses/by/4.0/

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Contains 1683 records / 39 fields
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Data sourced from: https://github.com/vincentarelbundock/Rdatasets

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Cmpd Name	Cmpd Mwt	Cmpd Formula	Cmpd Type	Cmpd Smiles	Cmpd Inchi	Cmpd Inchikey	OH K298	OH Uncert	OH U Fac	OH A	OH B	OH N	OH T Low	OH T High	O3 K298	O3 Uncert	O3 U Fac	O3 A	O3 B	O3 T Low	O3 T High	NO3 K298	NO3 Uncert	NO3 U Fac	NO3 A	NO3 B	NO3 T Low	NO3 T High	Cl K298	Cl Uncert	Cl U Fac	Cl A	Cl B	Cl N	Cl T Low	Cl T High
methane	16.04	CH4	normal alkane	C	InChI=1S/CH4/h1H4	VNWKTOKETHGBQD-UHFFFAOYSA-N	6.36e-15	0.1		3.62e-13	1200.34866000493	2.17993581535803	200	2025															1e-13	0.15		6.6e-12	1240		200	300
formaldehyde	30.03	CH2O	aldehyde	C=O	InChI=1S/CH2O/c1-2/h1H2	WSFSSNUMVMOOMR-UHFFFAOYSA-N	8.5e-12	0.2		5.4e-12	-135		200	300								5.5e-16		1.6					7.2e-11	0.15		8.1e-11	34		200	500
methanol	32.04	CH4O	alcohol or glycol	CO	InChI=1S/CH4O/c1-2/h2H,1H3	OKKJLVBELUTLKV-UHFFFAOYSA-N	8.78e-13	0.1		2.32e-13	-402	2.72	210	1344								1.3e-16		3	9.4e-13	2650	250	370	5.1e-11	0.2		5.1e-11	0		225	950
fluoromethane	34.03	CH3F	haloalkane (separated)	CF	InChI=1S/CH3F/c1-2/h1H3	NBVXSUQYWXRMNV-UHFFFAOYSA-N	1.97e-14	0.1		1.99e-13	685.420420882062	2.04018150946468	240	1800															3.6e-13		1.4	4.9e-12	781		200	300
formic acid	46.03	CH2O2	carboxylic acid	OC=O	InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)	BDAGIHXWWSANSR-UHFFFAOYSA-N	4.5e-13		1.4	4.5e-13			290	450															1.9e-13		1.4
formyl fluoride	48.02	CHOF	saturated halogen-containing oxygenate (halogens separated)	FC=O	InChI=1S/CHFO/c2-1-3/h1H	NHGVZTMBVDFPHJ-UHFFFAOYSA-N																							1.9e-15	0.11
methyl hydroperoxide	48.04	CH4O2	hydroperoxide	COO	InChI=1S/CH4O2/c1-3-2/h2H,1H3	MEUKEBNAABNAEX-UHFFFAOYSA-N	1e-11		2	5.3e-12	-190		220	430															5.9e-11		3
chloromethane	50.49	CH3Cl	haloalkane (separated)	CCl	InChI=1S/CH3Cl/c1-2/h1H3	NEHMKBQYUWJMIP-UHFFFAOYSA-N	3.6e-14	0.2		2.1e-12	1210		220	330															4.89e-13	0.1		4.32e-12	646.4	1.3057	222	843
difluoromethane	52.02	CH2F2	haloalkane (multiple)	FCF	InChI=1S/CH2F2/c2-1-3/h1H2	RWRIWBAIICGTTQ-UHFFFAOYSA-N	1.05e-14	0.1		2.21e-13	904.359277590058	1.86009090193626	220	1800															3.3e-14	0.15		6.93e-12	1591		250	300
nitromethane	61.04	CH3NO2	nitro organic	[O-][N+](=O)C	InChI=1S/CH3NO2/c1-2(3)4/h1H3	LYGJENNIWJXYER-UHFFFAOYSA-N	1.4e-14	0.21		5.8e-13	1102		298	671
methyl nitrite	61.04	CH3NO2	nitrite	CON=O	InChI=1S/CH3NO2/c1-4-2-3/h1H3	BLLFVUPNHCTMSV-UHFFFAOYSA-N	2.7e-13	0.33		1e-10	1764		298	393															2.1e-12	0.14
formyl chloride	64.47	CHOCl	saturated halogen-containing oxygenate (halogens separated)	ClC=O	InChI=1S/CHClO/c2-1-3/h1H	GFAUNYMRSKVDJL-UHFFFAOYSA-N																							7.5e-13	0.26		1.12e-11	805		220	330
chloro(fluoro)methane	68.48	CH2FCl	haloalkane (multiple)	FCCl	InChI=1S/CH2ClF/c2-1-3/h1H2	XWCDCDSDNJVCLO-UHFFFAOYSA-N	3.9e-14	0.15		1.6e-12	1105		240	300															1.1e-13		2	6.8e-12	1230		270	370
trifluoromethane	70.01	CHF3	haloalkane (multiple)	FC(F)F	InChI=1S/CHF3/c2-1(3)4/h1H	XPDWGBQVDMORPB-UHFFFAOYSA-N	2.98e-16	0.1		7.62e-14	1648.66677577402	1.85025752070787	250	1800
methyl nitrate	77.04	CH3NO3	nitrate	[O-][N+](=O)OC	InChI=1S/CH3NO3/c1-5-2(3)4/h1H3	LRMHVVPPGGOAJQ-UHFFFAOYSA-N	2.3e-14		2	4e-13	845		220	300															2.4e-13		1.4
dichloromethane	84.93	CH2Cl2	haloalkane (multiple)	ClCCl	InChI=1S/CH2Cl2/c2-1-3/h1H2	YMWUJEATGCHHMB-UHFFFAOYSA-N	1e-13	0.25		1.8e-12	860		210	400															3.4e-13	0.26		5.9e-12	850		220	300
trifluoromethanol	86.01	CHOF3	saturated halogen-containing oxygenate (multiple halogens)	OC(F)(F)F	InChI=1S/CHF3O/c2-1(3,4)5/h5H	WZCZNEGTXVXAAS-UHFFFAOYSA-N	2e-17
chloro(difluoro)methane	86.47	CHF2Cl	haloalkane (multiple)	FC(Cl)F	InChI=1S/CHClF2/c2-1(3)4/h1H	VOPWNXZWBYDODV-UHFFFAOYSA-N	4.7e-15	0.15		7.9e-13	1530		240	300															1.7e-15		1.4	4.2e-12	2345		290	430
tetrafluoromethane	88	CF4	haloalkane (multiple)	FC(F)(F)F	InChI=1S/CF4/c2-1(3,4)5	TXEYQDLBPFQVAA-UHFFFAOYSA-N	4e-16
bromomethane	94.94	CH3Br	haloalkane (separated)	CBr	InChI=1S/CH3Br/c1-2/h1H3	GZUXJHMPEANEGY-UHFFFAOYSA-N	2.9e-14	0.15		1.7e-12	1215		240	300															4.45e-13	0.1		1.46e-11	1040		210	700
dichloro(fluoro)methane	102.92	CHFCl2	haloalkane (multiple)	FC(Cl)Cl	InChI=1S/CHCl2F/c2-1(3)4/h1H	UMNKXPULIDJLSU-UHFFFAOYSA-N	2.9e-14	0.15		1.04e-12	1065		240	300															2e-14		1.6	4.84e-12	1636		290	680
chloro(trifluoro)methane	104.46	CF3Cl	haloalkane (multiple)	FC(Cl)(F)F	InChI=1S/CClF3/c2-1(3,4)5	AFYPFACVUDMOHA-UHFFFAOYSA-N	7e-16
trichloromethane	119.38	CHCl3	haloalkane (multiple)	ClC(Cl)Cl	InChI=1S/CHCl3/c2-1(3)4/h1H	HEDRZPFGACZZDS-UHFFFAOYSA-N	1.05e-13	0.2		1.8e-12	850		240	300															1.1e-13		1.6	2.14e-12	884		220	400
dichloro(difluoro)methane	120.91	CF2Cl2	haloalkane (multiple)	FC(Cl)(Cl)F	InChI=1S/CCl2F2/c2-1(3,4)5	PXBRQCKWGAHEHS-UHFFFAOYSA-N
bromo(chloro)methane	129.38	CH2ClBr	haloalkane (multiple)	ClCBr	InChI=1S/CH2BrCl/c2-1-3/h1H2	JPOXNPPZZKNXOV-UHFFFAOYSA-N	1.1e-13	0.1		2.1e-12	880		277	376															4.19e-13	0.1		1.2e-11	1000		217	296
bromo(difluoro)methane	130.92	CHF2Br	haloalkane (multiple)	FC(Br)F	InChI=1S/CHBrF2/c2-1(3)4/h1H	GRCDJFHYVYUNHM-UHFFFAOYSA-N	1e-14	0.26		7.9e-13	1300		230	360															7.94e-15			4.23e-12	1871		295	368
trichloro(fluoro)methane	137.37	CFCl3	haloalkane (multiple)	FC(Cl)(Cl)Cl	InChI=1S/CCl3F/c2-1(3,4)5	CYRMSUTZVYGINF-UHFFFAOYSA-N
iodomethane	141.94	CH3I	haloalkane (separated)	CI	InChI=1S/CH3I/c1-2/h1H3	INQOMBQAUSQDDS-UHFFFAOYSA-N	7.2e-14		1.5	2.9e-12	1100		271	423								4.1e-13	0.1						1.07e-12		2	2.78e-11	970.69590284318		273	694
bromo(trifluoro)methane	148.91	CF3Br	haloalkane (multiple)	FC(Br)(F)F	InChI=1S/CBrF3/c2-1(3,4)5	RJCQBQGAPKAMLL-UHFFFAOYSA-N
tetrachloromethane	153.82	CCl4	haloalkane (multiple)	ClC(Cl)(Cl)Cl	InChI=1S/CCl4/c2-1(3,4)5	VZGDMQKNWNREIO-UHFFFAOYSA-N
bromo(dichloro)methane	163.83	CHCl2Br	haloalkane (multiple)	ClC(Br)Cl	InChI=1S/CHBrCl2/c2-1(3)4/h1H	FMWLUWPQPKEARP-UHFFFAOYSA-N	1.7e-13	0.1		9.4e-13	510		230	330															1.5e-13			2.61e-12	852		217	296
bromo(chloro)difluoromethane	165.36	CF2ClBr	haloalkane (multiple)	FC(Br)(Cl)F	InChI=1S/CBrClF2/c2-1(3,4)5	MEXUFEQDCXZEON-UHFFFAOYSA-N
dibromomethane	173.83	CH2Br2	haloalkane (multiple)	BrCBr	InChI=1S/CH2Br2/c2-1-3/h1H2	FJBFPHVGVWTDIP-UHFFFAOYSA-N	1.1e-13	0.2		1.5e-12	775		240	300															4.3e-13	0.1		6.3e-12	800		222	395
trifluoro(iodo)methane	195.91	CF3I	haloalkane (multiple)	FC(I)(F)F	InChI=1S/CF3I/c2-1(3,4)5	VPAYJEUHKVESSD-UHFFFAOYSA-N	2.6e-14		1.6	2.1e-11	2000		270	370
dibromo(chloro)methane	208.28	CHClBr2	haloalkane (multiple)	ClC(Br)Br	InChI=1S/CHBr2Cl/c2-1(3)4/h1H	GATVIKZLVQHOMN-UHFFFAOYSA-N	2.2e-13	0.1		9e-13	420		230	330															2.11e-13	0.15
dibromo(difluoro)methane	209.82	CF2Br2	haloalkane (multiple)	FC(Br)(Br)F	InChI=1S/CBr2F2/c2-1(3,4)5	AZSZCFSOHXEJQE-UHFFFAOYSA-N
tribromomethane	252.73	CHBr3	haloalkane (multiple)	BrC(Br)Br	InChI=1S/CHBr3/c2-1(3)4/h1H	DIKBFYAXUHHXCS-UHFFFAOYSA-N	2.7e-13		1.4	1e-12	388		290	370															2.8e-13	0.27		4.85e-12	850		273	363
acetylene	26.04	C2H2	alkyne	C#C	InChI=1S/C2H2/c1-2/h1-2H	HSFWRNGVRCDJHI-UHFFFAOYSA-N	7.5e-13	0.2							1e-20		3												5.2e-11		2	5.2e-11	0		200	400
ethene	28.05	C2H4	terminal monoalkene	C=C	InChI=1S/C2H4/c1-2/h1-2H2	VGGSQFUCUMXWEO-UHFFFAOYSA-N	8.52e-12	0.15		1.96e-12	-438		290	425	1.55e-18	0.2		6.82e-15	2500	180	360	2.1e-16		1.6	3.3e-12	2880	270	340	1e-10		2	1e-10	0		250	300
ethane	30.07	C2H6	normal alkane	CC	InChI=1S/C2H6/c1-2/h1-2H3	OTMSDBZUPAUEDD-UHFFFAOYSA-N	2.49e-13	0.1		1.51e-12	533	1.92	178	1790															5.8e-11	0.15		7.05e-11	60		220	600
ketene	42.04	C2H2O	ketene	C=C=O	InChI=1S/C2H2O/c1-2-3/h1H2	CCGKOQOJPYTBIH-UHFFFAOYSA-N	1.4e-11	0.35																					2.8e-10	0.25		2.8e-10	0		215	314
oxirane	44.05	C2H4O	ether	O1CC1	InChI=1S/C2H4O/c1-2-3-1/h1-2H2	IAYPIBMASNFSPL-UHFFFAOYSA-N	9.1e-14	0.25		1.63e-12	856	2	298	435															4.9e-12	0.24
acetaldehyde	44.05	C2H4O	aldehyde	CC=O	InChI=1S/C2H4O/c1-2-3/h2H,1H3	IKHGUXGNUITLKF-UHFFFAOYSA-N	1.49e-11	0.1		2.4e-12	-546	0.77	202	672								2.7e-15		1.4	1.4e-12	1860	260	380	8e-11	0.17		8e-11	0		210	340
fluoroethene	46.04	C2H3F	unsaturated halogen-containing hydrocarbon (halogens separated)	FC=C	InChI=1S/C2H3F/c1-2-3/h2H,1H2	XUCNUKMRBVNAPB-UHFFFAOYSA-N	4.97e-12	0.15		1.41e-12	-375.540698835882		299	328	7.31e-19	0.3		1.52e-15	2280	236	308	1.9e-16	0.5						1.84e-10	0.11
ethanol	46.07	C2H6O	alcohol or glycol	CCO	InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3	LFQSCWFLJHTTHZ-UHFFFAOYSA-N	3.33e-12	0.1		4.42e-13	-606	2.29	216	1297															1e-10	0.2		6e-11	-155		260	400
methoxymethane	46.07	C2H6O	ether	COC	InChI=1S/C2H6O/c1-3-2/h1-2H3	LCGLNKUTAGEVQW-UHFFFAOYSA-N	2.76e-12		1.2	7.97e-13	-373.977797858064	2.25518896839884	195	1470								1.87e-16		1.6	8.99e-13	2526	273	373	1.8e-10	0.15		1.8e-10	0		200	500
fluoroethane	48.06	C2H5F	haloalkane (separated)	CCF	InChI=1S/C2H5F/c1-2-3/h2H2,1H3	UHCBBWUQDAVSMS-UHFFFAOYSA-N	2.1e-13	0.15		2.7e-12	765		210	300															7.47e-12	0.1		2.11e-11	317		298	529
glyoxal	58.04	C2H2O2	alpha-dicarbonyl	O=CC=O	InChI=1S/C2H2O2/c3-1-2-4/h1-2H	LEQAOMBKQFMDFZ-UHFFFAOYSA-N	9.21e-12	0.2		1.83e-12	-483	0.79	209	391								4e-16		1.4	4e-16	0	290	350	3.6e-11	0.39
N-methylformamide	59.07	C2H5NO	amine	CNC=O	InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)	ATHHXGZTWNVVOU-UHFFFAOYSA-N	8.54e-12	0.22		1.92e-12	-445		260	295															8.6e-11	0.3
acetic acid	60.05	C2H4O2	carboxylic acid	CC(=O)O	InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)	QTBSBXVTEAMEQO-UHFFFAOYSA-N	7.48e-13	0.2		8.97e-15	-1322	2	229	550															2.65e-14		1.6
methyl formate	60.05	C2H4O2	ester	COC=O	InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3	TZIHFWKZFHZASV-UHFFFAOYSA-N	1.76e-13	0.2		2.68e-14	-568	3.76	233	1344															1.4e-12	0.25
glycolaldehyde	60.05	C2H4O2	saturated mixed oxygenate	OCC=O	InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2	WGCNASOHLSPBMP-UHFFFAOYSA-N	1.1e-11	0.2		1.1e-11	0		233	362															7.3e-11	0.21
ethyl hydroperoxide	62.07	C2H6O2	hydroperoxide	CCOO	InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3	ILHIHKRJJMKBEE-UHFFFAOYSA-N	6e-12																						1.1e-10	0.2
1,2-ethanediol	62.07	C2H6O2	alcohol or glycol	OCCO	InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2	LYCAIKOWRPUZTN-UHFFFAOYSA-N	1.45e-11		1.6
chloroethene	62.5	C2H3Cl	unsaturated halogen-containing hydrocarbon (halogens separated)	ClC=C	InChI=1S/C2H3Cl/c1-2-3/h2H,1H2	BZHJMEDXRYGGRV-UHFFFAOYSA-N	7.55e-12	0.2		2.54e-12	-325		289	600	2.45e-19		2					3.9e-16	0.26		1.4e-13	1740	266	367	1.27e-10	0.1
1,1-difluoroethene	64.03	C2H2F2	unsaturated halogen-containing hydrocarbon (halogens separated)	FC(=C)F	InChI=1S/C2H2F2/c1-2(3)4/h1H2	BQCIDUSAKPWEOX-UHFFFAOYSA-N	2.68e-12	0.15		1.44e-12	-185.216012959221		253	328	6.230000000000001e-21	0.2		4.91e-16	3360	236	308	1.3e-16	0.5
2-fluoroethanol	64.06	C2H5OF	saturated halogen-containing oxygenate (halogens separated)	OCCF	InChI=1S/C2H5FO/c3-1-2-4/h4H,1-2H2	GGDYAKVUZMZKRV-UHFFFAOYSA-N	1.5e-12	0.2		4.57e-12	330		238	355															2e-11	0.25		6.59e-11	351		273	363
chloroethane	64.51	C2H5Cl	haloalkane (separated)	CCCl	InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3	HRYZWHHZPQKTII-UHFFFAOYSA-N	3.7e-13	0.25		4.25e-12	727		220	400															8.32e-12	0.1		2.41e-11	316		298	550
1,1-difluoroethane	66.05	C2H4F2	haloalkane (multiple)	CC(F)F	InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3	NPNPZTNLOVBDOC-UHFFFAOYSA-N	3.6e-14	0.15		1.25e-12	1070		210	300															2.49e-13		1.6	6.74e-12	982		280	360
1,2-difluoroethane	66.05	C2H4F2	haloalkane (separated)	FCCF	InChI=1S/C2H4F2/c3-1-2-4/h1-2H2	AHFMSNDOYCFEPH-UHFFFAOYSA-N	1e-13	0.15		1.5e-12	800		210	300															7e-13		1.6	2.5e-11	1065		280	360
nitroethene	73.05	C2H3NO2	unsaturated nitro compound	[O-][N+](=O)C=C	InChI=1S/C2H3NO2/c1-2-3(4)5/h2H,1H2	RPMXALUWKZHYOV-UHFFFAOYSA-N	1.2e-12	0.33
N-nitrosodimethylamine	74.08	C2H6N2O	amine	O=NN(C)C	InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3	UMFJAHHVKNCGLG-UHFFFAOYSA-N	2.3e-12	0.3														1.47e-16	0.16
nitroethane	75.07	C2H5NO2	nitro organic	[O-][N+](=O)CC	InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3	MCSAJNNLRCFZED-UHFFFAOYSA-N	7.1e-14	0.3		1.7e-12	934		253	400															1.9e-13	0.21
ethyl nitrite	75.07	C2H5NO2	nitrite	CCON=O	InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3	QQZWEECEMNQSTG-UHFFFAOYSA-N	6.7e-13	0.3
peracetic acid	76.05	C2H4O3	saturated mixed oxygenate	CC(=O)OO	InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3	KFSLWBXXFJQRDL-UHFFFAOYSA-N	3e-14		2
methyl carbonofluoridate	78.04	C2H3O2F	saturated halogen-containing oxygenate (halogens separated)	COC(=O)F	InChI=1S/C2H3FO2/c1-5-2(3)4/h1H3	YGJMWVCEUNWDOU-UHFFFAOYSA-N	2.55e-14	0.25		2.12e-13	631		253	328
2-chloroacetaldehyde	78.5	C2H3OCl	saturated halogen-containing oxygenate (multiple halogens)	ClCC=O	InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2	QSKPIOLLBIHNAC-UHFFFAOYSA-N	3.1e-12	0.2																					1.31e-11	0.2
2,2-difluoroacetaldehyde	80.03	C2H2OF2	saturated halogen-containing oxygenate (multiple halogens)	O=CC(F)F	InChI=1S/C2H2F2O/c3-2(4)1-5/h1-2H	DKNMRIXYSHIIGC-UHFFFAOYSA-N	1.6e-12	0.25														5.9e-17	0.29						5.6e-12	0.18
