Propene

Formula: C₃H₆
Molecular weight: 42.0797
IUPAC Standard InChI: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
IUPAC Standard InChIKey: QQONPFPTGQHPMA-UHFFFAOYSA-N
CAS Registry Number: 115-07-1
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Isotopologues:
- Propene-d6
Other names: Propylene; 1-Propene; Methylethylene; 1-Propylene; CH3CH=CH2; Methylethene; NCI-C50077; UN 1077; R 1270
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Gas phase thermochemistry data

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Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	4.879	kcal/mol	Eqk	Furuyama, Golden, et al., 1969	ALS
Δ_fH°_gas	4.879	kcal/mol	Cm	Lacher, Walden, et al., 1950	Heat of hydrobromination; ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_gas	-491.83 ± 0.27	kcal/mol	Cm	Wiberg and Fenoglio, 1968	Corresponding Δ_fHº_gas = 4.73 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_gas	-491.8 ± 0.1	kcal/mol	Cm	Rossini and Knowlton, 1937	Reanalyzed by Cox and Pilcher, 1970, Original value = -491.74 ± 0.15 kcal/mol; Corresponding Δ_fHº_gas = 4.71 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
8.210	50.	Thermodynamics Research Center, 1997	p=1 bar. Recommended entropies and heat capacities are in good agreement with other statistically calculated values [ Crawford B.L., 1939, Kilpatrick J.E., 1946, Kilpatrick J.E., 1947, Chao J., 1975] as well as with ab initio value of S(298.15 K)=266.82 J/mol*K [ East A.L.L., 1997].; GT
9.338	100.
10.60	150.
12.01	200.
14.45	273.15
15.37	298.15
15.44	300.
19.23	400.
22.75	500.
25.813	600.
28.463	700.
30.765	800.
32.772	900.
34.522	1000.
36.049	1100.
37.380	1200.
38.540	1300.
39.551	1400.
40.435	1500.
42.194	1750.
43.475	2000.
44.429	2250.
45.151	2500.
45.707	2750.
46.147	3000.

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
10.64	148.2	Bier K., 1974	Please also see Kistiakowsky G.B., 1940, Kistiakowsky G.B., 1940, 2, Telfair D., 1942.; GT
10.86	157.6
12.48	213.1
12.69	220.1
12.83	223.7
13.97	258.0
14.29	270.
14.36 ± 0.031	272.29
14.69	280.
15.16	291.1
15.25 ± 0.031	298.15
15.47 ± 0.031	299.33
15.47	300.
16.23	320.
16.22 ± 0.033	323.15
16.74 ± 0.041	333.86
16.98	340.
17.16 ± 0.033	348.15
17.72	360.
17.80 ± 0.036	365.15
17.93 ± 0.02	367.11
18.11 ± 0.036	373.15
19.08 ± 0.038	378.15
18.44	380.
19.16	400.
19.88	420.
19.98 ± 0.041	423.15
20.58	440.
20.90 ± 0.041	448.15
21.28	460.
21.79 ± 0.043	473.15
21.97	480.
22.65	500.
22.99	510.

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Gas Chromatography, References, Notes

Data compiled by: Coblentz Society, Inc.

GAS (150 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, IR Spectrum, References, Notes

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Porapack Q	100.	292.	Ji, Majors, et al., 1999
Capillary	CP Sil 5 CB	20.	294.	Do and Raulin, 1992	25. m/0.15 mm/2. μm, H2
Capillary	PoraPLOT Q	160.	300.	Do and Raulin, 1989	10. m/0.32 mm/10. μm, H2
Capillary	OV-1	20.	289.	Nijs and Jacobs, 1981	He; Column length: 150. m; Column diameter: 0.50 mm
Capillary	Squalane	50.	283.3	Schröder, 1980
Packed	Squalane	80.	287.	Chrétien and Dubois, 1977
Capillary	Squalane	40.	289.	Matukuma, 1969	N2; Column length: 91.4 m; Column diameter: 0.25 mm
Packed	Squalane	27.	287.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	49.	287.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	67.	288.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	86.	288.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	26.	289.	Zulaïca and Guiochon, 1966	Column length: 10. m

