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:
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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	20.41	kJ/mol	Eqk	Furuyama, Golden, et al., 1969	ALS
Δ_fH°_gas	20.41	kJ/mol	Cm	Lacher, Walden, et al., 1950	Heat of hydrobromination; ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_gas	-2057.8 ± 1.1	kJ/mol	Cm	Wiberg and Fenoglio, 1968	Corresponding Δ_fHº_gas = 19.8 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_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 Δ_fHº_gas = 19.7 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

C_p,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

C_p,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.

Ion clustering data

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Data compiled as indicated in comments:
RCD - Robert C. Dunbar
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

+ Propene = ( • Propene )

By formula: Au⁺ + C₃H₆ = (Au⁺ • C₃H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	>310.	kJ/mol	IMRB	Schroeder, Hrusak, et al., 1995	RCD

C₃H₉Si⁺ + Propene = (C₃H₉Si⁺ • Propene )

By formula: C₃H₉Si⁺ + C₃H₆ = (C₃H₉Si⁺ • C₃H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	128.	kJ/mol	PHPMS	Li and Stone, 1989	gas phase; condensation; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	178.	J/mol*K	PHPMS	Li and Stone, 1989	gas phase; condensation; M

+ Propene = ( • Propene )

By formula: Co⁺ + C₃H₆ = (Co⁺ • C₃H₆)

Enthalpy of reaction

Δ_rH° (kJ/mol)	T (K)	Method	Reference	Comment
180. (+7.1,-0.)		CID	Armentrout and Kickel, 1994	gas phase; guided ion beam CID; M
180. (+6.7,-0.)		CID	Haynes and Armentrout, 1994	gas phase; guided ion beam CID; M

+ Propene = ( • Propene )

By formula: Fe⁺ + C₃H₆ = (Fe⁺ • C₃H₆)

Enthalpy of reaction

Δ_rH° (kJ/mol)	T (K)	Method	Reference	Comment
145. (+7.1,-0.)		CID	Armentrout and Kickel, 1994	gas phase; guided ion beam CID; M

+ Propene = ( • Propene )

By formula: Li⁺ + C₃H₆ = (Li⁺ • C₃H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	96.	kJ/mol	ICR	Staley and Beauchamp, 1975	gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

Rh⁺ + Propene = (Rh⁺ • Propene )

By formula: Rh⁺ + C₃H₆ = (Rh⁺ • C₃H₆)

Enthalpy of reaction

Δ_rH° (kJ/mol)	T (K)	Method	Reference	Comment
118.		CID	Chen and Armetrout, 1995	gas phase; Δ_rH>=, guided ion beam CID; M

References

Go To: Top, Gas phase thermochemistry data, Ion clustering data, 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]

Schroeder, Hrusak, et al., 1995
Schroeder, D.; Hrusak, J.; Hertwig, R.H.; Koch, W.; Schwerdtfeger, P.; Schwarz, H., Experimental and Theoretical Studies of Gold(I) Complexes Au(L)+ (L=H2O, CO, NH3, C2H4, C3H6, C4H6, C6H6, C6F6), Organometallics, 1995, 14, 1, 312, https://doi.org/10.1021/om00001a045 . [all data]

Li and Stone, 1989
Li, X.; Stone, J.A., Determination of the beta silicon effect from a mass spectrometric study of the association of trimethylsilylium ion with alkenes, J. Am. Chem. Soc., 1989, 111, 15, 5586, https://doi.org/10.1021/ja00197a013 . [all data]

Armentrout and Kickel, 1994
Armentrout, P.B.; Kickel, B.L., Gas Phase Thermochemistry of Transition Metal Ligand Systems: Reassessment of Values and Periodic Trends, in Organometallic Ion Chemistry, B. S. Freiser, ed, 1994. [all data]

Haynes and Armentrout, 1994
Haynes, C.L.; Armentrout, P.B., Thermochemistry and Structures of CoC3H6+: Metallacyclic and Metal-Alkene Isomers, Organomettalics, 1994, 13, 9, 3480, https://doi.org/10.1021/om00021a022 . [all data]

Staley and Beauchamp, 1975
Staley, R.H.; Beauchamp, J.L., Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases, J. Am. Chem. Soc., 1975, 97, 20, 5920, https://doi.org/10.1021/ja00853a050 . [all data]

Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P., Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n, J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013 . [all data]

Chen and Armetrout, 1995
Chen, Y.M.; Armetrout, P.B., Activation of C2H6, C3H8, and c-C3H6 by Gas-Phase Rh+ and the Thermochemistry of Rh-Ligand Complexes, J. Am. Chem. Soc., 1995, 117, 36, 9291, https://doi.org/10.1021/ja00141a022 . [all data]

Notes

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Symbols used in this document:

C_p,gas	Constant pressure heat capacity of gas
T	Temperature
Δ_cH°_gas	Enthalpy of combustion of gas at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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