Propene - The NIST WebBook

Propene

• Formula: C3H6
• Molecular weight: 42.0797
• IUPAC Standard InChI: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 Copy
• IUPAC Standard InChIKey: QQONPFPTGQHPMA-UHFFFAOYSA-N Copy
• 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 View 3d structure (requires JavaScript / HTML 5)
• Isotopologues:
  • Propene-d6
• Other names: Propylene; 1-Propene; Methylethylene; 1-Propylene; CH3CH=CH2; Methylethene; NCI-C50077; UN 1077; R 1270
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• Information on this page:
  • Gas phase thermochemistry data
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Henry's Law data
  • Gas phase ion energetics data
  • Ion clustering data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • Fluid Properties
• Data at other public NIST sites:
  • Microwave spectra (on physics lab web site)
  • Electron-Impact Ionization Cross Sections (on physics web site)
  • Gas Phase Kinetics Database
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Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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
ΔfH°gas	20.41	kJ/mol	Eqk	Furuyama, Golden, et al., 1969	ALS
ΔfH°gas	20.41	kJ/mol	Cm	Lacher, Walden, et al., 1950	Heat of hydrobromination; ALS
Quantity	Value	Units	Method	Reference	Comment
ΔcH°gas	-2057.8 ± 1.1	kJ/mol	Cm	Wiberg and Fenoglio, 1968	Corresponding ΔfHºgas = 19.8 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
ΔcH°gas	-2057.7 ± 0.6	kJ/mol	Cm	Rossini and Knowlton, 1937	Reanalyzed by Cox and Pilcher, 1970, Original value = -2057.42 ± 0.62 kJ/mol; Corresponding ΔfHºgas = 19.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K)	Temperature (K)	Reference	Comment
34.35	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
39.07	100.
44.34	150.
50.24	200.
60.47	273.15
64.32	298.15
64.61	300.
80.45	400.
95.17	500.
108.00	600.
119.09	700.
128.72	800.
137.12	900.
144.44	1000.
150.83	1100.
156.40	1200.
161.25	1300.
165.48	1400.
169.18	1500.
176.54	1750.
181.90	2000.
185.89	2250.
188.91	2500.
191.24	2750.
193.08	3000.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K)	Temperature (K)	Reference	Comment
44.52	148.2	Bier K., 1974	Please also see Kistiakowsky G.B., 1940, Kistiakowsky G.B., 1940, 2, Telfair D., 1942.; GT
45.44	157.6
52.22	213.1
53.09	220.1
53.68	223.7
58.45	258.0
59.78	270.
60.08 ± 0.13	272.29
61.45	280.
63.43	291.1
63.79 ± 0.13	298.15
64.73 ± 0.13	299.33
64.71	300.
67.89	320.
67.88 ± 0.14	323.15
70.04 ± 0.17	333.86
71.03	340.
71.78 ± 0.14	348.15
74.13	360.
74.47 ± 0.15	365.15
75.02 ± 0.08	367.11
75.79 ± 0.15	373.15
79.85 ± 0.16	378.15
77.14	380.
80.15	400.
83.17	420.
83.61 ± 0.17	423.15
86.09	440.
87.44 ± 0.17	448.15
89.02	460.
91.18 ± 0.18	473.15
91.91	480.
94.76	500.
96.18	510.

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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]

Notes

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• Symbols used in this document:

  Cp,gas	Constant pressure heat capacity of gas
  ΔcH°gas	Enthalpy of combustion of gas at standard conditions
  ΔfH°gas	Enthalpy of formation of gas at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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