2-chloroethanol	80.51	C2H5OCl	saturated halogen-containing oxygenate (halogens separated)	OCCCl	InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2	SZIFAVKTNFCBPC-UHFFFAOYSA-N	1.28e-12	0.3																					3.1e-11	0.35
trifluoroethene	82.02	C2HF3	unsaturated halogen-containing hydrocarbon (halogens separated)	FC=C(F)F	InChI=1S/C2HF3/c3-1-2(4)5/h1H	MIZLGWKEZAPEFJ-UHFFFAOYSA-N	8.13e-12	0.15		2.89e-12	-307.889129815142		253	328	9.76e-20	0.2		5.7e-16	2580	236	308	2e-16	0.5
difluoro(methoxy)methane	82.05	C2H4OF2	saturated halogen-containing oxygenate (multiple halogens)	COC(F)F	InChI=1S/C2H4F2O/c1-5-2(3)4/h2H,1H3	CGZAMBNIGLUBRY-UHFFFAOYSA-N	3.5e-14	0.26		6e-12	1530		253	460
fluoro(fluoromethoxy)methane	82.05	C2H4OF2	saturated halogen-containing oxygenate (multiple halogens)	FCOCF	InChI=1S/C2H4F2O/c3-1-5-2-4/h1-2H2	SGAMQLNREKTWEK-UHFFFAOYSA-N	6e-14																						4.6e-13	0.3
2,2-difluoroethanol	82.05	C2H4OF2	saturated halogen-containing oxygenate (multiple halogens)	OCC(F)F	InChI=1S/C2H4F2O/c3-2(4)1-5/h2,5H,1H2	VOGSDFLJZPNWHY-UHFFFAOYSA-N	2.7e-13	0.1		3.98e-14	-578	4.25	220	370															2.9e-12	0.21		2.53e-11	646		273	363
1,1,1-trifluoroethane	84.04	C2H3F3	haloalkane (multiple)	CC(F)(F)F	InChI=1S/C2H3F3/c1-2(3,4)5/h1H3	UJPMYEOUBPIPHQ-UHFFFAOYSA-N	1.2e-15	0.15		9.2e-13	1970		220	300															3.2e-17		3	8.4e-12	3720		280	370
1,1,2-trifluoroethane	84.04	C2H3F3	haloalkane (multiple)	FCC(F)F	InChI=1S/C2H3F3/c3-1-2(4)5/h2H,1H2	WGZYQOSEVSXDNI-UHFFFAOYSA-N	1.5e-14	0.25		3.3e-12	1610		270	330															4.99e-14		3	7.77e-12	1504		280	370
N,N-dimethylnitramide	90.08	C2H6N2O2	amine	CN([N+](=O)[O-])C	InChI=1S/C2H6N2O2/c1-3(2)4(5)6/h1-2H3	XRWKADIRZXTTLH-UHFFFAOYSA-N	3.5e-12	0.31																					1.9e-11			1.44e-10	603		273	353
ethyl nitrate	91.07	C2H5NO3	nitrate	[O-][N+](=O)OCC	InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3	IDNUEBSJWINEMI-UHFFFAOYSA-N	1.8e-13		2	6.7e-13	395		230	300															4.7e-12		1.6
2-chloro-2-fluoroacetaldehyde	96.49	C2H2OFCl	saturated halogen-containing oxygenate (multiple halogens)	FC(C=O)Cl	InChI=1S/C2H2ClFO/c3-2(4)1-5/h1-2H	AVAHZUUYBFUOPN-UHFFFAOYSA-N	2.1e-12	0.25																					1e-11	0.3
(Z)-1,2-dichloroethene	96.94	C2H2Cl2	unsaturated halogen-containing hydrocarbon (halogens separated)	Cl/C=C\Cl	InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-	KFUSEUYYWQURPO-UPHRSURJSA-N	2.26e-12	0.22		1.78e-12	-70		240	400	4.77e-21	0.15		1.19e-15	3704	315	382	1.5e-16	0.4						8.9e-11	0.15		6.09e-12	-799		298	348
(E)-1,2-Dichloroethene	96.94	C2H2Cl2	unsaturated halogen-containing hydrocarbon (halogens separated)	Cl/C=C/Cl	InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+	KFUSEUYYWQURPO-OWOJBTEDSA-N	2.16e-12	0.15		9.96e-13	-230		240	720	9.1e-20	0.17		1.05e-15	2788	301	394	1.11e-16		1.75	7.8e-13	2640	293	373	7.9e-11	0.15		2.6e-12	-1018		298	348
1,1-dichloroethene	96.94	C2H2Cl2	unsaturated halogen-containing hydrocarbon (halogens separated)	ClC(=C)Cl	InChI=1S/C2H2Cl2/c1-2(3)4/h1H2	LGXVIGDEPROXKC-UHFFFAOYSA-N	1.05e-11	0.1		2.17e-12	-470		240	750	4.9e-21	0.41						1.53e-15	0.25						1.34e-10	0.25		1.07e-11	-758		298	348
2,2,2-trifluoroacetaldehyde	98.02	C2HOF3	saturated halogen-containing oxygenate (multiple halogens)	O=CC(F)(F)F	InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H	JVTSHOJDBRTPHD-UHFFFAOYSA-N	5.8e-13	0.16		2.05e-12	378		252	373															2.1e-12	0.19
1,1-dichloroethane	98.96	C2H4Cl2	haloalkane (multiple)	CC(Cl)Cl	InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3	SCYULBFZEHDVBN-UHFFFAOYSA-N	2.7e-13	0.15		2e-12	596		294	800															1.29e-12	0.1		3.7e-11	1001		293	378
1,2-dichloroethane	98.96	C2H4Cl2	haloalkane (separated)	ClCCCl	InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2	WSLDOOZREJYCGB-UHFFFAOYSA-N	2.4e-13	0.15		8.69e-12	1070		290	360															1.45e-12	0.1		1.99e-11	777		298	529
tetrafluoroethene	100.02	C2F4	unsaturated halogen-containing hydrocarbon (halogens separated)	FC(=C(F)F)F	InChI=1S/C2F4/c3-1(4)2(5)6	BFKJFAAPBSQJPD-UHFFFAOYSA-N	1.04e-11	0.15		3.84e-12	-297		250	500
trifluoro(methoxy)methane	100.04	C2H3OF3	saturated halogen-containing oxygenate (multiple halogens)	COC(F)(F)F	InChI=1S/C2H3F3O/c1-6-2(3,4)5/h1H3	JRHMNRMPVRXNOS-UHFFFAOYSA-N	1.2e-14	0.1		1.84e-12	1500		268	381															1.3e-13	0.31
2,2,2-trifluoroethanol	100.04	C2H3OF3	saturated halogen-containing oxygenate (multiple halogens)	OCC(F)(F)F	InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2	RHQDFWAXVIIEBN-UHFFFAOYSA-N	1.05e-13	0.15		2e-12	875		250	430															6.3e-13	0.1		7.5e-12	739		273	363
1-chloro-1,1-difluoroethane	100.5	C2H3F2Cl	haloalkane (multiple)	CC(Cl)(F)F	InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3	BHNZEZWIUMJCGF-UHFFFAOYSA-N	3e-15	0.2		8.5e-13	1685		220	300															4.1e-16		1.4	1.4e-12	2420		296	440
1,1,2,2-tetrafluoroethane	102.03	C2H2F4	haloalkane (multiple)	FC(C(F)F)F	InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H	WXGNWUVNYMJENI-UHFFFAOYSA-N	6.1e-15	0.25		1.4e-12	1620		290	360															2.2e-15		1.6	7.9e-12	2440		280	360
1,1,1,2-tetrafluoroethane	102.03	C2H2F4	haloalkane (multiple)	FCC(F)(F)F	InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2	LVGUZGTVOIAKKC-UHFFFAOYSA-N	4.6e-15	0.15		4.9e-13	1395		220	300															1.4e-15	0.26		1.17e-12	1996		250	330
bromoethane	108.97	C2H5Br	haloalkane (separated)	CCBr	InChI=1S/C2H5Br/c1-2-3/h2H2,1H3	RDHPKYGYEGBMSE-UHFFFAOYSA-N	3.3e-13	0.25		2.25e-12	576		230	300															8.79e-12	0.28		3.17e-11	382.819701660731		221	527
2,2-dichloroacetaldehyde	112.94	C2H2OCl2	saturated halogen-containing oxygenate (multiple halogens)	O=CC(Cl)Cl	InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H	NWQWQKUXRJYXFH-UHFFFAOYSA-N	2.4e-12	0.2																					1.31e-11	0.2
trifluoromethyl formate	114.02	C2HO2F3	saturated halogen-containing oxygenate (multiple halogens)	O=COC(F)(F)F	InChI=1S/C2HF3O2/c3-2(4,5)7-1-6/h1H	XZHNVYDCJNNJEQ-UHFFFAOYSA-N	1.63e-14	0.25		1.17e-12	1274		242	328															9.8e-15	0.26
trifluoroacetic acid	114.02	C2HO2F3	saturated halogen-containing oxygenate (multiple halogens)	OC(=O)C(F)(F)F	InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)	DTQVDTLACAAQTR-UHFFFAOYSA-N	1.24e-13	0.5		1.24e-13	0		283	348
2-chloro-2,2-difluoroacetaldehyde	114.48	C2HOF2Cl	saturated halogen-containing oxygenate (multiple halogens)	O=CC(Cl)(F)F	InChI=1S/C2HClF2O/c3-2(4,5)1-6/h1H	PRGCVNDIGVIGBQ-UHFFFAOYSA-N	8.2e-13	0.25																					4.4e-12	0.3
2,2,2-trifluoroethane-1,1-diol	116.04	C2H3O2F3	saturated halogen-containing oxygenate (multiple halogens)	OC(C(F)(F)F)O	InChI=1S/C2H3F3O2/c3-2(4,5)1(6)7/h1,6-7H	VGJWVEYTYIBXIA-UHFFFAOYSA-N	1.2e-13	0.3																					5.8e-13	0.34
1-chloro-1,2,2-trifluoroethene	116.47	C2F3Cl	unsaturated halogen-containing hydrocarbon (halogens separated)	FC(=C(F)F)Cl	InChI=1S/C2ClF3/c3-1(4)2(5)6	UUAGAQFQZIEFAH-UHFFFAOYSA-N	7.4e-12	0.2		1.06e-12	-580		297	364
1,1-dichloro-1-fluoroethane	116.95	C2H3FCl2	haloalkane (multiple)	CC(Cl)(Cl)F	InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3	FRCHKSNAZZFGCA-UHFFFAOYSA-N	5.8e-15	0.15		8.1e-13	1470		220	300															2.1e-15	0.26		1.7e-12	2000		298	376
difluoromethoxy(difluoro)methane	118.03	C2H2OF4	saturated halogen-containing oxygenate (multiple halogens)	FC(OC(F)F)F	InChI=1S/C2H2F4O/c3-1(4)7-2(5)6/h1-2H	IOCGMLSHRBHNCM-UHFFFAOYSA-N	2.4e-15	0.1		1.1e-12	1830		251	314															5.91e-16	0.3
2-chloro-1,1,1-trifluoroethane	118.49	C2H2F3Cl	haloalkane (multiple)	ClCC(F)(F)F	InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2	CYXIKYKBLDZZNW-UHFFFAOYSA-N	1.4e-14		1.8	4.9e-13	1065		260	380															6.5e-15	0.18		1.83e-12	1680		296	500
pentafluoroethane	120.02	C2HF5	haloalkane (multiple)	FC(C(F)(F)F)F	InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H	GTLACDSXYULKMZ-UHFFFAOYSA-N	1.9e-15	0.2		4.4e-13	1630		220	300															2.6e-16		1.6
peroxyacetyl nitrate	121.05	C2H3NO5	PAN compound	[O-][N+](=O)OOC(=O)C	InChI=1S/C2H3NO5/c1-2(4)7-8-3(5)6/h1H3	VGQXTTSVLMQFHM-UHFFFAOYSA-N	3e-14
2,2-dichloro-2-fluoroacetaldehyde	130.93	C2HOFCl2	saturated halogen-containing oxygenate (multiple halogens)	O=CC(Cl)(Cl)F	InChI=1S/C2HCl2FO/c3-2(4,5)1-6/h1H	LAVNLOJEYZYMFK-UHFFFAOYSA-N	1.2e-12	0.25																					5.9e-11	0.31
trichloroethene	131.39	C2HCl3	unsaturated halogen-containing hydrocarbon (halogens separated)	ClC=C(Cl)Cl	InChI=1S/C2HCl3/c3-1-2(4)5/h1H	XSTXAVWGXDQKEL-UHFFFAOYSA-N	2e-12	0.26		3e-13	-565		230	300				1.6e-10	7842	334	388	3.7e-16	0.49		8.1e-13	2295	278	367	7.7e-11	0.25		4.6e-12	-846		298	348
1,1,1-trichloroethane	133.4	C2H3Cl3	haloalkane (multiple)	CC(Cl)(Cl)Cl	InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3	UOCLXMDMGBRAIB-UHFFFAOYSA-N	9.5e-15	0.15		1.2e-12	1440		240	300															9e-15	0.2		1.09e-12	1430		250	430
1,1,2-trichloroethane	133.4	C2H3Cl3	haloalkane (multiple)	ClCC(Cl)Cl	InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2	UBOXGVDOUJQMTN-UHFFFAOYSA-N	1.9e-13	0.3		3.55e-12	868		277	850															8.66e-14			1.32e-11	1498		273	368
1,2-dichloro-1,1-difluoroethane	134.94	C2H2F2Cl2	haloalkane (multiple)	ClCC(Cl)(F)F	InChI=1S/C2H2Cl2F2/c3-1-2(4,5)6/h1H2	SKDFWEPBABSFMG-UHFFFAOYSA-N	1.7e-14	0.25		3.5e-12	1585		250	350
1,1-dichloro-1,2-difluoroethane	134.94	C2H2F2Cl2	haloalkane (multiple)	FCC(Cl)(Cl)F	InChI=1S/C2H2Cl2F2/c3-2(4,6)1-5/h1H2	OIQOUHIUUREZOM-UHFFFAOYSA-N	1.23e-14	0.15		8.2e-13	1250		298	370
difluoromethoxy(trifluoro)methane	136.02	C2HOF5	saturated halogen-containing oxygenate (multiple halogens)	FC(OC(F)(F)F)F	InChI=1S/C2HF5O/c3-1(4)8-2(5,6)7/h1H	ACYQYBAHTSKBLM-UHFFFAOYSA-N	4.9e-16	0.2		4.6e-13	2040		298	393															1.9e-17	0.21
2-chloro-1,1,1,2-tetrafluoroethane	136.48	C2HF4Cl	haloalkane (multiple)	FC(C(F)(F)F)Cl	InChI=1S/C2HClF4/c3-1(4)2(5,6)7/h1H	BOUGCJDAQLKBQH-UHFFFAOYSA-N	8.7e-15		1.6	3.5e-13	1105		210	300															2.7e-15	0.26		1.1e-12	1800		270	380
hexafluoroethane	138.01	C2F6	haloalkane (multiple)	FC(C(F)(F)F)(F)F	InChI=1S/C2F6/c3-1(4,5)2(6,7)8	WMIYKQLTONQJES-UHFFFAOYSA-N
2-bromo-1,1-difluoroethene	142.93	C2HF2Br	unsaturated halogen-containing hydrocarbon (halogens separated)	BrC=C(F)F	InChI=1S/C2HBrF2/c3-1-2(4)5/h1H	QZGNGBWAMYFUST-UHFFFAOYSA-N	4.5e-12	0.1		1.3e-12	-370		250	370
2,2,2-trichloroacetaldehyde	147.39	C2HOCl3	saturated halogen-containing oxygenate (multiple halogens)	O=CC(Cl)(Cl)Cl	InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H	HFFLGKNGCAIQMO-UHFFFAOYSA-N	8e-13	0.25		1.8e-12	240		230	420															6.4e-12	0.25
2,2,2-trichloroethanol	149.4	C2H3OCl3	saturated halogen-containing oxygenate (multiple halogens)	OCC(Cl)(Cl)Cl	InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2	KPWDGTGXUYRARH-UHFFFAOYSA-N	2.5e-13	0.3																					3e-12	0.33
1,2-dichloro-1,1,2-trifluoroethane	152.93	C2HF3Cl2	haloalkane (multiple)	FC(C(Cl)(F)F)Cl	InChI=1S/C2HCl2F3/c3-1(5)2(4,6)7/h1H	YMRMDGSNYHCUCL-UHFFFAOYSA-N	1.2e-14		2	8.4e-13	1255		298	460															5.09e-15			1.4e-11	2360		263	313
2,2-dichloro-1,1,1-trifluoroethane	152.93	C2HF3Cl2	haloalkane (multiple)	ClC(C(F)(F)F)Cl	InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H	OHMHBGPWCHTMQE-UHFFFAOYSA-N	3.6e-14	0.2		6.6e-13	870		210	300															1.28e-14	0.26		4.4e-12	1740		270	380
1-chloro-1,1,2,2,2-pentafluoroethane	154.47	C2F5Cl	haloalkane (multiple)	FC(C(F)(F)F)(Cl)F	InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8	RFCAUADVODFSLZ-UHFFFAOYSA-N
iodoethane	155.97	C2H5I	haloalkane (separated)	CCI	InChI=1S/C2H5I/c1-2-3/h2H2,1H3	HVTICUPFWKNHNG-UHFFFAOYSA-N	3.4e-13	0.25		5.7e-12	840		297	372								2.4e-13	0.17						1.97e-11	0.38		6.65e-11	363		370	450
1-bromo-1,2,2-trifluoroethene	160.92	C2F3Br	unsaturated halogen-containing hydrocarbon (halogens separated)	FC(=C(F)F)Br	InChI=1S/C2BrF3/c3-1(4)2(5)6	AYCANDRGVPTASA-UHFFFAOYSA-N	7.6e-12	0.1		2e-12	-400		250	370
2-bromo-1,1,1-trifluoroethane	162.94	C2H2F3Br	haloalkane (multiple)	BrCC(F)(F)F	InChI=1S/C2H2BrF3/c3-1-2(4,5)6/h1H2	TZNJHEHAYZJBHR-UHFFFAOYSA-N	1.6e-14	0.25		1.4e-12	1340		280	460
tetrachloroethene	165.83	C2Cl4	unsaturated halogen-containing hydrocarbon (halogens separated)	ClC(=C(Cl)Cl)Cl	InChI=1S/C2Cl4/c3-1(4)2(5)6	CYTYCFOTNPOANT-UHFFFAOYSA-N	1.6e-13	0.26		3.5e-12	920		290	420				6e-4	14059.8430700212	369	409								6.6e-11	0.15
1,1,2,2-tetrachloroethane	167.85	C2H2Cl4	haloalkane (multiple)	ClC(C(Cl)Cl)Cl	InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H	QPFMBZIOSGYJDE-UHFFFAOYSA-N																							1.91e-13
1,1,2-trichloro-1,2-difluoroethane	169.39	C2HF2Cl3	haloalkane (multiple)	FC(C(Cl)(Cl)F)Cl	InChI=1S/C2HCl3F2/c3-1(6)2(4,5)7/h1H	BQNSLJQRJAJITR-UHFFFAOYSA-N	1.6e-14	0.25		7.85e-13	1155		270	340
1,2,2-trichloro-1,1-difluoroethane	169.39	C2HF2Cl3	haloalkane (multiple)	ClC(C(Cl)(F)F)Cl	InChI=1S/C2HCl3F2/c3-1(4)2(5,6)7/h1H	FQAMAOOEZDRHHB-UHFFFAOYSA-N	5.1e-14		1.6	8.1e-13	825		270	340
1,2-dichloro-1,1,2,2-tetrafluoroethane	170.92	C2F4Cl2	haloalkane (multiple)	FC(C(Cl)(F)F)(Cl)F	InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8	DDMOUSALMHHKOS-UHFFFAOYSA-N
2-bromo-1,1,1,2-tetrafluoroethane	180.93	C2HF4Br	haloalkane (multiple)	FC(C(F)(F)F)Br	InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H	RZXZIZDRFQFCTA-UHFFFAOYSA-N	1.7e-14		1.6	8.1e-13	1155		279	460
1,1,2-trichloro-1,2,2-trifluoroethane	187.38	C2F3Cl3	haloalkane (multiple)	FC(C(Cl)(F)F)(Cl)Cl	InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8	AJDIZQLSFPQPEY-UHFFFAOYSA-N
1,2-dibromoethane	187.86	C2H4Br2	haloalkane (separated)	BrCCBr	InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2	PAAZPARNPHGIKF-UHFFFAOYSA-N	2.2e-13	0.26		7.69e-12	1056		290	370															1.34e-12			2.51e-12	184	2	244	569
1-bromo-2-chloro-1,1,2-trifluoroethane	197.38	C2HF3ClBr	haloalkane (multiple)	FC(C(Br)(F)F)Cl	InChI=1S/C2HBrClF3/c3-2(6,7)1(4)5/h1H	KFTODZKBBUMDQB-UHFFFAOYSA-N	1.4e-14	0.3		8.4e-13	1220		315	372
2-bromo-2-chloro-1,1,1-trifluoroethane	197.38	C2HF3ClBr	haloalkane (multiple)	ClC(C(F)(F)F)Br	InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H	BCQZXOMGPXTTIC-UHFFFAOYSA-N	4.6e-14		1.6	1.2e-12	970		290	460															2.01e-14	0.15
pentachloroethane	202.29	C2HCl5	haloalkane (multiple)	ClC(C(Cl)(Cl)Cl)Cl	InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H	BNIXVQGCZULYKV-UHFFFAOYSA-N																							5.2e-14
1,1,2,2-tetrachloro-1,2-difluoroethane	203.83	C2F2Cl4	haloalkane (multiple)	FC(C(Cl)(Cl)F)(Cl)Cl	InChI=1S/C2Cl4F2/c3-1(4,7)2(5,6)8	UGCSPKPEHQEOSR-UHFFFAOYSA-N
1,2-dibromo-1,1,2,2-tetrafluoroethane	259.82	C2F4Br2	haloalkane (multiple)	FC(C(Br)(F)F)(Br)F	InChI=1S/C2Br2F4/c3-1(5,6)2(4,7)8	KVBKAPANDHPRDG-UHFFFAOYSA-N
allene	40.06	C3H4	allene	C=C=C	InChI=1S/C3H4/c1-3-2/h1-2H2	IYABWNGZIDDRAK-UHFFFAOYSA-N	9.82e-12	0.2		7.66e-12	-74		295	500	1.85e-19	0.4		1.54e-15	2690	231	298								4.38e-10	0.1
propyne	40.06	C3H4	alkyne	CC#C	InChI=1S/C3H4/c1-3-2/h1H,2H3	MWWATHDPGQKSAR-UHFFFAOYSA-N	5.4e-12	0.2							1.43e-20							2.1e-16		1.5	1.25e-11	3284	295	473
cyclopropane	42.08	C3H6	cyclic alkane	C1CC1	InChI=1S/C3H6/c1-2-3-1/h1-3H2	LVZWSLJZHVFIQJ-UHFFFAOYSA-N	7.6e-14	0.3		6e-12	1300		250	492															1.4e-13	0.29		1.4e-10	2074		300	450
propene	42.08	C3H6	terminal monoalkene	CC=C	InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3	QQONPFPTGQHPMA-UHFFFAOYSA-N	2.44e-11	0.15		1.2e-11	-210	-0.62	165	608	1.05e-17		1.4	5.77e-15	1880	230	370	9.5e-15		1.6	4.6e-13	1155	290	430	2.7e-10		2
propane	44.1	C3H8	normal alkane	CCC	InChI=1S/C3H8/c1-3-2/h3H2,1-2H3	ATUOYWHBWRKTHZ-UHFFFAOYSA-N	1.11e-12	0.1		2e-12	172	1.76	190	1294								9.2e-18	0.3						1.4e-10	0.15		1.4e-10	0		200	700
acrolein	56.06	C3H4O	unsaturated aldehyde	C=CC=O	InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2	HGINCPLSRVDWNT-UHFFFAOYSA-N	2.17e-11	0.2		7.1e-12	-333		243	373	2.8e-19	0.15						1.1e-15	0.36						2.23e-10	0.15
methyl ketene	56.06	C3H4O	ketene	CC=C=O	InChI=1S/C3H4O/c1-2-3-4/h2H,1H3	UYLUJGRCKKSWHS-UHFFFAOYSA-N	7.2e-11	0.5
2-propyn-1-ol	56.06	C3H4O	unsaturated alcohol	OCC#C	InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2	TVDSBUOJIPERQY-UHFFFAOYSA-N	2.05e-11	0.3																					3.49e-10	0.19
oxetane	58.08	C3H6O	ether	C1CCO1	InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2	AHHWIHXENZJRFG-UHFFFAOYSA-N	1.03e-11	0.25
acetone	58.08	C3H6O	ketone	CC(=O)C	InChI=1S/C3H6O/c1-3(2)4/h1-2H3	CSCPPACGZOOCGX-UHFFFAOYSA-N	1.87e-13	0.2		1.97e-14	-678	3.88	199	1355															2.1e-12		1.4	1.5e-11	590		215	300
methyl oxirane	58.08	C3H6O	ether	CC1CO1	InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3	GOOHAUXETOMSMM-UHFFFAOYSA-N	4.67e-13	0.5		4.67e-13	-4.1158458e-10		261	335															3e-11	0.3
propanal	58.08	C3H6O	aldehyde	CCC=O	InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3	NBBJYMSMWIIQGU-UHFFFAOYSA-N	1.99e-11	0.15		6.63e-13	-1018	1.99	240	1288								6.3e-15		1.4					1.25e-10	0.2		2.8e-11	-453		265	381
methoxyethene	58.08	C3H6O	unsaturated ether	COC=C	InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3	XJRBAMWJDBPFIM-UHFFFAOYSA-N	3.4e-11	0.3		6.1e-12	-511		299	427								7.2e-13	0.4
2-propen-1-ol	58.08	C3H6O	unsaturated alcohol	OCC=C	InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2	XXROGKLTLUQVRX-UHFFFAOYSA-N	5e-11	0.16		5.7e-12	-650		231	373	1.6e-17	0.19						1.3e-14	0.31		4.8e-14	378	273	363	2.85e-10	0.3
3-fluoropropene	60.07	C3H5F	unsaturated halogen-containing hydrocarbon (halogens separated)	FCC=C	InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2	QCMKXHXKNIOBBC-UHFFFAOYSA-N	1.44e-11	0.16		4.36e-12	-355.044215040715		250	430								3.9e-15			7.17e-12	2248	296	430	4.92e-11
2-propanol	60.1	C3H8O	alcohol or glycol	CC(O)C	InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3	KFZMGEQAYNKOFK-UHFFFAOYSA-N	5.24e-12	0.1		7.21e-13	-594	1.41	220	587								1.4e-15		2					8.7e-11	0.26
1-propanol	60.1	C3H8O	alcohol or glycol	CCCO	InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3	BDERNNFJNOPAEC-UHFFFAOYSA-N	5.86e-12	0.1		9.98e-13	-531	1.86	237	753															1.6e-10		1.4	2.7e-11	-525		270	350
methoxyethane	60.1	C3H8O	ether	COCC	InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3	XOBKSJJDNFUZPF-UHFFFAOYSA-N	6.56e-12	0.25		1.7e-13	-1095	3.26	276	753								7.81e-16	0.5						2.92e-10	0.4		2.92e-10	0		274	345
2-fluoropropane	62.09	C3H7F	haloalkane (separated)	CC(F)C	InChI=1S/C3H7F/c1-3(2)4/h3H,1-2H3	PRNZBCYBKGCOFI-UHFFFAOYSA-N	5.8e-13	0.21		3e-12	480		288	394
methylglyoxal	72.06	C3H4O2	alpha-dicarbonyl	O=CC(=O)C	InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3	AIJULSRZWUXGPQ-UHFFFAOYSA-N	1.19e-11	0.2		2.27e-13	-1183	2	211	500								5e-16		2					5e-11	0.4
glycidaldehyde	72.06	C3H4O2	saturated mixed oxygenate	C1OC1C=O	InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2	IWYRWIUNAVNFPE-UHFFFAOYSA-N	1.6e-11	0.4
acrylic acid	72.06	C3H4O2	unsaturated non-aromatic oxygenate	OC(=O)C=C	InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)	NIXOWILDQLNWCW-UHFFFAOYSA-N	1.7e-11								7.05e-19	0.15													3.7e-10	0.2
N,N-dimethylformamide	73.09	C3H7NO	amine	O=CN(C)C	InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3	ZMXDDKWLCZADIW-UHFFFAOYSA-N	1.13e-11	0.35		7.83e-13	-794		260	295								4.8e-14	0.3		8.8e-12	1553	273	353	1.7e-10	0.29
N-methylacetamide	73.09	C3H7NO	amine	CNC(=O)C	InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)	OHLUUHNLEMFGTQ-UHFFFAOYSA-N	5.29e-12	0.15		1.02e-12	-490		300	384															9e-11	0.25
1,3-dioxolane	74.08	C3H6O2	ether	C1OCCO1	InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2	WNXJIVFYUVYPPR-UHFFFAOYSA-N	1e-11	0.4																					1.65e-10	0.15
hydroxyacetone	74.08	C3H6O2	alcohol ketone	CC(=O)CO	InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3	XLSMFKSTNGKWQX-UHFFFAOYSA-N	5.87e-12	0.3		1.44e-13	-1110	2.63	230	830															5.76e-11	0.15		1.6e-11	-381.5		281	350
2-hydroxypropanal	74.08	C3H6O2	saturated mixed oxygenate	CC(C=O)O	InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3	BSABBBMNWQWLLU-UHFFFAOYSA-N	1.7e-11		1.6
propanoic acid	74.08	C3H6O2	carboxylic acid	CCC(=O)O	InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)	XBDQKXXYIPTUBI-UHFFFAOYSA-N	1.2e-12		1.6	1.2e-12			290	450															4.7e-12	0.3
ethyl formate	74.08	C3H6O2	ester	CCOC=O	InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3	WBJINCZRORDGAQ-UHFFFAOYSA-N	8.75e-13	0.25		8.1e-14	-713	2	243	372															1.02e-11	0.2
methyl acetate	74.08	C3H6O2	ester	COC(=O)C	InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3	KXKVLQRXCPHEJC-UHFFFAOYSA-N	3.35e-13	0.2		6.05e-15	-1205	4.47	240	1371															2.6e-12	0.2		8.66e-12	359		265	383
3-hydroxypropanal	74.08	C3H6O2	saturated mixed oxygenate	OCCC=O	InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2	AKXKFZDCRYJKTF-UHFFFAOYSA-N	1.99e-11	0.4
1-fluoroacetone	76.07	C3H5OF	saturated halogen-containing oxygenate (multiple halogens)	CC(=O)CF	InChI=1S/C3H5FO/c1-3(5)2-4/h2H2,1H3	MSWVMWGCNZQPIA-UHFFFAOYSA-N	2.15e-13	0.25																					8.3e-13	0.25
1,2-propanediol	76.09	C3H8O2	alcohol or glycol	OCC(O)C	InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3	DNIAPMSPPWPWGF-UHFFFAOYSA-N	2.1e-11		1.6
2-methoxyethanol	76.09	C3H8O2	alcohol or glycol ether	COCCO	InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3	XNWFRZJHXBZDAG-UHFFFAOYSA-N	1.2e-11	0.17		5.4e-13	-938	2	240	440
dimethoxymethane	76.09	C3H8O2	ether	COCOC	InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3	NKDDWNXOKDWJAK-UHFFFAOYSA-N	4.54e-12	0.15		2.74e-14	-1532	4.62	231	617															1.4e-10	0.29
2-chloro-1-propene	76.52	C3H5Cl	unsaturated halogen-containing hydrocarbon (halogens separated)	CC(=C)Cl	InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3	PNLQPWWBHXMFCA-UHFFFAOYSA-N									1.11e-19	0.3		1.7e-14	3548	294	393
3-chloro-1-propene	76.52	C3H5Cl	unsaturated halogen-containing hydrocarbon (halogens separated)	ClCC=C	InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2	OSDWBNJEKMUWAV-UHFFFAOYSA-N	1.69e-11			2.82e-12	-540		253	371	1.79e-18	0.39		1e-15	1885	278	353	5.52e-16	0.15						1.7e-10
2-chloropropane	78.54	C3H7Cl	haloalkane (separated)	CC(Cl)C	InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3	ULYZAYCEDJDHCC-UHFFFAOYSA-N	6.9e-13	0.15		2.35e-12	365		295	353															1.97e-11	0.1		3.52e-11	184		298	529
1-chloropropane	78.54	C3H7Cl	haloalkane (separated)	CCCCl	InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3	SNMVRZFUUCLYTO-UHFFFAOYSA-N	9.8e-13	0.15		5.8e-12	530		295	353															4.99e-11	0.15		6.73e-12	-597	1.81	298	550
3-nitropropene	87.08	C3H5NO2	unsaturated nitro compound	[O-][N+](=O)CC=C	InChI=1S/C3H5NO2/c1-2-3-4(5)6/h2H,1,3H2	VLISOFDTMSFZPP-UHFFFAOYSA-N	1.22e-11	0.3
pyruvic acid	88.06	C3H4O3	alcohol ketone	OC(=O)C(=O)C	InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)	LCTONWCANYUPML-UHFFFAOYSA-N	1.2e-13		1.6	4.9e-14	-280		260	380
2-nitropropane	89.09	C3H7NO2	nitro organic	CC([N+](=O)[O-])C	InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3	FGLBSLMDCBOPQK-UHFFFAOYSA-N	2.5e-13	0.25		2.2e-12	646		240	400
1-nitropropane	89.09	C3H7NO2	nitro organic	[O-][N+](=O)CCC	InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3	JSZOAYXJRCEYSX-UHFFFAOYSA-N	3.6e-13	0.2		3.8e-12	700		240	400															9.9e-12	0.2
n-propyl nitrite	89.09	C3H7NO2	nitrite	CCCON=O	InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3	KAOQVXHBVNKNHA-UHFFFAOYSA-N	1.1e-12	0.27
1,3,5-trioxane	90.08	C3H6O3	ether	O1COCOC1	InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2	BGJSXRVXTHVRSN-UHFFFAOYSA-N	5.4e-12	0.15		1.5e-11	302		292	597															1.02e-10	0.15
dimethyl carbonate	90.08	C3H6O3	ester	COC(=O)OC	InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3	IEJIGPNLZYLLBP-UHFFFAOYSA-N	3.26e-13	0.25		5.68e-14	-525	2	252	370															2.3e-12	0.26
methoxymethyl formate	90.08	C3H6O3	alcohol or glycol ether ester	COCOC=O	InChI=1S/C3H6O3/c1-5-3-6-2-4/h2H,3H2,1H3	VKWJMTLAAJULGF-UHFFFAOYSA-N	1.7e-12	0.3		1.4e-12	-56		263	372
chloroacetone	92.52	C3H5OCl	saturated halogen-containing oxygenate (multiple halogens)	CC(=O)CCl	InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3	BULLHNJGPPOUOX-UHFFFAOYSA-N	4.4e-13	0.25																					1.9e-12	0.26
1-chloro-2-methoxyethane	94.54	C3H7OCl	saturated halogen-containing oxygenate (halogens separated)	COCCCl	InChI=1S/C3H7ClO/c1-5-3-2-4/h2-3H2,1H3	XTIGGAHUZJWQMD-UHFFFAOYSA-N	4.75e-12	0.23																					1.3e-10	0.23
3,3,3-trifluoropropene	96.05	C3H3F3	unsaturated halogen-containing hydrocarbon (multiple halogens)	C=CC(F)(F)F	InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2	FDMFUZHCIRHGRG-UHFFFAOYSA-N	1.39e-12	0.15		8.58e-13	-143.752169614934		270	330	3.5e-19	0.29													9.02e-11	0.15
1,1,1-trifluoropropane	98.07	C3H5F3	haloalkane (multiple)	CCC(F)(F)F	InChI=1S/C3H5F3/c1-2-3(4,5)6/h2H2,1H3	KDWQLICBSFIDRM-UHFFFAOYSA-N	4.9e-14	0.25		3.7e-12	1290		240	370
isopropyl nitrate	105.09	C3H7NO3	nitrate	CC(O[N+](=O)[O-])C	InChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3	GAPFWGOSHOCNBM-UHFFFAOYSA-N	2.9e-13		1.6	6.2e-13	230		230	300															3.8e-12		2
n-propyl nitrate	105.09	C3H7NO3	nitrate	[O-][N+](=O)OCCC	InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3	JNTOKFNBDFMTIV-UHFFFAOYSA-N	5.8e-13	0.3		1.2e-12	168		298	368															2.2e-11		1.6
methyl 2,2-difluoroacetate	110.06	C3H4O2F2	saturated halogen-containing oxygenate (multiple halogens)	COC(=O)C(F)F	InChI=1S/C3H4F2O2/c1-7-3(6)2(4)5/h2H,1H3	CSSYKHYGURSRAZ-UHFFFAOYSA-N	1.33e-13	0.25																					2.05e-13	0.25		2.02e-11	1368		287	313
1,1-dichloropropene	110.97	C3H4Cl2	unsaturated halogen-containing hydrocarbon (halogens separated)	CC=C(Cl)Cl	InChI=1S/C3H4Cl2/c1-2-3(4)5/h2H,1H3	ZAIDIVBQUMFXEC-UHFFFAOYSA-N
2,3-dichloropropene	110.97	C3H4Cl2	unsaturated halogen-containing hydrocarbon (halogens separated)	ClCC(=C)Cl	InChI=1S/C3H4Cl2/c1-3(5)2-4/h1-2H2	FALCMQXTWHPRIH-UHFFFAOYSA-N	1.37e-11		1.7						4.62e-20	0.31						1.45e-15	0.3						1.38e-10	0.2
1,1,1-trifluoroacetone	112.05	C3H3OF3	saturated halogen-containing oxygenate (multiple halogens)	CC(=O)C(F)(F)F	InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3	FHUDAMLDXFJHJE-UHFFFAOYSA-N	1.1e-14		1.5																				9.2e-15	0.25
3,3,3-trifluoropropanal	112.05	C3H3OF3	saturated halogen-containing oxygenate (multiple halogens)	O=CCC(F)(F)F	InChI=1S/C3H3F3O/c4-3(5,6)1-2-7/h2H,1H2	UTMIEQASUFFADK-UHFFFAOYSA-N	2.7e-12		1.4	8.34e-12	334		263	371															1.8e-11	0.17
1,3-dichloropropane	112.99	C3H6Cl2	haloalkane (separated)	ClCCCCl	InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2	YHRUOJUYPBUZOS-UHFFFAOYSA-N																							1.1e-11
trans 1,3,3,3-tetrafluoropropene	114.04	C3H2F4	unsaturated halogen-containing hydrocarbon (multiple halogens)	F/C=C/C(F)(F)F	InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+	CDOOAUSHHFGWSA-OWOJBTEDSA-N	7.02e-13	0.15		9.01e-13	74.4191270027822		253	328	2.8100000000000003e-21	0.3													4.64e-11	0.13
2,3,3,3-tetrafluoropropene	114.04	C3H2F4	unsaturated halogen-containing hydrocarbon (multiple halogens)	FC(=C)C(F)(F)F	InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2	FXRLMCRCYDHQFW-UHFFFAOYSA-N	1.11e-12	0.15		1.15e-12	10		200	300	2.7700000000000004e-21	0.3						2.6e-17	0.3						7.37e-11	0.15		1.15e-11	-554		300	462
trifluoromethoxyethane	114.07	C3H5OF3	saturated halogen-containing oxygenate (multiple halogens)	CCOC(F)(F)F	InChI=1S/C3H5F3O/c1-2-7-3(4,5)6/h2H2,1H3	ZPVFXWAIPNKSLJ-UHFFFAOYSA-N	1.5e-13	0.33																					2.4e-12		1.6
1,1,1-trifluoro-2-methoxyethane	114.07	C3H5OF3	saturated halogen-containing oxygenate (multiple halogens)	COCC(F)(F)F	InChI=1S/C3H5F3O/c1-7-2-3(4,5)6/h2H2,1H3	OHLVGBXMHDWRRX-UHFFFAOYSA-N	6.39e-13	0.15		3.51e-12	508		263	353								5.3e-18		2					2.1e-11		1.5
3,3,3-trifluoro-1-propanol	114.07	C3H5OF3	saturated halogen-containing oxygenate (multiple halogens)	OCCC(F)(F)F	InChI=1S/C3H5F3O/c4-3(5,6)1-2-7/h7H,1-2H2	HDBGBTNNPRCVND-UHFFFAOYSA-N	9.6e-13	0.15		2.7e-12	305		250	430															1.73e-11	0.2		6.67e-11	403		273	363
acetonyl nitrate	119.08	C3H5NO4	oxygenate nitrate	CC(=O)CO[N+](=O)[O-]	InChI=1S/C3H5NO4/c1-3(5)2-8-4(6)7/h2H2,1H3	ISWXYJQANHQYSR-UHFFFAOYSA-N
3-bromo-1-propene	120.98	C3H5Br	unsaturated halogen-containing hydrocarbon (halogens separated)	BrCC=C	InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2	BHELZAPQIKSEDF-UHFFFAOYSA-N	1.75e-11	0.2		3.6e-12	-455		228	388	1.9e-18	0.37		3.47e-15	2233	288	328	3.5e-15	0.5		1.56e-12	1819	296	428	1.23e-10
2-nitrooxy-1-propanol	121.09	C3H7NO4	hydroxy nitrate	[O-][N+](=O)OC(CO)C	InChI=1S/C3H7NO4/c1-3(2-5)8-4(6)7/h3,5H,2H2,1H3	HGCMMKIIGJXXMW-UHFFFAOYSA-N	6.7e-12		1.6																				4.2e-11	0.31
1-nitrooxy-2-propanol	121.09	C3H7NO4	hydroxy nitrate	[O-][N+](=O)OCC(O)C	InChI=1S/C3H7NO4/c1-3(5)2-8-4(6)7/h3,5H,2H2,1H3	OMDFJTSKBNDDRM-UHFFFAOYSA-N	5.1e-12		1.6																				4.5e-11	0.31
2-bromopropane	122.99	C3H7Br	haloalkane (separated)	CC(Br)C	InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3	NAMYKGVDVNBCFQ-UHFFFAOYSA-N	7.58e-13	0.15		1.96e-12	283		210	335															2.71e-11
1-bromopropane	122.99	C3H7Br	haloalkane (separated)	CCCBr	InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3	CYNYIHKIEHGYOZ-UHFFFAOYSA-N	1e-12	0.26		3.91e-12	399		210	300															5.81e-11	0.2		5.41e-11	-21		221	436
1,1-dichloroacetone	126.97	C3H4OCl2	saturated halogen-containing oxygenate (multiple halogens)	ClC(C(=O)C)Cl	InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3	CSVFWMMPUJDVKH-UHFFFAOYSA-N	4e-13	0.25																					1.8e-13	0.28
methyl 2,2,2-trifluoroacetate	128.05	C3H3O2F3	saturated halogen-containing oxygenate (multiple halogens)	COC(=O)C(F)(F)F	InChI=1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3	VMVNZNXAVJHNDJ-UHFFFAOYSA-N	4.98e-14	0.25		3.23e-13	557		240	440															7.39e-14	0.21		4.37e-12	1216		287	313
1,1-dichloro-2-methoxyethane	128.99	C3H6OCl2	saturated halogen-containing oxygenate (multiple halogens)	COCC(Cl)Cl	InChI=1S/C3H6Cl2O/c1-6-2-3(4)5/h3H,2H2,1H3	QUCLHUUEEKVBGT-UHFFFAOYSA-N	2.1e-12	0.33																					4.8e-11	0.4
(E)-1-chloro-3,3,3-trifluoroprop-1-ene	130.5	C3H2F3Cl	unsaturated halogen-containing hydrocarbon (multiple halogens)	Cl/C=C/C(F)(F)F	InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1+	LDTMPQQAWUMPKS-OWOJBTEDSA-N	3.5e-13	0.1		9e-13	280		213	376	1.46e-21	0.3													5.22e-11	0.14
(Z)-1-chloro-3,3,3-trifluoroprop-1-ene	130.5	C3H2F3Cl	unsaturated halogen-containing hydrocarbon (multiple halogens)	Cl/C=C\C(F)(F)F	InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1-	LDTMPQQAWUMPKS-UPHRSURJSA-N	9.4e-13	0.1		3.67e-13	-280		213	376															6.26e-11	0.13
(Z)-1,2,3,3,3-pentafluoroprop-1-ene	132.03	C3HF5	unsaturated halogen-containing hydrocarbon (multiple halogens)	F/C=C(/C(F)(F)F)\F	InChI=1S/C3HF5/c4-1-2(5)3(6,7)8/h1H/b2-1-	DMUPYMORYHFFCT-UPHRSURJSA-N	1.3e-12	0.1		7.5e-13	-165		207	380															4.76e-11	0.15
(E)-1,2,3,3,3-pentafluoroprop-1-ene	132.03	C3HF5	unsaturated halogen-containing hydrocarbon (multiple halogens)	F/C=C(\C(F)(F)F)/F	InChI=1S/C3HF5/c4-1-2(5)3(6,7)8/h1H/b2-1+	DMUPYMORYHFFCT-OWOJBTEDSA-N	2.3e-12	0.3																					4.24e-11	0.15
1,1,2,2-tetrafluoro-1-methoxyethane	132.06	C3H4OF4	saturated halogen-containing oxygenate (multiple halogens)	COC(C(F)F)(F)F	InChI=1S/C3H4F4O/c1-8-3(6,7)2(4)5/h2H,1H3	YQQHEHMVPLLOKE-UHFFFAOYSA-N	2.2e-14	0.3		1.7e-12	1300		250	430															2.47e-13	0.15		5.55e-12	928		273	363
1,1,1,2-tetrafluoro-2-methoxyethane	132.06	C3H4OF4	saturated halogen-containing oxygenate (multiple halogens)	COC(C(F)(F)F)F	InChI=1S/C3H4F4O/c1-8-2(4)3(5,6)7/h2H,1H3	BEPCUGVFWAYLBF-UHFFFAOYSA-N	1.6e-13	0.15		2.05e-12	760		253	328
2,2,3,3-tetrafluoro-1-propanol	132.06	C3H4OF4	saturated halogen-containing oxygenate (multiple halogens)	OCC(C(F)F)(F)F	InChI=1S/C3H4F4O/c4-2(5)3(6,7)1-8/h2,8H,1H2	NBUKAOOFKZFCGD-UHFFFAOYSA-N	1.85e-13	0.38		1.31e-12	605		263	358															6.3e-13	0.1		9.9e-12	823		273	363
1,1,1,2,2-pentafluoropropane	134.05	C3H3F5	haloalkane (multiple)	FC(C(F)(F)C)(F)F	InChI=1S/C3H3F5/c1-2(4,5)3(6,7)8/h1H3	FDOPVENYMZRARC-UHFFFAOYSA-N	1.5e-15	0.1		4.2e-13	1680		298	370
1,1,2,3,3-pentafluoropropane	134.05	C3H3F5	haloalkane (multiple)	FC(C(F)F)C(F)F	InChI=1S/C3H3F5/c4-1(2(5)6)3(7)8/h1-3H	MWDWMQNTNBHJEI-UHFFFAOYSA-N	1.8e-14	0.25		1.8e-12	1375		240	380
1,1,1,3,3-pentafluoropropane	134.05	C3H3F5	haloalkane (multiple)	FC(CC(F)(F)F)F	InChI=1S/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2	MSSNHSVIGIHOJA-UHFFFAOYSA-N	6.9e-15	0.15		6e-13	1331		270	370															6.91e-15
1,1,2,2,3-pentafluoropropane	134.05	C3H3F5	haloalkane (multiple)	FCC(C(F)F)(F)F	InChI=1S/C3H3F5/c4-1-3(7,8)2(5)6/h2H,1H2	AWTOFSDLNREIFS-UHFFFAOYSA-N	7.7e-15	0.25		2.2e-12	1685		285	365
1,1,1,2,3-pentafluoropropane	134.05	C3H3F5	haloalkane (multiple)	FCC(C(F)(F)F)F	InChI=1S/C3H3F5/c4-1-2(5)3(6,7)8/h2H,1H2	ZDCWZRQSHBQRGN-UHFFFAOYSA-N	1.6e-14	0.2		1.1e-12	1250		240	380
1-bromo-2-methoxyethane	138.99	C3H7OBr	saturated halogen-containing oxygenate (halogens separated)	COCCBr	InChI=1S/C3H7BrO/c1-5-3-2-4/h2-3H2,1H3	YZUPZGFPHUVJKC-UHFFFAOYSA-N	6.3e-12	0.3																					1.79e-10	0.4
1,2,2,2-tetrafluoroethyl formate	146.04	C3H2O2F4	saturated halogen-containing oxygenate (multiple halogens)	O=COC(C(F)(F)F)F	InChI=1S/C3H2F4O2/c4-2(9-1-8)3(5,6)7/h1-2H	KZDGRPLANJMPEJ-UHFFFAOYSA-N	1.68e-14	0.25		8.84e-13	1181		253	328
2,2,3,4,4-pentafluorooxetane	148.03	C3HOF5	saturated halogen-containing oxygenate (multiple halogens)	FC1C(F)(F)OC1(F)F	InChI=1S/C3HF5O/c4-1-2(5,6)9-3(1,7)8/h1H	IELDRGPCKXVHLW-UHFFFAOYSA-N
2,2,3,3,3-pentafluoropropanal	148.03	C3HOF5	saturated halogen-containing oxygenate (multiple halogens)	O=CC(C(F)(F)F)(F)F	InChI=1S/C3HF5O/c4-2(5,1-9)3(6,7)8/h1H	IRPGOXJVTQTAAN-UHFFFAOYSA-N	5.8e-13	0.16		2.05e-12	378		252	373															2.1e-12	0.19
2-chloro-1,1,2-trifluoro-1-methoxyethane	148.51	C3H4OF3Cl	saturated halogen-containing oxygenate (multiple halogens)	COC(C(Cl)F)(F)F	InChI=1S/C3H4ClF3O/c1-8-3(6,7)2(4)5/h2H,1H3	KKXBMWAROXAWSZ-UHFFFAOYSA-N	3.8e-14	0.21		2.59e-12	1260		273	363															3.1e-13	0.35
Hexafluoropropene	150.02	C3F6	unsaturated halogen-containing hydrocarbon (multiple halogens)	FC(=C(C(F)(F)F)F)F	InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9	HCDGVLDPFQMKDK-UHFFFAOYSA-N	2.15e-12	0.1		5.34e-13	-415		230	480															2.7e-11	0.11
1,1,1,2,2-pentafluoro-2-methoxyethane	150.05	C3H3OF5	saturated halogen-containing oxygenate (multiple halogens)	COC(C(F)(F)F)(F)F	InChI=1S/C3H3F5O/c1-9-3(7,8)2(4,5)6/h1H3	GCDWNCOAODIANN-UHFFFAOYSA-N	1.19e-14	0.15		1.18e-12	1370		250	300															1.1e-13	0.36
2-(difluoromethoxy)-1,1,1-trifluoroethane	150.05	C3H3OF5	saturated halogen-containing oxygenate (multiple halogens)	FC(OCC(F)(F)F)F	InChI=1S/C3H3F5O/c4-2(5)9-1-3(6,7)8/h2H,1H2	ZASBKNPRLPFSCA-UHFFFAOYSA-N	1.1e-14	0.15		2.9e-12	1660		253	460															1.1e-14	0.18		6.3e-12	1897		294	398
1-(difluoromethoxy)-1,1,2-trifluoroethane	150.05	C3H3OF5	saturated halogen-containing oxygenate (multiple halogens)	FCC(OC(F)F)(F)F	InChI=1S/C3H3F5O/c4-1-3(7,8)9-2(5)6/h2H,1H2	MFNUKMQUVGMCEW-UHFFFAOYSA-N	5.4e-15	0.2		1.11e-12	1588		268	308
2,2,3,3,3-pentafluoro-1-propanol	150.05	C3H3OF5	saturated halogen-containing oxygenate (multiple halogens)	OCC(C(F)(F)F)(F)F	InChI=1S/C3H3F5O/c4-2(5,1-9)3(6,7)8/h9H,1H2	PSQZJKGXDGNDFP-UHFFFAOYSA-N	1.04e-13	0.2		1.28e-12	748		250	430															6.3e-13	0.1		9.9e-12	823		273	363
1,1,1,3,3,3-hexafluoropropane	152.04	C3H2F6	haloalkane (multiple)	FC(CC(F)(F)F)(F)F	InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2	NSGXIBWMJZWTPY-UHFFFAOYSA-N	3.3e-16		2	1.3e-12	2465		270	340
1,1,1,2,3,3-hexafluoropropane	152.04	C3H2F6	haloalkane (multiple)	FC(C(C(F)(F)F)F)F	InChI=1S/C3H2F6/c4-1(2(5)6)3(7,8)9/h1-2H	FYIRUPZTYPILDH-UHFFFAOYSA-N	5e-15		2	1.4e-12	1680		290	380
1,1,1,2,2,3-hexafluoropropane	152.04	C3H2F6	haloalkane (multiple)	FCC(C(F)(F)F)(F)F	InChI=1S/C3H2F6/c4-1-2(5,6)3(7,8)9/h1H2	SUAMPXQALWYDBK-UHFFFAOYSA-N	6.5e-15		2	2.6e-13	1100		250	320															1.5e-15
1,1,1-trichloroacetone	161.41	C3H3OCl3	saturated halogen-containing oxygenate (multiple halogens)	CC(=O)C(Cl)(Cl)Cl	InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3	SMZHKGXSEAGRTI-UHFFFAOYSA-N	1.54e-14	0.25																					2e-14	0.25
1,1,2,2,2-pentafluoroethyl formate	164.03	C3HO2F5	saturated halogen-containing oxygenate (multiple halogens)	O=COC(C(F)(F)F)(F)F	InChI=1S/C3HF5O2/c4-2(5,6)3(7,8)10-1-9/h1H	GQOMQANCZLOHHV-UHFFFAOYSA-N	1.2e-14	0.25		1.91e-12	1511		253	328															1.3e-14	0.38
2,2,3,3,3-pentafluoropropanoic acid	164.03	C3HO2F5	saturated halogen-containing oxygenate (multiple halogens)	OC(=O)C(C(F)(F)F)(F)F	InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)	LRMSQVBRUNSOJL-UHFFFAOYSA-N	1.55e-13	0.3
1,1,2-trifluoro-2-(trifluoromethoxy)ethene	166.02	C3OF6	unsaturated halogen-containing oxygenate (multiple halogens)	FC(=C(OC(F)(F)F)F)F	InChI=1S/C3F6O/c4-1(5)2(6)10-3(7,8)9	BLTXWCKMNMYXEA-UHFFFAOYSA-N																							3e-11	0.3
1,2-dinitrooxypropane	166.09	C3H6N2O6	nitrate	[O-][N+](=O)OCC(O[N+](=O)[O-])C	InChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3	PSXCGTLGGVDWFU-UHFFFAOYSA-N
1,1-dichloro-1,2,2-trifluoropropane	166.96	C3H3F3Cl2	haloalkane (multiple)	FC(C(F)(F)C)(Cl)Cl	InChI=1S/C3H3Cl2F3/c1-2(6,7)3(4,5)8/h1H3	VOOXKKSIKFHMTJ-UHFFFAOYSA-N	2.4e-15		2	7e-13	1690		290	370
3-iodopropene	167.98	C3H5I	unsaturated halogen-containing hydrocarbon (halogens separated)	ICC=C	InChI=1S/C3H5I/c1-2-3-4/h2H,1,3H2	HFEHLDPGIKPNKL-UHFFFAOYSA-N									3.52e-18	0.12		8.17e-14	2991	288	328								1.29e-10
1,1,2-trifluoro-2-(trifluoromethoxy)ethane	168.04	C3H2OF6	saturated halogen-containing oxygenate (multiple halogens)	FC(C(OC(F)(F)F)F)F	InChI=1S/C3H2F6O/c4-1(5)2(6)10-3(7,8)9/h1-2H	NYIXJXBRWHOWFJ-UHFFFAOYSA-N	6.7e-15	0.5																					1.3e-15		2
1-(difluoromethoxy)-1,1,2,2-tetrafluoroethane	168.04	C3H2OF6	saturated halogen-containing oxygenate (multiple halogens)	FC(OC(C(F)F)(F)F)F	InChI=1S/C3H2F6O/c4-1(5)3(8,9)10-2(6)7/h1-2H	SLSZYCUCKFSOCN-UHFFFAOYSA-N	2.7e-15	0.2		5.8e-13	1600		253	407
desflurane	168.04	C3H2OF6	saturated halogen-containing oxygenate (multiple halogens)	FC(OC(C(F)(F)F)F)F	InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H	DPYMFVXJLLWWEU-UHFFFAOYSA-N	4.2e-15	0.15		8.15e-13	1570		241	298															1.1e-15	0.36
cf3ch(oh)cf3	168.04	C3H2OF6	saturated halogen-containing oxygenate (multiple halogens)	OC(C(F)(F)F)C(F)(F)F	InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H	BYEAHWXPCBROCE-UHFFFAOYSA-N	2.5e-14	0.12		6.9e-13	987		250	430															1.94e-14	0.23		2.32e-13	740		269	375
2-iodopropane	169.99	C3H7I	haloalkane (separated)	CC(I)C	InChI=1S/C3H7I/c1-3(2)4/h3H,1-2H3	FMKOJHQHASLBPH-UHFFFAOYSA-N	1.29e-12	0.25		7.64e-12	530		299	369															4.84e-11	0.15
1-iodopropane	169.99	C3H7I	haloalkane (separated)	CCCI	InChI=1S/C3H7I/c1-2-3-4/h2-3H2,1H3	PVWOIHVRPOBWPI-UHFFFAOYSA-N	1.36e-12	0.25		1.86e-11	780		300	370															6.65e-11	0.11
1,1,1,2,3,3,3-heptafluoropropane	170.03	C3HF7	haloalkane (multiple)	FC(C(F)(F)F)C(F)(F)F	InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H	YFMFNYKEUDLDTL-UHFFFAOYSA-N	1.4e-15	0.2		5.3e-13	1770		250	380
2-bromo-3,3,3-trifluoro-1-propene	174.95	C3H2F3Br	unsaturated halogen-containing hydrocarbon (multiple halogens)	BrC(=C)C(F)(F)F	InChI=1S/C3H2BrF3/c1-2(4)3(5,6)7/h1H2	QKBKGNDTLQFSEU-UHFFFAOYSA-N	3.8e-12	0.1		1.06e-12	-380		250	370															9.67e-11	0.2
bis(difluoromethoxy)-difluoromethane	184.04	C3H2O2F6	saturated halogen-containing oxygenate (multiple halogens)	FC(OC(OC(F)F)(F)F)F	InChI=1S/C3H2F6O2/c4-1(5)10-3(8,9)11-2(6)7/h1-2H	AENINUZHGRRKOE-UHFFFAOYSA-N	2.4e-15		1.5
2-[chloro(difluoro)methoxy]-1,1,1-trifluoroethane	184.49	C3H2OF5Cl	saturated halogen-containing oxygenate (multiple halogens)	FC(OCC(F)(F)F)(Cl)F	InChI=1S/C3H2ClF5O/c4-3(8,9)10-1-2(5,6)7/h1H2	HPDPVPUXPBZBOJ-UHFFFAOYSA-N	4e-14	0.3		1.6e-12	1100		293	410															2.7e-15	0.3		1.26e-11	2515		295	402
isoflurane	184.49	C3H2OF5Cl	saturated halogen-containing oxygenate (multiple halogens)	FC(OC(C(F)(F)F)Cl)F	InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H	PIWKPBJCKXDKJR-UHFFFAOYSA-N	1.5e-14	0.1		1.1e-12	1275		250	430															4.3e-15	0.4		1.6e-11	2450		295	399
enflurane	184.49	C3H2OF5Cl	saturated halogen-containing oxygenate (multiple halogens)	FC(OC(C(Cl)F)(F)F)F	InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H	JPGQOUSTVILISH-UHFFFAOYSA-N	1.2e-14	0.1		6.73e-13	1200		302	422															3.2e-15	0.41
1,1-dichloro-1,3,3,3-tetrafluoropropane	184.95	C3H2F4Cl2	haloalkane (multiple)	FC(CC(Cl)(Cl)F)(F)F	InChI=1S/C3H2Cl2F4/c4-2(5,6)1-3(7,8)9/h1H2	JBSUEXFKGWKQFC-UHFFFAOYSA-N	8e-16		1.5																				3.5e-17	0.5
1,1,2,2-tetrafluoro-1-(trifluoromethoxy)ethane	186.03	C3HOF7	saturated halogen-containing oxygenate (multiple halogens)	FC(C(OC(F)(F)F)(F)F)F	InChI=1S/C3HF7O/c4-1(5)2(6,7)11-3(8,9)10/h1H	MEVYDFZGEHEVSM-UHFFFAOYSA-N	2.1e-15	0.2		5.3e-13	1655		269	403															2.5e-16	0.32
1,1,1,2-tetrafluoro-2-(trifluoromethoxy)ethane	186.03	C3HOF7	saturated halogen-containing oxygenate (multiple halogens)	FC(C(F)(F)F)OC(F)(F)F	InChI=1S/C3HF7O/c4-1(2(5,6)7)11-3(8,9)10/h1H	UDKWMTKIRQSDHF-UHFFFAOYSA-N	1.15e-15	0.19		3.1e-13	1680		250	430															5e-17		2
1,3-dichloro-1,1,2,2,3-pentafluoropropane	202.94	C3HF5Cl2	haloalkane (multiple)	FC(C(C(Cl)(F)F)(F)F)Cl	InChI=1S/C3HCl2F5/c4-1(6)2(7,8)3(5,9)10/h1H	UJIGKESMIPTWJH-UHFFFAOYSA-N	8.9e-15	0.26		5.5e-13	1230		290	400
3,3-dichloro-1,1,1,2,2-pentafluoropropane	202.94	C3HF5Cl2	haloalkane (multiple)	ClC(C(C(F)(F)F)(F)F)Cl	InChI=1S/C3HCl2F5/c4-1(5)2(6,7)3(8,9)10/h1H	COAUHYBSXMIJDK-UHFFFAOYSA-N	2.5e-14		1.4	1.1e-12	1130		270	400
1,2-dibromo-3-chloropropane	236.33	C3H5ClBr2	haloalkane (separated)	ClCC(CBr)Br	InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2	WBEJYOJJBDISQU-UHFFFAOYSA-N	4.05e-13	0.25
methylallene	54.09	C4H6	allene	CC=C=C	InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3	QNRMTGGDHLBXQZ-UHFFFAOYSA-N	2.6e-11	0.31
methylenecyclopropane	54.09	C4H6	cyclic monoalkene	C=C1CC1	InChI=1S/C4H6/c1-4-2-3-4/h1-3H2	XSGHLZBESSREDT-UHFFFAOYSA-N									2.8e-18	0.39						1.4e-14		1.5
1,3-butadiene	54.09	C4H6	acyclic conjugated dialkene	C=CC=C	InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2	KAKZBPTYRLMSJV-UHFFFAOYSA-N	6.63e-11	0.15		1.12e-11	-530		240	673	6.3e-18	0.3		1.34e-14	2283	231	324	1.1e-13		1.5					4.4e-10	0.25
2-butyne	54.09	C4H6	alkyne	CC#CC	InChI=1S/C4H6/c1-3-4-2/h1-2H3	XNMQEEKYCVKGBD-UHFFFAOYSA-N	2.7e-11	0.2														6.9e-14	0.35
1-butyne	54.09	C4H6	alkyne	CCC#C	InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3	KDKYADYSIPSCCQ-UHFFFAOYSA-N	7.5e-12	0.2							1.97e-20							4.7e-16	0.3		3.21e-11	3320	295	473
(Z)-2-butene	56.11	C4H8	acyclic internal monoalkene	C/C=C\C	InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-	IAQRGUVFOMOMEM-ARJAWSKDSA-N	5.28e-11	0.15		3.8e-12	-784		235	750	1.3e-16	0.12		3.37e-15	970	220	370	3.5e-13		1.4					3.4e-10	0.21
(E)-2-butene	56.11	C4H8	acyclic internal monoalkene	C/C=C/C	InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+	IAQRGUVFOMOMEM-ONEGZZNKSA-N	6.31e-11	0.15		6.06e-12	-698		295	800	2e-16	0.26		7e-15	1060	220	370	3.9e-13	0.2						3.5e-10	0.2
cyclobutane	56.11	C4H8	cyclic alkane	C1CCC1	InChI=1S/C4H8/c1-2-4-3-1/h1-4H2	PMPVIKIVABFJJI-UHFFFAOYSA-N	2e-12	0.25		1.11e-11	510		272	469															2.2e-10	0.32		1.8e-10	-56		193	593
2-methyl-1-propene	56.11	C4H8	terminal monoalkene	CC(=C)C	InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3	VQTUBCCKSQIDNK-UHFFFAOYSA-N	5.1e-11	0.26		9.4e-12	-505		290	430	1.15e-17	0.12		2.92e-15	1650	220	370	3.4e-13	0.25						3.3e-10	0.21
1-butene	56.11	C4H8	terminal monoalkene	CCC=C	InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3	VXNZUUAINFGPBY-UHFFFAOYSA-N	3.1e-11	0.2		6.6e-12	-465		290	430	1e-17	0.2		3.55e-15	1750	220	370	1.3e-14	0.25		3.2e-13	950	230	480	3e-10	0.2
2-methylpropane	58.12	C4H10	branched alkane	CC(C)C	InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3	NNPPMTNAJDCUHE-UHFFFAOYSA-N	2.11e-12	0.1		6.2800000000000005e-13	-366	2.39	213	1221								1.04e-16	0.15		2.14e-12	2959	298	430	1.4e-10	0.1		1.4e-10	0		295	484
n-butane	58.12	C4H10	normal alkane	CCCC	InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3	IJDNQMDRQITEOD-UHFFFAOYSA-N	2.38e-12	0.1		2.09e-12	-42	1.82	231	1236								1.5e-17	0.3						2.05e-10	0.15		2.05e-10	0		290	600
pyrrole	67.09	C4H5N	amine	c1ccc[nH]1	InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H	KAESVJOAVNADME-UHFFFAOYSA-N	1.2e-10	0.25														5.78e-11	0.28
furan	68.07	C4H4O	furan	c1ccco1	InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H	YLQBMQCUIZJEEH-UHFFFAOYSA-N	3.83e-11	0.15		9.67e-12	-410.44509233678		294	595	2.4e-18	0.33						1.35e-12	0.15		1.28e-13	-700	263	335	2e-10	0.2
(E)-2-butenal	70.09	C4H6O	unsaturated aldehyde	C/C=C/C=O	InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+	MLUCVPSAIODCQM-NSCUHMNNSA-N	3.6e-11	0.2		6e-12	-533		243	373	1.58e-18	0.15						5.62e-15	0.25						2.65e-10	0.2
vinyloxirane	70.09	C4H6O	unsaturated ether	C=CC1CO1	InChI=1S/C4H6O/c1-2-4-3-5-4/h2,4H,1,3H2	GXBYFVGCMPJVJX-UHFFFAOYSA-N									1.6e-18	0.38						6.15e-15	0.33
2,5-dihydrofuran	70.09	C4H6O	unsaturated ether	O1CC=CC1	InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2	ARGCQEVBJHPOGB-UHFFFAOYSA-N	6.45e-11	0.26							1.63e-17	0.19													4.48e-10	0.13
methacrolein	70.09	C4H6O	unsaturated aldehyde	CC(=C)C=O	InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3	STNJBCKSHOAVAJ-UHFFFAOYSA-N	2.9e-11	0.26		8e-12	-380		230	380	1.2e-18		1.6	1.4e-15	2100	240	330	3.4e-15	0.2						2.2e-10	0.27
methyl vinyl ketone	70.09	C4H6O	unsaturated ketone	CC(=O)C=C	InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3	FUSUHKVFWTUUBE-UHFFFAOYSA-N	2e-11	0.26		2.6e-12	-610		230	380	5.2e-18		1.6	8.5e-16	1520	240	330	1.3e-16	0.3						2.1e-10	0.1
dimethyl ketene	70.09	C4H6O	ketene	O=C=C(C)C	InChI=1S/C4H6O/c1-4(2)3-5/h1-2H3	VDOKWPVSGXHSNP-UHFFFAOYSA-N	1.2e-10	0.4
ethyl ketene	70.09	C4H6O	ketene	CCC=C=O	InChI=1S/C4H6O/c1-2-3-4-5/h3H,2H2,1H3	JSEMCPMTAXQTJN-UHFFFAOYSA-N	1.3e-10	0.4
cyclobutanone	70.09	C4H6O	ketone	O=C1CCC1	InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2	SHQSVMDWKBRBGB-UHFFFAOYSA-N	8.7e-13	0.35																					1.01e-10	0.1
cyclopropanecarbaldehyde	70.09	C4H6O	aldehyde	O=CC1CC1	InChI=1S/C4H6O/c5-3-4-1-2-4/h3-4H,1-2H2	JMYVMOUINOAAPA-UHFFFAOYSA-N	2.1e-11	0.4														6.3e-15	0.25
tetrahydrofuran	72.11	C4H8O	ether	C1CCCO1	InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2	WYURNTSHIVDZCO-UHFFFAOYSA-N	1.67e-11		1.2	4.77e-12	-375.68642115528	1.20454530691982	260	1338								5.1e-15	0.4		2e-9	3800	287	340	2.25e-10	0.2		2.15e-10	-13.4298995017768		298	547
2-methyl-2-propen-1-ol	72.11	C4H8O	unsaturated alcohol	CC(=C)CO	InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3	BYDRTKVGBRTTIT-UHFFFAOYSA-N	9e-11	0.15		8.1e-12	-716		263	370															2.45e-10	0.4		2.45e-10	0		255	298
2-methylpropanal	72.11	C4H8O	aldehyde	O=CC(C)C	InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3	AMIMRNSIRUDHCM-UHFFFAOYSA-N	2.57e-11	0.2		6.7e-12	-400		240	425								1.25e-14	0.3		1.67e-12	1460	260	420	1.56e-10	0.15
3-buten-2-ol	72.11	C4H8O	unsaturated alcohol	CC(C=C)O	InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3	MKUWVMRNQOOSAT-UHFFFAOYSA-N	5.9e-11	0.15							1.6e-17	0.38						1.2e-14	0.3						3e-10	0.35
2-buten-1-ol	72.11	C4H8O	unsaturated alcohol	CC=CCO	InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3	WCASXYBKJHWFMY-UHFFFAOYSA-N	8.7e-11	0.2		7.4e-12	-734		263	370	2.5e-16	0.4						3.9e-13	0.3						3.97e-10	0.23		9.7e-10	266		263	370
methyl ethyl ketone	72.11	C4H8O	ketone	CCC(=O)C	InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3	ZWEHNKRNPOVVGH-UHFFFAOYSA-N	1.05e-12	0.2		5.42e-14	-889	3.57	213	1364															4e-11		1.4	3.05e-11	-80		200	450
ethyl oxirane	72.11	C4H8O	ether	CCC1CO1	InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3	RBACIKXCRWGCBB-UHFFFAOYSA-N	1.92e-12	0.15		1.71e-14	-1407	4.8	220	950															8.1e-11	0.15
n-butanal	72.11	C4H8O	aldehyde	CCCC=O	InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3	ZTQSAGDEMFDKMZ-UHFFFAOYSA-N	2.37e-11	0.2		2.75e-13	-1333	2.65	258	1315								1.1e-14		1.4	1.7e-12	1500	260	340	1.66e-10	0.25		3.8e-11	-446		265	381
vinyloxyethane	72.11	C4H8O	unsaturated ether	CCOC=C	InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3	FJKIXWOMBXYWOQ-UHFFFAOYSA-N	7.3e-11	0.15		1.64e-11	-445		230	372	1.78e-16	0.17						1.5e-12	0.29						2.43e-10	0.2		8e-10	349		253	298
2-methoxy-1-propene	72.11	C4H8O	unsaturated ether	COC(=C)C	InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3	YOWQWFMSQCOSBA-UHFFFAOYSA-N	1.14e-10	0.1							1.2e-17	0.15						2.41e-11	0.5						7.03e-10	0.1
3-buten-1-ol	72.11	C4H8O	unsaturated alcohol	OCCC=C	InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2	ZSPTYLOMNJNZNG-UHFFFAOYSA-N	5.5e-11	0.15		3.8e-12	-797		263	371	5.55e-18	0.17													2.8e-10	0.45		1.66e-9	530		298	363
2-methylpropan-2-ol	74.12	C4H10O	alcohol or glycol	CC(O)(C)C	InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3	DKGAVHZHDRPRBM-UHFFFAOYSA-N	1.07e-12	0.1		6.74e-14	-832	3.46	221	1208															3.5e-11	0.14
2-methylpropan-1-ol	74.12	C4H10O	alcohol or glycol	OCC(C)C	InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3	ZXEKIIBDNHEJCQ-UHFFFAOYSA-N	9.68e-12	0.1		1.72e-13	-1207	3	224	1147															2.1e-10	0.17
2-butanol	74.12	C4H10O	alcohol or glycol	CCC(O)C	InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3	BTANRVKWQNVYAZ-UHFFFAOYSA-N	8.69e-12	0.15		3.88e-13	-931	2.25	223	1178								2e-15		2					1.1e-10	0.15		6.1e-11	-179		267	384
1-butanol	74.12	C4H10O	alcohol or glycol	CCCCO	InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3	LRHPLDYGYMQRHN-UHFFFAOYSA-N	9.14e-12	0.15		2.94e-13	-1029.5	2.8846	298	494								1.87e-15	0.5						2.2e-10	0.2		3.45e-11	-550		260	390
ethoxyethane	74.12	C4H10O	ether	CCOCC	InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3	RTZKZFJDLAIYFH-UHFFFAOYSA-N	1.25e-11		1.15	4.21e-13	-1014.85717959834	2.67367443602474	230	1351								3.2e-15	0.35		4.95e-12	2186	258	373	2.8e-10	0.2
(E)-2-butenedial	84.07	C4H4O2	unsaturated aldehyde	O=C/C=C/C=O	InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+	JGEMYUOFGVHXKV-OWOJBTEDSA-N	3.45e-11	0.3														1.7e-15	0.49						1.35e-10	0.21
(Z)-2-butenedial	84.07	C4H4O2	unsaturated aldehyde	O=C/C=C\C=O	InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1-	JGEMYUOFGVHXKV-UPHRSURJSA-N	5.8e-11		1.6
3H-furan-2-one	84.07	C4H4O2	unsaturated ester	O=C1CC=CO1	InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2	RHDGNLCLDBVESU-UHFFFAOYSA-N	4.9e-11		1.6													1.76e-13	0.25
methacrylic acid	86.09	C4H6O2	unsaturated non-aromatic oxygenate	CC(=C)C(=O)O	InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)	CERQOIWHTDAKMF-UHFFFAOYSA-N									3e-18		1.5
biacetyl	86.09	C4H6O2	alpha-dicarbonyl	CC(=O)C(=O)C	InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	QSJXEFYPDANLFS-UHFFFAOYSA-N	2.36e-13	0.25		1.23e-13	-198	2	240	440															4.5e-13	0.2
vinyl acetate	86.09	C4H6O2	unsaturated ester	CC(=O)OC=C	InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3	XTXRWKRVRITETP-UHFFFAOYSA-N	2.49e-11	0.2		4.77e-12	-493		287	313	2.75e-18	0.23						9e-15	0.4						2.68e-10	0.34
methyl acrylate	86.09	C4H6O2	unsaturated ester	COC(=O)C=C	InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3	BAPJBEWLBFYGME-UHFFFAOYSA-N	1.29e-11	0.2		2e-12	-556		253	366	1.08e-18	0.15						1.1e-16		1.6					1.87e-10	0.3
N-methylpropanamide	87.12	C4H9NO	amine	CCC(=O)NC	InChI=1S/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,5,6)	QJQAMHYHNCADNR-UHFFFAOYSA-N	7.67e-12			2e-12	-400		300	384
N,N-dimethylacetamide	87.12	C4H9NO	amine	CC(=O)N(C)C	InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3	FXHOOIRPVKKKFG-UHFFFAOYSA-N	1.6e-11	0.31														4.2e-14	0.3		2.7e-11	1925	273	353	2.3e-10	0.3
1,4-dioxane	88.11	C4H8O2	ether	O1CCOCC1	InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2	RYHBNJHYFVUHQT-UHFFFAOYSA-N	1.15e-11	0.2		6.8e-12	-159		240	440															1.74e-10	0.1		8.4e-10	470		292	360
1,3-dioxane	88.11	C4H8O2	ether	C1CCOCO1	InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2	VDFVNEFVBPFDSB-UHFFFAOYSA-N	1e-11	0.15		8.6e-12	-45		240	440
4-hydroxy-2-butanone	88.11	C4H8O2	alcohol ketone	CC(=O)CCO	InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3	LVSQXDHWDCMMRJ-UHFFFAOYSA-N	9.1e-12	0.46		3.81e-12	-259.450058257228		298	363															1.45e-10	0.1
2-hydroxy-2-methylpropanal	88.11	C4H8O2	saturated mixed oxygenate	O=CC(O)(C)C	InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3	HNVAGBIANFAIIL-UHFFFAOYSA-N	1.4e-11		1.6
2-methylpropanoic acid	88.11	C4H8O2	carboxylic acid	CC(C(=O)O)C	InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)	KQNPFQTWMSNSAP-UHFFFAOYSA-N	2.1e-12			2.1e-12	0		298	450
isopropyl formate	88.11	C4H8O2	ester	O=COC(C)C	InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3	RMOUBSOVHSONPZ-UHFFFAOYSA-N	2.13e-12	0.2		3.13e-13	-571		243	373															1.58e-11	0.16
3-hydroxy-2-butanone	88.11	C4H8O2	alcohol ketone	CC(=O)C(O)C	InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3	ROWKJAVDOGWPAT-UHFFFAOYSA-N	9.7e-12	0.26		1.24e-12	-612		280	350								6.5e-16	0.26						4.9e-11	0.1
3-hydroxybutanal	88.11	C4H8O2	saturated mixed oxygenate	CC(CC=O)O	InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3	HSJKGGMUJITCBW-UHFFFAOYSA-N	2.95e-11	0.4
1-hydroxy-2-butanone	88.11	C4H8O2	alcohol ketone	CCC(=O)CO	InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3	GFAZHVHNLUBROE-UHFFFAOYSA-N	7.6e-12	0.26
methyl propanoate	88.11	C4H8O2	ester	CCC(=O)OC	InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3	RJUFJBKOKNCXHH-UHFFFAOYSA-N	9.43e-13	0.15		4.29e-14	-928	3.58	253	1341															2.42e-11	0.18		2.93e-11	33	2	263	363
2-hydroxybutanal	88.11	C4H8O2	saturated mixed oxygenate	CCC(C=O)O	InChI=1S/C4H8O2/c1-2-4(6)3-5/h3-4,6H,2H2,1H3	UIKQNMXWCYQNCS-UHFFFAOYSA-N	2.4e-11	0.26
butanoic acid	88.11	C4H8O2	carboxylic acid	CCCC(=O)O	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)	FERIUCNNQQJTOY-UHFFFAOYSA-N	1.8e-12		2
propyl formate	88.11	C4H8O2	ester	CCCOC=O	InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3	KFNNIILCVOLYIR-UHFFFAOYSA-N	1.85e-12	0.25		2.17e-13	-643	2	253	372															4.6e-11	0.26
ethyl acetate	88.11	C4H8O2	ester	CCOC(=O)C	InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3	XEKOWRVHYACXOJ-UHFFFAOYSA-N	1.6e-12	0.15		1.69e-13	-683		240	300															1.78e-11	0.2
1,1-dimethoxyethene	88.11	C4H8O2	unsaturated ether	COC(=C)OC	InChI=1S/C4H8O2/c1-4(5-2)6-3/h1H2,2-3H3	FJTRNRFAIZEJJJ-UHFFFAOYSA-N									4.8e-16	0.1
2-oxolanol	88.11	C4H8O2	alcohol or glycol ether	OC1CCCO1	InChI=1S/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2	JNODDICFTDYODH-UHFFFAOYSA-N									3.5e-18	0.4
2-vinyloxyethanol	88.11	C4H8O2	unsaturated non-aromatic oxygenate	OCCOC=C	InChI=1S/C4H8O2/c1-2-6-4-3-5/h2,5H,1,3-4H2	VUIWJRYTWUGOOF-UHFFFAOYSA-N	1.04e-10	0.3							2e-16	0.4						2e-12	0.4
2-amino-2-methyl-1-propanol	89.14	C4H11NO	amine	OCC(N)(C)C	InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3	CBTVGIZVANVGBH-UHFFFAOYSA-N	2.8e-11	0.5
N,N-dimethylethanolamine	89.14	C4H11NO	amine	OCCN(C)C	InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3	UEEJHVSXFDXPFK-UHFFFAOYSA-N	7e-11	0.31		7e-11	0		234	364	6.8e-18	0.29
t-butyl hydroperoxide	90.12	C4H10O2	hydroperoxide	OOC(C)(C)C	InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3	CIHOLLKRGTVIJN-UHFFFAOYSA-N	3.56e-12			7e-13	-485		206	375
2,3-butanediol	90.12	C4H10O2	alcohol or glycol	CC(C(O)C)O	InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3	OWBTYPJTUOEWEK-UHFFFAOYSA-N	2.12e-11	0.3
1,3-butanediol	90.12	C4H10O2	alcohol or glycol	OCCC(O)C	InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3	PUPZLCDOIYMWBV-UHFFFAOYSA-N	2.99e-11	0.3
1,2-butanediol	90.12	C4H10O2	alcohol or glycol	CCC(CO)O	InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3	BMRWNKZVCUKKSR-UHFFFAOYSA-N	2.43e-11	0.3
2-ethoxyethanol	90.12	C4H10O2	alcohol or glycol ether	OCCOCC	InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3	ZNQVEEAIQZEUHB-UHFFFAOYSA-N	1.95e-11	0.15														9.16e-15	0.15						1.95e-10	0.15
1,1-dimethoxyethane	90.12	C4H10O2	ether	COC(OC)C	InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3	SPEUIVXLLWOEMJ-UHFFFAOYSA-N	8.9e-12	0.35
1-methoxy-2-propanol	90.12	C4H10O2	alcohol or glycol ether	COCC(O)C	InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3	ARXJGSRGQADJSQ-UHFFFAOYSA-N	2e-11	0.2														1.6e-15	0.3						2.28e-10	0.1
1,2-dimethoxyethane	90.12	C4H10O2	ether	COCCOC	InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3	XTHFKEDIFFGKHM-UHFFFAOYSA-N	2.8e-11	0.21		4.77e-13	-1220	2	234	372
1,4-butanediol	90.12	C4H10O2	alcohol or glycol	OCCCCO	InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2	WERYXYBDKMZEQL-UHFFFAOYSA-N	3.67e-11
3-chloro-2-methyl-1-propene	90.55	C4H7Cl	unsaturated halogen-containing hydrocarbon (halogens separated)	CC(=C)CCl	InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3	OHXAOPZTJOUYKM-UHFFFAOYSA-N	3.4e-11	0.15							3.37e-18	0.15						2.25e-14	0.3		1.55e-12	1262.86015598993	298	473	2.25e-10	0.17
1-chloro-2-methyl-1-propene	90.55	C4H7Cl	unsaturated halogen-containing hydrocarbon (halogens separated)	ClC=C(C)C	InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3	KWISWUFGPUHDRY-UHFFFAOYSA-N																9e-14	0.3
3-chloro-1-butene	90.55	C4H7Cl	unsaturated halogen-containing hydrocarbon (halogens separated)	CC(C=C)Cl	InChI=1S/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3	VZGLVCFVUREVDP-UHFFFAOYSA-N									2.3e-18	0.3		4.2e-15	2245	292	335	3e-15	0.3		2.4e-12	1992	298	473	2.1e-10	0.1
2-chloro-2-butene	90.55	C4H7Cl	unsaturated halogen-containing hydrocarbon (halogens separated)	CC=C(Cl)C	InChI=1S/C4H7Cl/c1-3-4(2)5/h3H,1-2H3	DSDHFHLZEFQSFM-UHFFFAOYSA-N																1.1e-13	0.3
1-chloro-2-butene	90.55	C4H7Cl	unsaturated halogen-containing hydrocarbon (halogens separated)	CC=CCCl	InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3	YTKRILODNOEEPX-UHFFFAOYSA-N									2.3e-17	0.39						2e-14	0.3		6e-13	981	298	473	2.2e-10	0.1
2-chloro-1-butene	90.55	C4H7Cl	unsaturated halogen-containing hydrocarbon (halogens separated)	CCC(=C)Cl	InChI=1S/C4H7Cl/c1-3-4(2)5/h2-3H2,1H3	HSEFPJMMKNHABB-UHFFFAOYSA-N																1.7e-14	0.5
2-chloro-2-methylpropane	92.57	C4H9Cl	haloalkane (separated)	CC(Cl)(C)C	InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3	NBRKLOOSMBRFMH-UHFFFAOYSA-N	4.5e-13	0.22																					1.29e-11	0.17
1-chlorobutane	92.57	C4H9Cl	haloalkane (separated)	CCCCCl	InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3	VFWCMGCRMGJXDK-UHFFFAOYSA-N	1.89e-12	0.2		4.45e-11	941		295	353															1.11e-10	0.15
tert-butyl nitrite	103.12	C4H9NO2	nitrite	O=NOC(C)(C)C	InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3	IOGXOCVLYRDXLW-UHFFFAOYSA-N	1.3e-12	0.31
2-methylpropyl nitrite	103.12	C4H9NO2	nitrite	CC(CON=O)C	InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3	APNSGVMLAYLYCT-UHFFFAOYSA-N	5e-12	0.3
2-butyl nitrite	103.12	C4H9NO2	nitrite	CC(ON=O)CC	InChI=1S/C4H9NO2/c1-3-4(2)7-5-6/h4H,3H2,1-2H3	NFGNZNFBQAGBJA-UHFFFAOYSA-N	5.6e-12	0.3
1-nitrobutane	103.12	C4H9NO2	nitro organic	CCCC[N+](=O)[O-]	InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3	NALZTFARIYUCBY-UHFFFAOYSA-N	6.6e-13	0.5		5.8e-12	646		240	400															5.5e-11	0.15
n-butyl nitrite	103.12	C4H9NO2	nitrite	CCCCON=O	InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3	JQJPBYFTQAANLE-UHFFFAOYSA-N	2.4e-12	0.3
3,4-dihydroxy-2-butanone	104.1	C4H8O3	alcohol ketone	CC(=O)C(CO)O	InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h4-5,7H,2H2,1H3	SEYLPRWNVFCVRQ-UHFFFAOYSA-N	1.2e-11
2,3-dihydroxy-2-methylpropanal	104.1	C4H8O3	saturated mixed oxygenate	CC(C=O)(CO)O	InChI=1S/C4H8O3/c1-4(7,2-5)3-6/h2,6-7H,3H2,1H3	JBCPUXACCOWZEB-UHFFFAOYSA-N	3.3e-11
2,3-dihydroxybutanal	104.1	C4H8O3	saturated mixed oxygenate	CC(C(C=O)O)O	InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h2-4,6-7H,1H3	DFFAMJFPVBTTBX-UHFFFAOYSA-N	4.1e-11
ethoxymethyl formate	104.1	C4H8O3	alcohol or glycol ether ester	CCOCOC=O	InChI=1S/C4H8O3/c1-2-6-4-7-3-5/h3H,2,4H2,1H3	PSMNQBXDJUFDBY-UHFFFAOYSA-N	4.6e-12	0.3		1.6e-12	-317		263	372
methyl lactate	104.1	C4H8O3	alcohol or glycolester	COC(=O)C(O)C	InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3	LPEKGGXMPWTOCB-UHFFFAOYSA-N	2.48e-12	0.29
2-methoxyethyl formate	104.1	C4H8O3	alcohol or glycol ether ester	COCCOC=O	InChI=1S/C4H8O3/c1-6-2-3-7-4-5/h4H,2-3H2,1H3	HVSACIINGLQLCS-UHFFFAOYSA-N	6.5e-12	0.31		2.2e-12	-324		273	368
methoxymethyl acetate	104.1	C4H8O3	alcohol or glycol ether ester	COCOC(=O)C	InChI=1S/C4H8O3/c1-4(5)7-3-6-2/h3H2,1-2H3	MDEDOIDXVJXDBW-UHFFFAOYSA-N	2.8e-12	0.3		1.8e-12	-134		263	372
1-chloro-3-buten-2-one	104.53	C4H5OCl	unsaturated halogen-containing oxygenate (multiple halogens)	ClCC(=O)C=C	InChI=1S/C4H5ClO/c1-2-4(6)3-5/h2H,1,3H2	SEVIEHFDUHCSCV-UHFFFAOYSA-N	1.9e-10	0.4																					2e-10	0.1
trimethoxymethane	106.12	C4H10O3	ether	COC(OC)OC	InChI=1S/C4H10O3/c1-5-4(6-2)7-3/h4H,1-3H3	PYOKUURKVVELLB-UHFFFAOYSA-N	5e-12	0.28		4.43e-14	-1408.3	4.454	298	744															1.6e-10	0.38
2-formyloxyethyl formate	118.09	C4H6O4	ester	O=COCCOC=O	InChI=1S/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2	IKCQWKJZLSDDSS-UHFFFAOYSA-N	4.84e-13	0.25																					3.2e-12	0.25
2-methylpropyl nitrate	119.12	C4H9NO3	nitrate	CC(CO[N+](=O)[O-])C	InChI=1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3	LNNXFUZKZLXPOF-UHFFFAOYSA-N	1.38e-12	0.15
2-butyl nitrate	119.12	C4H9NO3	nitrate	[O-][N+](=O)OC(CC)C	InChI=1S/C4H9NO3/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3	DYONNFFVDNILGI-UHFFFAOYSA-N	8.6e-13		2
n-butyl nitrate	119.12	C4H9NO3	nitrate	[O-][N+](=O)OCCCC	InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3	QQHZPQUHCAKSOL-UHFFFAOYSA-N	1.6e-12		1.6																				8.5e-11		2
3-nitrooxy-2-butanone	133.1	C4H7NO4	oxygenate nitrate	[O-][N+](=O)OC(C(=O)C)C	InChI=1S/C4H7NO4/c1-3(6)4(2)9-5(7)8/h4H,1-2H3	KFRUNLQRYXGRRS-UHFFFAOYSA-N	1.2e-12		2
1-nitrooxy-2-butanone	133.1	C4H7NO4	oxygenate nitrate	[O-][N+](=O)OCC(=O)CC	InChI=1S/C4H7NO4/c1-2-4(6)3-9-5(7)8/h2-3H2,1H3	OVISQPFXRZOZFI-UHFFFAOYSA-N	8.4e-13
1-nitrooxy-2-butanol-3-ene	133.1	C4H7NO4	unsaturated hydroxy nitrate	[O-][N+](=O)OCC(C=C)O	InChI=1S/C4H7NO4/c1-2-4(6)3-9-5(7)8/h2,4,6H,1,3H2	ZANUSWCYRLKDAN-UHFFFAOYSA-N	3.62e-11	0.3
4-nitrooxy-1-butanol-2-ene	133.1	C4H7NO4	unsaturated hydroxy nitrate	[O-][N+](=O)OCC=CCO	InChI=1S/C4H7NO4/c6-3-1-2-4-9-5(7)8/h1-2,6H,3-4H2	JVISETCEJQRRQM-UHFFFAOYSA-N	2.2e-11	0.3
4-bromo-1-butene	135	C4H7Br	unsaturated halogen-containing hydrocarbon (halogens separated)	BrCCC=C	InChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2	DMAYBPBPEUFIHJ-UHFFFAOYSA-N																5e-15	0.3
3-bromo-1-butene	135	C4H7Br	unsaturated halogen-containing hydrocarbon (halogens separated)	CC(C=C)Br	InChI=1S/C4H7Br/c1-3-4(2)5/h3-4H,1H2,2H3	XOTGLEGIDHZTIM-UHFFFAOYSA-N																4e-15	0.3
2-bromo-2-butene	135	C4H7Br	unsaturated halogen-containing hydrocarbon (halogens separated)	CC=C(Br)C	InChI=1S/C4H7Br/c1-3-4(2)5/h3H,1-2H3	UILZQFGKPHAAOU-UHFFFAOYSA-N																1.3e-13	0.3
3-nitrooxy-1-butanol	135.12	C4H9NO4	hydroxy nitrate	[O-][N+](=O)OC(CCO)C	InChI=1S/C4H9NO4/c1-4(2-3-6)9-5(7)8/h4,6H,2-3H2,1H3	FOHXKGXDMSQVTH-UHFFFAOYSA-N	1.19e-11	0.3																					1.39e-11	0.3
4-nitrooxy-2-butanol	135.12	C4H9NO4	hydroxy nitrate	[O-][N+](=O)OCCC(O)C	InChI=1S/C4H9NO4/c1-4(6)2-3-9-5(7)8/h4,6H,2-3H2,1H3	WUKDMTQXKGFHBU-UHFFFAOYSA-N	1.04e-11	0.3																					1.4e-11	0.29
2-nitrooxy-1-butanol	135.12	C4H9NO4	hydroxy nitrate	CCC(O[N+](=O)[O-])CO	InChI=1S/C4H9NO4/c1-2-4(3-6)9-5(7)8/h4,6H,2-3H2,1H3	YXMNEYKMHSBVTD-UHFFFAOYSA-N	7.4e-12		1.6																				9.8e-12	0.3
1-nitrooxy-2-butanol	135.12	C4H9NO4	hydroxy nitrate	[O-][N+](=O)OCC(CC)O	InChI=1S/C4H9NO4/c1-2-4(6)3-9-5(7)8/h4,6H,2-3H2,1H3	KNUQGVIXAYDSOX-UHFFFAOYSA-N	7e-12		1.6																				8.7e-12	0.3
4-nitrooxy-1-butanol	135.12	C4H9NO4	hydroxy nitrate	OCCCCO[N+](=O)[O-]	InChI=1S/C4H9NO4/c6-3-1-2-4-9-5(7)8/h6H,1-4H2	FBOGSWRRYABFKU-UHFFFAOYSA-N	1.26e-11	0.3																					1.82e-11	0.3
1-bromobutane	137.02	C4H9Br	haloalkane (separated)	CCCCBr	InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3	MPPPKRYCTPRNTB-UHFFFAOYSA-N	2.3e-12	0.25																					1.4e-10
ethyl 2,2,2-trifluoroacetate	142.08	C4H5O2F3	saturated halogen-containing oxygenate (multiple halogens)	CCOC(=O)C(F)(F)F	InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3	STSCVKRWJPWALQ-UHFFFAOYSA-N	2.36e-13	0.25																					1.98e-12	0.25		4.82e-10	1637		287	313
3,3,4,4,4-pentafluoro-1-butene	146.06	C4H3F5	unsaturated halogen-containing hydrocarbon (multiple halogens)	C=CC(C(F)(F)F)(F)F	InChI=1S/C4H3F5/c1-2-3(5,6)4(7,8)9/h2H,1H2	IZHPSCJEIFFRLN-UHFFFAOYSA-N	1.4e-12	0.2		7.9e-13	-170		263	358	2e-19	0.3													1.03e-10	0.15
1-ethoxy-1,1,2,2-tetrafluoroethane	146.08	C4H6OF4	saturated halogen-containing oxygenate (multiple halogens)	CCOC(C(F)F)(F)F	InChI=1S/C4H6F4O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3	HBRLMDFVVMYNFH-UHFFFAOYSA-N	2.2e-13	0.1		2.1e-12	670		250	430															1.8e-12	0.33		1.8e-12	0		273	363
1,1,2,2-tetrafluoro-3-methoxypropane	146.08	C4H6OF4	saturated halogen-containing oxygenate (multiple halogens)	COCC(C(F)F)(F)F	InChI=1S/C4H6F4O/c1-9-2-4(7,8)3(5)6/h3H,2H2,1H3	CTXZHYNQHNBVKL-UHFFFAOYSA-N	9.61e-13	0.15		2.74e-12	312		263	353															2.4e-11	0.5
peroxymethacryloyl nitrate	147.09	C4H5NO5	unsaturated PAN compound	[O-][N+](=O)OOC(=O)C(=C)C	InChI=1S/C4H5NO5/c1-3(2)4(6)9-10-5(7)8/h1H2,2H3	LLZWPQFQEBKRLX-UHFFFAOYSA-N	2.9e-11		2						8.2e-18		2					1.6e-16	0.5
1,1,1,3,3-pentafluorobutane	148.07	C4H5F5	haloalkane (multiple)	CC(CC(F)(F)F)(F)F	InChI=1S/C4H5F5/c1-3(5,6)2-4(7,8)9/h2H2,1H3	WZLFPVPRZGTCKP-UHFFFAOYSA-N	7.1e-15	0.3		1.6e-12	1620		270	380															1.05e-15	0.25
hexafluoro-1,3-butadiene	162.03	C4F6	unsaturated halogen-containing hydrocarbon (halogens separated)	FC(=C(F)F)C(=C(F)F)F	InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10	LGPPATCNSOSOQH-UHFFFAOYSA-N	1.1e-11	0.15							9.47e-21			1.14e-16	2800	225	308								8e-11	0.15
2-chloro-2-ethoxy-1,1,1-trifluoroethane	162.54	C4H6OF3Cl	saturated halogen-containing oxygenate (multiple halogens)	CCOC(C(F)(F)F)Cl	InChI=1S/C4H6ClF3O/c1-2-9-3(5)4(6,7)8/h3H,2H2,1H3	ZGDQTIIOCXICHO-UHFFFAOYSA-N																							3e-12	0.4
(Z)-1,1,1,4,4,4-hexafluorobut-2-ene	164.05	C4H2F6	unsaturated halogen-containing hydrocarbon (multiple halogens)	FC(/C=C\C(F)(F)F)(F)F	InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1-	NLOLSXYRJFEOTA-UPHRSURJSA-N	4.8e-13	0.1		2.46e-13	-200		212	374															2.59e-11	0.18