Kovats' RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH-100	283.	Haagen-Smit Laboratory, 1997	He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min)
Capillary	DB-1	290.	Hoekman, 1993	60. m/0.32 mm/1.0 μm, He; Program: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Chromosorb 101	295.	Voorhees, Hileman, et al., 1975	10. K/min; T_start: 0. C; T_end: 220. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Packed	SE-30	294.	Peng, Ding, et al., 1988	Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Polydimethyl siloxane: CP-Sil 5 CB	286.	Bramston-Cook, 2013	60. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
Capillary	Petrocol DH	294.	Supelco, 2012	100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
Capillary	Ultra-ALLOY-5	295.	Tsuge, Ohtan, et al., 2011	30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min
Capillary	Ultra-ALLOY-5	295.	Tsuge, Ohtan, et al., 2011	30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min
Capillary	Ultra-ALLOY-5	295.	Tsuge, Ohtan, et al., 2011	30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min
Capillary	Ultra-ALLOY-5	295.	Tsuge, Ohtan, et al., 2011	30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min
Capillary	Ultra-ALLOY-5	298.	Tsuge, Ohtan, et al., 2011	30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min
Capillary	OV-101	290.	Chupalov and Zenkevich, 1996	N2, 3. K/min; Column length: 52. m; Column diameter: 0.26 mm; T_start: 50. C; T_end: 220. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Methyl Silicone	288.	Chen and Feng, 2007	Program: not specified
Capillary	Methyl Silicone	290.	Blunden, Aneja, et al., 2005	60. m/0.32 mm/1.0 μm, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min)
Capillary	Methyl Silicone	290.	Zenkevich, 2000	Program: not specified
Capillary	SPB-1	283.	Flanagan, Streete, et al., 1997	60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
Capillary	Polydimethyl siloxanes	290.	Zenkevich, Chupalov, et al., 1996	Program: not specified
Capillary	Polydimethyl siloxanes	290.	Zenkevich and Chupalov, 1996	Program: not specified
Capillary	SPB-1	283.	Strete, Ruprah, et al., 1992	60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
Capillary	SPB-1	310.	Strete, Ruprah, et al., 1992	60. m/0.53 mm/5.0 μm, Helium; Program: not specified
Packed	Apieson L	280.	Kojima, Fujii, et al., 1980	Chromosorb W; Column length: 20. m; Program: not specified
Packed	SE-30	290.	Robinson and Odell, 1971	N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold)

References

Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, Notes

Furuyama, Golden, et al., 1969
Furuyama, S.; Golden, D.M.; Benson, S.W., Thermochemistry of the gas phase equilibria i-C₃H₇I = C₃H₆ + HI, n-C₃H₇I = i-C₃H₇I, and C₃H₆ + 2HI = C₃H₈ + I₂, J. Chem. Thermodyn., 1969, 1, 363-375. [all data]

Lacher, Walden, et al., 1950
Lacher, J.R.; Walden, C.H.; Lea, K.R.; Park, J.D., Vapor phase heats of hydrobromination of cyclopropane and propylene, J. Am. Chem. Soc., 1950, 72, 331-333. [all data]

Wiberg and Fenoglio, 1968
Wiberg, K.B.; Fenoglio, R.A., Heats of formation of C₄H₆ hydrocarbons, J. Am. Chem. Soc., 1968, 90, 3395-3397. [all data]

Rossini and Knowlton, 1937
Rossini, F.d.; Knowlton, J.W., Calorimetric determination of the heats of combustion of ethylene and propylene, J. Res. NBS, 1937, 19, 249-262. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]

Crawford B.L., 1939
Crawford B.L., Jr., The entropy and heat capacity of propylene, J. Am. Chem. Soc., 1939, 61, 2980-2981. [all data]

Kilpatrick J.E., 1946
Kilpatrick J.E., Heat content, free energy function, entropy, and heat capacity of ethylene, propylene, and the four butenes to 1500 K, J. Res. Nat. Bur. Stand, 1946, 37, 163-171. [all data]

Kilpatrick J.E., 1947
Kilpatrick J.E., Normal coordinate analysis of the vibrational frequencies of ethylene, propylene, cis-2-butene, trans-2-butene, and isobutene, J. Res. Nat. Bur. Stand., 1947, 38, 191-209. [all data]

Chao J., 1975
Chao J., Ideal gas thermodynamic properties of ethylene and propylene, J. Phys. Chem. Ref. Data, 1975, 4, 251-261. [all data]

East A.L.L., 1997
East A.L.L., Ab initio statistical thermodynamical models for the computation of third-law entropies, J. Chem. Phys., 1997, 106, 6655-6674. [all data]

Bier K., 1974
Bier K., Thermodynamic properties of propylene from calorimetric measurements, J. Chem. Thermodyn., 1974, 6, 1039-1052. [all data]

Kistiakowsky G.B., 1940
Kistiakowsky G.B., The low temperature gaseous heat capacities of certain C3 hydrocarbons, J. Chem. Phys., 1940, 8, 970-977. [all data]

Kistiakowsky G.B., 1940, 2
Kistiakowsky G.B., Gaseous heat capacities. II, J. Chem. Phys., 1940, 8, 610-618. [all data]