1,1,1,2,2-pentafluoro-3-methoxypropane	164.07	C4H5OF5	saturated halogen-containing oxygenate (multiple halogens)	COCC(C(F)(F)F)(F)F	InChI=1S/C4H5F5O/c1-10-2-3(5,6)4(7,8)9/h2H2,1H3	ZYAMKYAPIQPWQR-UHFFFAOYSA-N	7.84e-13	0.2		2.29e-12	319		263	353															4.2e-11	0.5
1,1,1,4,4,4-hexafluorobutane	166.06	C4H4F6	haloalkane (multiple)	FC(CCC(F)(F)F)(F)F	InChI=1S/C4H4F6/c5-3(6,7)1-2-4(8,9)10/h1-2H2	CXIGIYYQHHRBJC-UHFFFAOYSA-N	7.8e-15	0.15		2.6e-12	1734		260	370
1,1,1,2,2,4-hexafluorobutane	166.06	C4H4F6	haloalkane (multiple)	FCCC(C(F)(F)F)(F)F	InChI=1S/C4H4F6/c5-2-1-3(6,7)4(8,9)10/h1-2H2	KSUHRWWSNHJRMY-UHFFFAOYSA-N	4.2e-14	0.25		1.7e-12	1108		250	370
3,4-dinitrooxy-1-butene	178.1	C4H6N2O6	unsaturated nitrate	C=CC(O[N+](=O)[O-])CO[N+](=O)[O-]	InChI=1S/C4H6N2O6/c1-2-4(12-6(9)10)3-11-5(7)8/h2,4H,1,3H2	VKCGYOAZHDYOEZ-UHFFFAOYSA-N	9.3e-12	0.3
1,4-dinitrooxy-2-butene	178.1	C4H6N2O6	unsaturated nitrate	[O-][N+](=O)OC/C=C\CO[N+](=O)[O-]	InChI=1S/C4H6N2O6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-2H,3-4H2/b2-1-	GCQJZAFTGYZGDG-UPHRSURJSA-N	1.4e-11	0.43
1,4-dinitrooxybutane	180.12	C4H8N2O6	nitrate	[O-][N+](=O)OCCCCO[N+](=O)[O-]	InChI=1S/C4H8N2O6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2	QELUAJBXJAWSRC-UHFFFAOYSA-N	6.3e-12	0.3																					3.9e-11	0.31
2,3-dinitrooxybutane	180.12	C4H8N2O6	nitrate	CC(C(O[N+](=O)[O-])C)O[N+](=O)[O-]	InChI=1S/C4H8N2O6/c1-3(11-5(7)8)4(2)12-6(9)10/h3-4H,1-2H3	RVDDYBGRQLZMSB-UHFFFAOYSA-N	1.02e-12	0.3
1,2-dinitrooxybutane	180.12	C4H8N2O6	nitrate	CCC(O[N+](=O)[O-])CO[N+](=O)[O-]	InChI=1S/C4H8N2O6/c1-2-4(12-6(9)10)3-11-5(7)8/h4H,2-3H2,1H3	CTISQZXTUUHJNC-UHFFFAOYSA-N	1.63e-12	0.3
1,1,1,3,3,3-hexafluoro-2-methyl-2-propanol	182.06	C4H4OF6	saturated halogen-containing oxygenate (multiple halogens)	CC(C(F)(F)F)(C(F)(F)F)O	InChI=1S/C4H4F6O/c1-2(11,3(5,6)7)4(8,9)10/h11H,1H3	FQDXJYBXPOMIBX-UHFFFAOYSA-N	7.84e-15	0.2		9.19e-18	-2032	10.06	230	370															2.96e-14	0.2		9.33e-12	1715	0	268	363
1,1,1,3,3,3-hexafluoro-2-methoxypropane	182.06	C4H4OF6	saturated halogen-containing oxygenate (multiple halogens)	COC(C(F)(F)F)C(F)(F)F	InChI=1S/C4H4F6O/c1-11-2(3(5,6)7)4(8,9)10/h2H,1H3	VNXYDFNVQBICRO-UHFFFAOYSA-N	2.14e-13	0.2		1.24e-12	523.07371839804		253	328															7.01e-12	0.32
1,1,1,2,3,3-hexafluoro-3-methoxypropane	182.06	C4H4OF6	saturated halogen-containing oxygenate (multiple halogens)	COC(C(C(F)(F)F)F)(F)F	InChI=1S/C4H4F6O/c1-11-4(9,10)2(5)3(6,7)8/h2H,1H3	PKMXTDVNDDDCSY-UHFFFAOYSA-N	2.1e-14		2																				2.1e-13	0.33		8.7e-12	1112		273	363
1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane	182.06	C4H4OF6	saturated halogen-containing oxygenate (multiple halogens)	FC(COCC(F)(F)F)(F)F	InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2	KGPPDNUWZNWPSI-UHFFFAOYSA-N	1.4e-13	0.1		2.8e-12	890		268	409															7e-13	0.2
3-(difluoromethoxy)-1,1,2,2-tetrafluoropropane	182.06	C4H4OF6	saturated halogen-containing oxygenate (multiple halogens)	FC(OCC(C(F)F)(F)F)F	InChI=1S/C4H4F6O/c5-2(6)4(9,10)1-11-3(7)8/h2-3H,1H2	PCTQNZRJAGLDPD-UHFFFAOYSA-N	1.6e-14	0.2		1.82e-12	1410		250	430
2,2,3,4,4,4-hexafluoro-1-butanol	182.06	C4H4OF6	saturated halogen-containing oxygenate (multiple halogens)	OCC(C(C(F)(F)F)F)(F)F	InChI=1S/C4H4F6O/c5-2(4(8,9)10)3(6,7)1-11/h2,11H,1H2	LVFXLZRISXUAIL-UHFFFAOYSA-N	1.3e-13	0.25		2.26e-12	848		250	430															6.3e-13	0.1		9.9e-12	823		273	363
2,2,2-trifluoroethyl 2,2,2-trifluoroacetate	196.05	C4H2O2F6	saturated halogen-containing oxygenate (multiple halogens)	O=C(C(F)(F)F)OCC(F)(F)F	InChI=1S/C4H2F6O2/c5-3(6,7)1-12-2(11)4(8,9)10/h1H2	ZKUJOCJJXCPCFS-UHFFFAOYSA-N	9.4e-14	0.26																					9.4e-14	0.26
3,3,4,4,4-pentafluorobutane-1,1,2-triol	196.07	C4H5O3F5	saturated halogen-containing oxygenate (multiple halogens)	OC(C(C(F)(F)F)(F)F)C(O)O	InChI=1S/C4H5F5O3/c5-3(6,4(7,8)9)1(10)2(11)12/h1-2,10-12H	OWFCLQKQQYPDSB-UHFFFAOYSA-N
2,2,3,3,4,4,4-heptafluorobutanal	198.04	C4HOF7	saturated halogen-containing oxygenate (multiple halogens)	O=CC(C(C(F)(F)F)(F)F)(F)F	InChI=1S/C4HF7O/c5-2(6,1-12)3(7,8)4(9,10)11/h1H	IQJZGNJYXIIMGP-UHFFFAOYSA-N	5.8e-13	0.16		2.05e-12	378		252	373															2.1e-12	0.19
(Z)-1,1,1,2,3,4,4,4-octafluorobut-2-ene	200.03	C4F8	unsaturated halogen-containing hydrocarbon (multiple halogens)	F/C(=C(/C(F)(F)F)\F)/C(F)(F)F	InChI=1S/C4F8/c5-1(3(7,8)9)2(6)4(10,11)12/b2-1-	WSJULBMCKQTTIG-UPHRSURJSA-N	3.57e-13	0.15		2.79e-14	-760	2.61	230	370															7.28e-12	0.15
(E)-1,1,1,2,3,4,4,4-octafluorobut-2-ene	200.03	C4F8	unsaturated halogen-containing hydrocarbon (multiple halogens)	F/C(=C(\C(F)(F)F)/F)/C(F)(F)F	InChI=1S/C4F8/c5-1(3(7,8)9)2(6)4(10,11)12/b2-1+	WSJULBMCKQTTIG-OWOJBTEDSA-N	5.26e-13	0.16		6.75e-14	-612	1.68	230	370															7.87e-12	0.15
1,1,1,2,3,3,3-heptafluoro-2-methoxypropane	200.05	C4H3OF7	saturated halogen-containing oxygenate (multiple halogens)	COC(C(F)(F)F)(C(F)(F)F)F	InChI=1S/C4H3F7O/c1-12-2(5,3(6,7)8)4(9,10)11/h1H3	HRXXERHTOVVTQF-UHFFFAOYSA-N	1.5e-14	0.1		1.3e-12	1330		250	430															1.8e-13	0.23
1,1,1,2,2,3,3-heptafluoro-3-methoxypropane	200.05	C4H3OF7	saturated halogen-containing oxygenate (multiple halogens)	COC(C(C(F)(F)F)(F)F)(F)F	InChI=1S/C4H3F7O/c1-12-4(10,11)2(5,6)3(7,8)9/h1H3	NOPJRYAFUXTDLX-UHFFFAOYSA-N	1.1e-14	0.16		1.4e-12	1440		250	430															1.17e-13	0.19		5.19e-13	445		270	330
1,1,2,2-tetrafluoro-1-(2,2,2-trifluoroethoxy)ethane	200.05	C4H3OF7	saturated halogen-containing oxygenate (multiple halogens)	FC(C(OCC(F)(F)F)(F)F)F	InChI=1S/C4H3F7O/c5-2(6)4(10,11)12-1-3(7,8)9/h2H,1H2	CWIFAKBLLXGZIC-UHFFFAOYSA-N	9.5e-15	0.1		1.32e-12	1470		250	430															8.6e-15	0.3		1.95e-12	1616		273	363
3-(difluoromethoxy)-1,1,1,2,2-pentafluoropropane	200.05	C4H3OF7	saturated halogen-containing oxygenate (multiple halogens)	FC(OCC(C(F)(F)F)(F)F)F	InChI=1S/C4H3F7O/c5-2(6)12-1-3(7,8)4(9,10)11/h2H,1H2	NKEBKUGEYSHGKA-UHFFFAOYSA-N	1e-14	0.3		1.6e-12	1510		250	430
sevoflurane	200.05	C4H3OF7	saturated halogen-containing oxygenate (multiple halogens)	FCOC(C(F)(F)F)C(F)(F)F	InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2	DFEYYRMXOJXZRJ-UHFFFAOYSA-N	3.5e-14	0.15		8.77e-13	960		241	422															1.1e-13	0.27
2,2,3,3,4,4,4-heptafluoro-1-butanol	200.05	C4H3OF7	saturated halogen-containing oxygenate (multiple halogens)	OCC(C(C(F)(F)F)(F)F)(F)F	InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2	WXJFKAZDSQLPBX-UHFFFAOYSA-N	1e-13	0.1		1.15e-12	730		290	368															8.35e-13	0.2		1.9e-12	244		298	353
1,1,2,2,3,3,4,4-octafluorobutane	202.05	C4H2F8	haloalkane (multiple)	FC(C(C(C(F)F)(F)F)(F)F)F	InChI=1S/C4H2F8/c5-1(6)3(9,10)4(11,12)2(7)8/h1-2H	LKLFXAVIFCLZQS-UHFFFAOYSA-N	4.3e-15	0.2		7.82e-13	1548		230	420
4-bromo-3,3,4,4-tetrafluoro-1-butene	206.96	C4H3F4Br	unsaturated halogen-containing hydrocarbon (multiple halogens)	C=CC(C(Br)(F)F)(F)F	InChI=1S/C4H3BrF4/c1-2-3(6,7)4(5,8)9/h2H,1H2	GVCWGFZDSIWLMO-UHFFFAOYSA-N	1.7e-12	0.1		8.7e-13	-200		250	370
1,1,2,2,3,3,3-heptafluoropropyl formate	214.04	C4HO2F7	saturated halogen-containing oxygenate (multiple halogens)	O=COC(C(C(F)(F)F)(F)F)(F)F	InChI=1S/C4HF7O2/c5-2(6,3(7,8)9)4(10,11)13-1-12/h1H	QRPXLOVCJSWXTK-UHFFFAOYSA-N	2.02e-14	0.25		1.45e-12	1274		253	328															9.1e-15	0.35
2,2,3,3,4,4,4-heptafluorobutanoic acid	214.04	C4HO2F7	saturated halogen-containing oxygenate (multiple halogens)	OC(=O)C(C(C(F)(F)F)(F)F)(F)F	InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)	YPJUNDFVDDCYIH-UHFFFAOYSA-N	1.5e-13	0.3
1,1,1,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethane	218.05	C4H2OF8	saturated halogen-containing oxygenate (multiple halogens)	FC(C(OC(C(F)(F)F)F)(F)F)F	InChI=1S/C4H2F8O/c5-1(6)4(11,12)13-2(7)3(8,9)10/h1-2H	MZCHBFQEZMHILC-UHFFFAOYSA-N	4.1e-15	0.3		5.5e-13	1462		267	407
2-(difluoromethoxy)-1,1,1,3,3,3-hexafluoropropane	218.05	C4H2OF8	saturated halogen-containing oxygenate (multiple halogens)	FC(OC(C(F)(F)F)C(F)(F)F)F	InChI=1S/C4H2F8O/c5-2(6)13-1(3(7,8)9)4(10,11)12/h1-2H	UNIYHTKWMKXESF-UHFFFAOYSA-N	2.8e-15	0.2		1.03e-12	1760		284	398
1-(difluoromethoxy)-1,1,2,3,3,3-hexafluoropropane	218.05	C4H2OF8	saturated halogen-containing oxygenate (multiple halogens)	FC(OC(C(C(F)(F)F)F)(F)F)F	InChI=1S/C4H2F8O/c5-1(3(8,9)10)4(11,12)13-2(6)7/h1-2H	WSIIYENBWBHASS-UHFFFAOYSA-N	1.6e-15	0.5																					6.3e-17	0.3
2-bromo-3,3,4,4,4-pentafluoro-1-butene	224.95	C4H2F5Br	unsaturated halogen-containing hydrocarbon (multiple halogens)	BrC(=C)C(C(F)(F)F)(F)F	InChI=1S/C4H2BrF5/c1-2(5)3(6,7)4(8,9)10/h1H2	AAYAPGNGKQASNS-UHFFFAOYSA-N	3.3e-12	0.1		9.5e-13	-370		250	370															8.87e-11	0.2
1,2-bis(difluoromethoxy)-1,1,2,2-tetrafluoroethane	234.04	C4H2O2F8	saturated halogen-containing oxygenate (multiple halogens)	FC(OC(C(OC(F)F)(F)F)(F)F)F	InChI=1S/C4H2F8O2/c5-1(6)13-3(9,10)4(11,12)14-2(7)8/h1-2H	YLKPVUPQPLZCQV-UHFFFAOYSA-N	4.7e-15		1.5
1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propane	236.04	C4HOF9	saturated halogen-containing oxygenate (multiple halogens)	FC(C(OC(F)(F)F)(F)F)C(F)(F)F	InChI=1S/C4HF9O/c5-1(2(6,7)8)3(9,10)14-4(11,12)13/h1H	XDHKPUUGCABIMF-UHFFFAOYSA-N	1.55e-15	0.25		4.1e-13	1662		270	406
1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propane	236.04	C4HOF9	saturated halogen-containing oxygenate (multiple halogens)	FC(OC(C(F)(F)F)C(F)(F)F)(F)F	InChI=1S/C4HF9O/c5-2(6,7)1(3(8,9)10)14-4(11,12)13/h1H	IWMGNKJZYDDBBM-UHFFFAOYSA-N	3e-16	0.3																					1.3e-18		1.5
1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)-2-propanol	236.04	C4HOF9	saturated halogen-containing oxygenate (multiple halogens)	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H	XZNOAVNRSFURIR-UHFFFAOYSA-N	8.4e-16	0.1
methylenecyclobutane	68.12	C5H8	cyclic monoalkene	C=C1CCC1	InChI=1S/C5H8/c1-5-3-2-4-5/h1-4H2	QIRVGKYPAOQVNP-UHFFFAOYSA-N									1.9e-17	0.42						4.2e-13		1.5
3-methyl-1,2-butadiene	68.12	C5H8	allene	C=C=C(C)C	InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3	PAKGDPSCXSUALC-UHFFFAOYSA-N	5.7e-11	0.3
(Z)-1,3-pentadiene	68.12	C5H8	acyclic conjugated dialkene	C/C=C\C=C	InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4-	PMJHHCWVYXUKFD-PLNGDYQASA-N	1.07e-10	0.25		1.67e-11	-555		294	468	2.8e-17	0.14						1.6e-12	0.31
(3E)-penta-1,3-diene	68.12	C5H8	acyclic conjugated dialkene	C/C=C/C=C	InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+	PMJHHCWVYXUKFD-SNAWJCMRSA-N	1.16e-10	0.37		1.41e-11	-628		294	468	4.31e-17			2.1e-15	1158	240	324	1.8e-12	0.33
1,4-pentadiene	68.12	C5H8	acyclic di-/polyalkene	C=CCC=C	InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2	QYZLKGVUSQXAMU-UHFFFAOYSA-N	5.41e-11	0.2		1.04e-11	-492		294	468	1.45e-17	0.3						2.3e-14		1.5
cyclopentene	68.12	C5H8	cyclic monoalkene	C1CC=CC1	InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2	LPIQUOYDBNQMRZ-UHFFFAOYSA-N	6.7e-11	0.35							5.6e-16	0.15		1.78e-15	345	270	330	4.8e-13	0.33						3.7e-10	0.19
isoprene	68.12	C5H8	acyclic conjugated dialkene	C=CC(=C)C	InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3	RRHGJUQNOFWUDK-UHFFFAOYSA-N	1e-10	0.15		2.7e-11	-390		240	430	1.28e-17	0.2		1.05e-14	2000	240	360	6.5e-13		1.4	2.95e-12	450	250	390	4.1e-10	0.14		7.6e-11	-500		233	320
1,2-pentadiene	68.12	C5H8	allene	CCC=C=C	InChI=1S/C5H8/c1-3-5-4-2/h5H,1,4H2,2H3	LVMTVPFRTKXRPH-UHFFFAOYSA-N	3.6e-11	0.31
(Z/E)-1,3-pentadiene	68.12	C5H8	acyclic conjugated dialkene	CC=CC=C	InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3	PMJHHCWVYXUKFD-UHFFFAOYSA-N									4.3e-17	0.35
1-pentyne	68.12	C5H8	alkyne	CCCC#C	InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3	IBXNCJKFFQIKKY-UHFFFAOYSA-N	9.62e-12															6.2e-16	0.5		2.98e-11	3212	295	473
cyclopentane	70.13	C5H10	cyclic alkane	C1CCCC1	InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2	RGSFGYAAUTVSQA-UHFFFAOYSA-N	4.77e-12	0.15		1.84e-12	-288	2.13	222	1341								1.45e-16	0.15						2.9e-10	0.21		2.9e-10	0		249	364
3-methyl-1-butene	70.13	C5H10	terminal monoalkene	C=CC(C)C	InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3	YHQXBTXEYZIYOV-UHFFFAOYSA-N	3.18e-11	0.2		5.32e-12	-533		299	423	7.3e-18	0.37		7.24e-14	2741	296	349	1.4e-14	0.29						3.29e-10	0.11
(Z)-2-pentene	70.13	C5H10	acyclic internal monoalkene	CC/C=C\C	InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3-	QMMOXUPEWRXHJS-HYXAFXHYSA-N	6.5e-11	0.31							1.28e-16	0.3		3.7e-15	1002	278	353	6.8e-13		1.5
(E)-2-pentene	70.13	C5H10	acyclic internal monoalkene	CC/C=C/C	InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+	QMMOXUPEWRXHJS-HWKANZROSA-N	6.7e-11	0.3							1.59e-16	0.2		7.1e-15	1132	278	353	3.9e-13		1.5
2-methyl-2-butene	70.13	C5H10	acyclic internal monoalkene	CC=C(C)C	InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3	BKOOMYPCSUNDGP-UHFFFAOYSA-N	8.69e-11	0.2		1.92e-11	-450		299	426	4.03e-16	0.35		6.51e-15	829	227	363	9.4e-12	0.35						3.8e-10	0.21
2-methyl-1-butene	70.13	C5H10	terminal monoalkene	CCC(=C)C	InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3	MHNNAWXXUZQSNM-UHFFFAOYSA-N	6.1e-11	0.3							1.37e-17	0.2		6.18e-15	1822	278	353	5e-13		2					3.58e-10	0.11
1-pentene	70.13	C5H10	terminal monoalkene	CCCC=C	InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3	YWAKXRMUMFPDSH-UHFFFAOYSA-N	3.22e-11	0.15		1.06e-13	-1709.9	3.08	262	1379	1.06e-17	0.3		2.13e-15	1580	240	353	1.5e-14	0.33						4.2e-10	0.19
2,2-dimethylpropane	72.15	C5H12	branched alkane	CC(C)(C)C	InChI=1S/C5H12/c1-5(2,3)4/h1-4H3	CRSOQBOWXPBRES-UHFFFAOYSA-N	9.1e-13	0.1		1.3e-12	102	2.1	287	1259															1.1e-10	0.18		1.1e-10	0		193	593
2-methylbutane	72.15	C5H12	branched alkane	CCC(C)C	InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3	QWTDNUCVQCZILF-UHFFFAOYSA-N	3.74e-12	0.2		1.01e-11	296		213	407								1.7e-16	0.18		1.5e-12	2707	298	423	2.1e-10	0.14
n-pentane	72.15	C5H12	normal alkane	CCCCC	InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3	OFBQJSOFQDEBGM-UHFFFAOYSA-N	3.76e-12	0.1		2.58e-12	-115.8	1.83	233	1364								8.3e-17	0.22						2.7e-10	0.15
2-methylfuran	82.1	C5H6O	furan	Cc1ccco1	InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3	VQKFNUFAXTZWDK-UHFFFAOYSA-N	7e-11	0.15														2.42e-11	0.15						3.9e-10	0.26
3-methylfuran	82.1	C5H6O	furan	Cc1cocc1	InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3	KJRRQXYWFQKJIP-UHFFFAOYSA-N	9.53e-11	0.2		3.37e-11	-310		273	368	2e-17		2					1.26e-11	0.14						4e-10	0.25
(E)-3-penten-2-one	84.12	C5H8O	unsaturated ketone	C/C=C/C(=O)C	InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+	LABTWGUMFABVFG-ONEGZZNKSA-N																1e-14	0.5
3-methyl-3-buten-2-one	84.12	C5H8O	unsaturated ketone	CC(=O)C(=C)C	InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3	ZGHFDIIVVIFNPS-UHFFFAOYSA-N	5e-11	0.4							1.18e-17	0.18						8.3e-15		1.75					2.38e-10	0.11
3-methyl-2-butenal	84.12	C5H8O	unsaturated aldehyde	O=CC=C(C)C	InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3	SEPQTYODOKLVSB-UHFFFAOYSA-N	6.21e-11								1.82e-18	0.14													2.74e-10	0.15
(E)-2-methyl-2-butenal	84.12	C5H8O	unsaturated aldehyde	C/C=C(/C=O)\C	InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+	ACWQBUSCFPJUPN-HWKANZROSA-N	4.08e-11	0.2		6.9e-12	-526		263	353	5.34e-18	0.14
3-penten-2-one	84.12	C5H8O	unsaturated ketone	CC=CC(=O)C	InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3	LABTWGUMFABVFG-UHFFFAOYSA-N	5.95e-11	0.15							3.08e-17	0.15													2.5e-10	0.32
5-methyl-2,3-dihydrofuran	84.12	C5H8O	unsaturated ether	CC1=CCCO1	InChI=1S/C5H8O/c1-5-3-2-4-6-5/h3H,2,4H2,1H3	BGCWDXXJMUHZHE-UHFFFAOYSA-N	2.18e-10	0.1							3.5e-15	0.4						1.68e-10	0.3
1-penten-3-one	84.12	C5H8O	unsaturated ketone	CCC(=O)C=C	InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3	JLIDVCMBCGBIEY-UHFFFAOYSA-N	2.62e-11	0.15		4.77e-12	-507		263	353	6e-18	0.4						9.9e-17	0.28						2.9e-10	0.41
(E)-2-pentenal	84.12	C5H8O	unsaturated aldehyde	CC/C=C/C=O	InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+	DTCCTIQRPGSLPT-ONEGZZNKSA-N	4.4e-11	0.3		7.9e-12	-510		244	374	1.45e-18	0.15		1.63e-16	1406	273	353	1.7e-14	0.4						1.92e-10	0.46
cyclopentanone	84.12	C5H8O	ketone	O=C1CCCC1	InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2	BGTOWKSIORTVQH-UHFFFAOYSA-N	2.9e-12	0.35																					1.1e-10	0.18
cyclobutanecarbaldehde	84.12	C5H8O	aldehyde	O=CC1CCC1	InChI=1S/C5H8O/c6-4-5-2-1-3-5/h4-5H,1-3H2	INVYSLWXPIEDIQ-UHFFFAOYSA-N	2.63e-11	0.4														2.06e-14	0.3
oxane	86.13	C5H10O	ether	C1CCCOC1	InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2	DHXVGJBLRPWPCS-UHFFFAOYSA-N	1.2e-11	0.17		7.8e-12	-136		263	372															2.26e-10	0.16
3-methyl-3-buten-1-ol	86.13	C5H10O	unsaturated alcohol	CC(=C)CCO	InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3	CPJRRXSHAYUTGL-UHFFFAOYSA-N	9.4e-11	0.15		6.1e-12	-814		263	369	6.8e-18	0.19						2.6e-13	0.3						4.27e-10	0.35
2,2-dimethylpropanal	86.13	C5H10O	aldehyde	O=CC(C)(C)C	InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3	FJJYHTVHBVXEEQ-UHFFFAOYSA-N	2.78e-11	0.2		5.3e-12	-494		243	425								2.4e-14	0.2						1.42e-10	0.2
2-methyl-3-buten-2-ol	86.13	C5H10O	unsaturated alcohol	C=CC(O)(C)C	InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3	HNVRRHSXBLFLIG-UHFFFAOYSA-N	6.3e-11	0.26		8.1e-12	-610		230	300	1e-17		1.6					1.2e-14		1.6	4.6e-14	400	260	400	3.01e-10	0.3
3-methyl-2-buten-1-ol	86.13	C5H10O	unsaturated alcohol	OCC=C(C)C	InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3	ASUAYTHWZCLXAN-UHFFFAOYSA-N	1.6e-10	0.25														9.6e-13	0.4						4.49e-10	0.4		4.49e-10	0		257	299
3-methyl-2-butanone	86.13	C5H10O	ketone	CC(=O)C(C)C	InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3	SYBYTAAJFKOIEJ-UHFFFAOYSA-N	3e-12	0.4		1.45e-12	-219		253	372															6.8e-11	0.1
3-methylbutanal	86.13	C5H10O	aldehyde	O=CCC(C)C	InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3	YGHRJJRRZDOVPD-UHFFFAOYSA-N	2.59e-11	0.2														2.19e-14	0.3		4.9e-11	2300	298	433	2.07e-10		1.3
(Z)-2-penten-1-ol	86.13	C5H10O	unsaturated alcohol	CC/C=C\CO	InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-	BTSIZIIPFNVMHF-ARJAWSKDSA-N	1.17e-10	0.15							1.35e-16	0.35						1.56e-13	0.3						3.3e-10	0.15
2-methyloxolane	86.13	C5H10O	ether	CC1CCCO1	InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3	JWUJQDFVADABEY-UHFFFAOYSA-N	2.46e-11	0.2		2.57e-12	-673		240	400															2.65e-10	0.16
3-pentanone	86.13	C5H10O	ketone	CCC(=O)CC	InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3	FDPIMTJIUBPUKL-UHFFFAOYSA-N	2e-12	0.3																					8e-11	0.15		6.6e-11	-58		210	440
2-methylbutanal	86.13	C5H10O	aldehyde	CC(C=O)CC	InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3	BYGQBDHUGHBGMD-UHFFFAOYSA-N	3.33e-11	0.4														2.67e-14	0.3		3e-11	2100	298	433
1-penten-3-ol	86.13	C5H10O	unsaturated alcohol	CCC(C=C)O	InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3	VHVMXWZXFBOANQ-UHFFFAOYSA-N	6.33e-11	0.15		7.11e-12	-651.21891846488		263	353	1.69e-17	0.15						1.4e-14	0.43						2.74e-10	0.35
2-penten-1-ol	86.13	C5H10O	unsaturated alcohol	CCC=CCO	InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3	BTSIZIIPFNVMHF-UHFFFAOYSA-N
2-pentanone	86.13	C5H10O	ketone	CCCC(=O)C	InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3	XNLICIUVMPYHGG-UHFFFAOYSA-N	4.1e-12	0.3		3.8e-13	-705		248	323															1.16e-10	0.29
n-pentanal	86.13	C5H10O	aldehyde	CCCCC=O	InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3	HGBOYTHUEUWSSQ-UHFFFAOYSA-N	2.66e-11	0.15		8.6e-12	-336		243	410								1.62e-14	0.2						2.4e-10	0.15		5.3e-11	-450		265	381
1-ethenoxypropane	86.13	C5H10O	unsaturated ether	CCCOC=C	InChI=1S/C5H10O/c1-3-5-6-4-2/h4H,2-3,5H2,1H3	OVGRCEFMXPHEBL-UHFFFAOYSA-N	1e-10	0.15		9.3e-12	-708		233	373	2.3e-16	0.39						1.7e-12	0.31						4.23e-10	0.2		1.9e-9	450		253	298
1-ethoxy-1-propene	86.13	C5H10O	unsaturated ether	CCOC=CC	InChI=1S/C5H10O/c1-3-5-6-4-2/h3,5H,4H2,1-2H3	XDHOEHJVXXTEDV-UHFFFAOYSA-N
cyclopentanol	86.13	C5H10O	alcohol or glycol	OC1CCCC1	InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2	XCIXKGXIYUWCLL-UHFFFAOYSA-N	1.1e-11	0.2
2,2-dimethyl-1-propanol	88.15	C5H12O	alcohol or glycol	OCC(C)(C)C	InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3	KPSSIOMAKSHJJG-UHFFFAOYSA-N	5.49e-12	0.2		5e-12	-28		293	377
3-methyl-2-butanol	88.15	C5H12O	alcohol or glycol	CC(C(C)C)O	InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3	MXLMTQWGSQIYOW-UHFFFAOYSA-N	1.19e-11	0.15		2.5e-12	-464		254	373															1.2e-10	0.25		6.6e-11	-177		267	384
3-methyl-1-butanol	88.15	C5H12O	alcohol or glycol	OCCC(C)C	InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3	PHTQWCKDNZKARW-UHFFFAOYSA-N	1.39e-11	0.15		1.5e-12	-664		263	368								2.28e-15	0.3						2.5e-10	0.2
2-methyl-2-butanol	88.15	C5H12O	alcohol or glycol	CCC(O)(C)C	InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3	MSXVEPNJUHWQHW-UHFFFAOYSA-N	3.42e-12	0.3		2e-12	-160		263	354															7.3e-11	0.25		2.4e-11	-331		267	384
3-pentanol	88.15	C5H12O	alcohol or glycol	CCC(CC)O	InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3	AQIXEPGDORPWBJ-UHFFFAOYSA-N	1.3e-11	0.15																					2e-10	0.25
2-pentanol	88.15	C5H12O	alcohol or glycol	CCCC(O)C	InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3	JYVLIDXNZAXMDK-UHFFFAOYSA-N	1.1e-11	0.2																					2.2e-10	0.27
1-pentanol	88.15	C5H12O	alcohol or glycol	CCCCCO	InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3	AMQJEAYHLZJPGS-UHFFFAOYSA-N	1.1e-11	0.15																					2.4e-10	0.17
1-methoxybutane	88.15	C5H12O	ether	CCCCOC	InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3	CXBDYQVECUFKRK-UHFFFAOYSA-N	1.45e-11	0.25		1.01e-11	-107		247	353								1.88e-15	0.4						2.86e-10	0.2
methyl t-butyl ether	88.15	C5H12O	ether	COC(C)(C)C	InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3	BZLVMXJERCGZMT-UHFFFAOYSA-N	3.1e-12	0.16		1.87e-13	-843	3.34	231	753								7e-16	0.5		2.5e-12	2435	258	373	1.5e-10	0.15
furfural	96.08	C5H4O2	unsaturated non-aromatic oxygenate	O=Cc1ccco1	InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H	HYBBIBNJHNGZAN-UHFFFAOYSA-N	3.5e-11	0.31																					3.5e-11	0.31
3-furfural	96.08	C5H4O2	unsaturated non-aromatic oxygenate	O=Cc1cocc1	InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H	AZVSIHIBYRHSLB-UHFFFAOYSA-N	4.9e-11	0.31														3.41e-12	0.3						4.9e-11	0.31
(Z/E)-4-oxo-2-pentenal	98.1	C5H6O2	unsaturated non-aromatic oxygenate	O=CC=CC(=O)C	InChI=1S/C5H6O2/c1-5(7)3-2-4-6/h2-4H,1H3	GBLMMVFQENXAFZ-UHFFFAOYSA-N	6.2e-11		1.6						4.8e-18	0.4
5-methyl-3H-furan-2-one	98.1	C5H6O2	unsaturated ester	O=C1CC=C(O1)C	InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3	QOTQFLOTGBBMEX-UHFFFAOYSA-N	6.78e-11	0.25														3.01e-12	0.2
1-methyl-2-pyrrolidone	99.13	C5H9NO	amine	O=C1CCCN1C	InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3	SECXISVLQFMRJM-UHFFFAOYSA-N	2.3e-11	0.22														1.5e-13	0.3		6.1e-11	1792	296	353
isopropenyl acetate	100.12	C5H8O2	unsaturated ester	CC(=C)OC(=O)C	InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3	HETCEOQFVDFGSY-UHFFFAOYSA-N	6.72e-11	0.2		4.36e-12	-815		243	372	7e-19	0.43						2.23e-14	0.3						4.44e-10	0.25
oxopentanal	100.12	C5H8O2	saturated mixed oxygenate	O=CCCC(=O)C	InChI=1S/C5H8O2/c1-5(7)3-2-4-6/h4H,2-3H2,1H3	KEHNRUNQZGRQHU-UHFFFAOYSA-N	1.2e-11	0.42														3.1e-15	0.4
allyl acetate	100.12	C5H8O2	unsaturated ester	CC(=O)OCC=C	InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3	FWZUNOYOVVKUNF-UHFFFAOYSA-N	2.82e-11	0.15		2.41e-12	-732		243	372	2.15e-18	0.23						1.1e-14	0.4						1.9e-10	0.45
4-hydroxy-3-penten-2-one	100.12	C5H8O2	unsaturated non-aromatic oxygenate	CC(=CC(=O)C)O	InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3	POILWHVDKZOXJZ-UHFFFAOYSA-N	9e-11	0.2		3.3e-12	-985		285	310
gamma-valerolactone	100.12	C5H8O2	ester	CC1CCC(=O)O1	InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3	GAEKPEKOJKCEMS-UHFFFAOYSA-N	2.91e-12	0.25																					3.41e-11	0.48
3-methyloxolan-2-one	100.12	C5H8O2	ester	O=C1OCCC1C	InChI=1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3	QGLBZNZGBLRJGS-UHFFFAOYSA-N	1.81e-12																						3.42e-11	0.18
vinyl propanoate	100.12	C5H8O2	unsaturated ester	CCC(=O)OC=C	InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h4H,2-3H2,1H3	UIWXSTHGICQLQT-UHFFFAOYSA-N	2.46e-11	0.11							5.3e-18	0.25													2.06e-10	0.3
2-pentenoic acid	100.12	C5H8O2	unsaturated non-aromatic oxygenate	CCC=CC(=O)O	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)	YIYBQIKDCADOSF-UHFFFAOYSA-N									3.1e-18	0.1
ethyl acrylate	100.12	C5H8O2	unsaturated ester	CCOC(=O)C=C	InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3	JIGUQPWFLRLWPJ-UHFFFAOYSA-N	1.59e-11	0.2		2.5e-12	-552		255	374	1.3e-18	0.1						1.6e-16	0.38						2.18e-10	0.34
(E)-4-methoxybut-3-en-2-one	100.12	C5H8O2	unsaturated non-aromatic oxygenate	CO/C=C/C(=O)C	InChI=1S/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3/b4-3+	VLLHEPHWWIDUSS-ONEGZZNKSA-N	1.28e-10	0.15
methyl crotonate	100.12	C5H8O2	unsaturated ester	C/C=C/C(=O)OC	InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+	MCVVUJPXSBQTRZ-ONEGZZNKSA-N	3.92e-11	0.25		3.27e-12	-740		288	314	5.18e-18	0.2						1.85e-15	0.3						2.1e-10	0.2
methyl methacrylate	100.12	C5H8O2	unsaturated ester	COC(=O)C(=C)C	InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3	VVQNEPGJFQJSBK-UHFFFAOYSA-N	4.07e-11	0.2		2.68e-12	-811		255	351	6.55e-18	0.15						3.29e-15	0.15						2.54e-10	0.3
4-methoxy-3-buten-2-one	100.12	C5H8O2	unsaturated non-aromatic oxygenate	COC=CC(=O)C	InChI=1S/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3	VLLHEPHWWIDUSS-UHFFFAOYSA-N									1.3e-17	0.31
N,N-dimethylpropanamide	101.15	C5H11NO	amine	CCC(=O)N(C)C	InChI=1S/C5H11NO/c1-4-5(7)6(2)3/h4H2,1-3H3	MBHINSULENHCMF-UHFFFAOYSA-N	2.09e-11			3.54e-12	-530		300	384								1.4e-14	0.3		1.2e-10	2691	273	353
1,3-dioxepane	102.13	C5H10O2	ether	C1CCCOCO1	InChI=1S/C5H10O2/c1-2-4-7-5-6-3-1/h1-5H2	CZLMRJZAHXYRIX-UHFFFAOYSA-N	1.4e-11	0.21		6e-12	-250		263	372
3-hydroxy-3-methyl-2-butanone	102.13	C5H10O2	alcohol ketone	CC(=O)C(O)(C)C	InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3	BNDRWEVUODOUDW-UHFFFAOYSA-N	8.5e-13	0.4																					1.13e-10	0.15
5-hydroxy-2-pentanone	102.13	C5H10O2	alcohol ketone	OCCCC(=O)C	InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3	JSHPTIGHEWEXRW-UHFFFAOYSA-N	1.55e-11	0.26
tert-butyl formate	102.13	C5H10O2	ester	O=COC(C)(C)C	InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3	RUPAXCPQAAOIPB-UHFFFAOYSA-N	7.82e-13	0.25		4.87e-13	-145	2	253	372															1.45e-11	0.35
isopropyl acetate	102.13	C5H10O2	ester	CC(OC(=O)C)C	InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3	JMMWKPVZQRWMSS-UHFFFAOYSA-N	3.79e-12	0.2		4.1e-14	-1353	2	253	372															2.29e-11	0.3