Telfair D., 1942
Telfair D., Supersonic measurement of the heat capacity of propylene, J. Chem. Phys., 1942, 10, 167-171. [all data]

Ji, Majors, et al., 1999
Ji, Z.; Majors, R.E.; Guthrie, E.J., Review. Porous layer open-tubular capillary columns: preparations, applications, and future directions, J. Chromatogr. A, 1999, 842, 1-2, 115-142, https://doi.org/10.1016/S0021-9673(99)00126-0 . [all data]

Do and Raulin, 1992
Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 1992, 591, 1-2, 297-301, https://doi.org/10.1016/0021-9673(92)80247-R . [all data]

Do and Raulin, 1989
Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 1989, 481, 45-54, https://doi.org/10.1016/S0021-9673(01)96751-2 . [all data]

Nijs and Jacobs, 1981
Nijs, H.H.; Jacobs, P.A., On-Line Single Run Analysis of Effluents from a Fischer-Tropsch Reactor, J. Chromatogr. Sci., 1981, 19, 1, 40-45, https://doi.org/10.1093/chromsci/19.1.40 . [all data]

Schröder, 1980
Schröder, I.H., Retention Indices of Hydrocarbons up to C₁₄ for the Stationary Phase Squalane, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1980, 3, 1, 38-44, https://doi.org/10.1002/jhrc.1240030115 . [all data]

Chrétien and Dubois, 1977
Chrétien, J.R.; Dubois, J.E., Topological analysis of gas-liquid chromatographic behavior of alkenes, Anal. Chem., 1977, 49, 6, 747-756, https://doi.org/10.1021/ac50014a021 . [all data]

Matukuma, 1969
Matukuma, A., Retention indices of alkanes through C₁₀ and alkenes through C₈ and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 1969, 7, 55-75. [all data]

Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203 . [all data]

Zulaïca and Guiochon, 1966
Zulaïca, J.; Guiochon, G., Analyse des hauts polymères par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application à quelques hydrocarbures macromoléculaires purs, Bull. Soc. Chim. Fr., 1966, 4, 1351-1363. [all data]

Haagen-Smit Laboratory, 1997
Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22. [all data]

Hoekman, 1993
Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 1993, 639, 2, 239-253, https://doi.org/10.1016/0021-9673(93)80260-F . [all data]

Voorhees, Hileman, et al., 1975
Voorhees, K.J.; Hileman, F.D.; Einhorn, I.N., Generation of retention index standards by pyrolysis of hydrocarbons, Anal. Chem., 1975, 47, 14, 2385-2389, https://doi.org/10.1021/ac60364a035 . [all data]

Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8 . [all data]

Bramston-Cook, 2013
Bramston-Cook, R., Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]

Supelco, 2012
Supelco, CatalogNo. 24160-U, Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]

Tsuge, Ohtan, et al., 2011
Tsuge, S.; Ohtan, H.; Watanabe, C., Pyrolysis - GC/MS Data Book of Synthetic Polymers, Elsevier, 2011, 420. [all data]

Chupalov and Zenkevich, 1996
Chupalov, A.A.; Zenkevich, I.G., Chromatographic Characterization of Structural Transformations of Organic Compounds in Diels-Alder Reaction. Aliphatic Dienes and Dienophyls, Zh. Org. Khim., 1996, 32, 6, 675-684. [all data]

Chen and Feng, 2007
Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]

Blunden, Aneja, et al., 2005
Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 2005, 39, 36, 6707-6718, https://doi.org/10.1016/j.atmosenv.2005.03.053 . [all data]

Zenkevich, 2000
Zenkevich, I.G., Mutual Correlation between Gas Chromatographic Retention Indices of Unsaturated and Saturated Hydrocarbons found by Molecular Dynamics, Z. Anal. Chem., 2000, 55, 10, 1091-1097. [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technical_series₁997-01-01₁.pdf. [all data]

Zenkevich, Chupalov, et al., 1996
Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 1996, 32, 11, 1685-1691. [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [all data]

Kojima, Fujii, et al., 1980
Kojima, T.; Fujii, T.; Hosaka, Y., Thermal decomposition products of sterepisomeric polypropylenes, Mass Spectrometry, 1980, 28, 4, 335-341. [all data]

Robinson and Odell, 1971
Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 1971, 57, 1-10, https://doi.org/10.1016/0021-9673(71)80001-8 . [all data]

Notes

Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, References

Symbols used in this document:

C_p,gas Constant pressure heat capacity of gas

Δ_cH°_gas Enthalpy of combustion of gas at standard conditions

Δ_fH°_gas Enthalpy of formation of gas at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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C_p,gas	Constant pressure heat capacity of gas
Δ_cH°_gas	Enthalpy of combustion of gas at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions