1-Pentene

Formula: C₅H₁₀
Molecular weight: 70.1329
IUPAC Standard InChI: InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3
IUPAC Standard InChIKey: YWAKXRMUMFPDSH-UHFFFAOYSA-N
CAS Registry Number: 109-67-1
Chemical structure:
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Other names: α-n-Amylene; Propylethylene; 1-C5H10; Pent-1-ene; 1-Pentene 95; Pentene-1
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Gas phase thermochemistry data

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Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-5. ± 2.	kcal/mol	AVG	N/A	Average of 6 values; Individual data points

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
19.68	200.	Thermodynamics Research Center, 1997	p=1 bar. Recommended values were calculated from data for lower alkenes by a method of increments. These values are in good agreement with experimental data. The results of the similar estimation [ Kilpatrick J.E., 1946] are in poor agreement with experiment.; GT
24.19	273.15
25.86	298.15
25.98	300.
32.89	400.
39.20	500.
44.53	600.
49.02	700.
52.82	800.
56.07	900.
58.84	1000.
61.28	1100.
63.36	1200.
65.20	1300.
66.73	1400.
68.21	1500.

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
26.850 ± 0.079	311.09	Scott D.W., 1949	GT
30.151 ± 0.091	357.51
33.24 ± 0.10	402.32
35.47 ± 0.11	436.01
37.69 ± 0.11	471.08

Condensed phase thermochemistry data

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Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_liquid	-12. ± 1.	kcal/mol	AVG	N/A	Average of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-800.60 ± 0.14	kcal/mol	Ccb	Good and Smith, 1979	Corresponding Δ_fHº_liquid = -11.23 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity	Value	Units	Method	Reference	Comment
S°_liquid	62.763	cal/mol*K	N/A	Messerly, Todd, et al., 1990	DH
S°_liquid	62.76	cal/mol*K	N/A	Chao, Hall, et al., 1983	DH
S°_liquid	62.751	cal/mol*K	N/A	Todd, Oliver, et al., 1947	DH

Constant pressure heat capacity of liquid

C_p,liquid (cal/mol*K)	Temperature (K)	Reference	Comment
37.015	298.15	Messerly, Todd, et al., 1990	T = 10 to 320 K.; DH
36.8	298.15	Chao, Hall, et al., 1983	T = 12 to 353 K.; DH
36.88	294.	Schlinger and Sage, 1949	T = 294 to 378 K. Cp given as 0.526 Btu/lb*R at 70°F.; DH
37.120	298.15	Todd, Oliver, et al., 1947	T = 12 to 300 K.; DH

Gas phase ion energetics data

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Data evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C₅H₁₀⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	9.49 ± 0.03	eV	N/A	N/A	L

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.50	PI	Traeger, 1986	LBLHLM
9.52 ± 0.05	EI	Holmes and Lossing, 1983	LBLHLM
9.42 ± 0.02	PE	Ashmore and Burgess, 1978	LLK
9.52 ± 0.02	PE	Bieri, Burger, et al., 1977	LLK
9.524 ± 0.003	PE	Masclet, Grosjean, et al., 1973	LLK
9.48	EI	Lossing, 1972	LLK
9.82 ± 0.06	EI	Gross and Wilkins, 1971	LLK
9.50 ± 0.02	PI	Watanabe, Nakayama, et al., 1962	RDSH
9.50 ± 0.02	PI	Steiner, Giese, et al., 1961	RDSH
9.68 ± 0.01	PE	Krause, Taylor, et al., 1978	Vertical value; LLK
9.54 ± 0.02	PE	Bunzli, Burak, et al., 1973	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₃H₆⁺	10.68 ± 0.02	C₂H₄	PI	Brand and Baer, 1984	LBLHLM
C₃H₆⁺	11.61 ± 0.08	C₂H₄	EI	Gross and Wilkins, 1971	LLK
C₄H₇⁺	10.50	CH₃	PI	Traeger, 1986	LBLHLM
C₄H₇⁺	10.64	CH₃	EI	Brand and Baer, 1984	LBLHLM
C₄H₇⁺	10.63 ± 0.02	CH₃	PI	Brand and Baer, 1984	LBLHLM
C₄H₇⁺	10.64	CH₃	EI	Lossing, 1972	LLK
C₄H₇⁺	11.35 ± 0.07	CH₃	EI	Gross and Wilkins, 1971	LLK

References

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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]

Kilpatrick J.E., 1946
Kilpatrick J.E., Heats, equilibrium constants, and free energies of formation of the monoolefin hydrocarbons, J. Res. Nat. Bur. Stand, 1946, 36, 559-612. [all data]

Scott D.W., 1949
Scott D.W., Thermodynamic properties of three isomeric pentenes, J. Am. Chem. Soc., 1949, 71, 2767-2773. [all data]

Good and Smith, 1979
Good, W.D.; Smith, N.K., The enthalpies of combustion of the isomeric pentenes in the liquid state. A warning to combustion calorimetrists about sample drying, J. Chem. Thermodyn., 1979, 11, 111-118. [all data]

Messerly, Todd, et al., 1990
Messerly, J.F.; Todd, S.S.; Finke, H.L.; Lee-Bechtold, S.H.; Guthrie, G.B.; Steele, W.V.; Chirico, R.D., Heat capacities of pent-1-ene (10K to 320K), cis-hex-2-ene (10K to 330K), non-1-ene (10K to 400K), and hexadec-1-ene (10K to 400K), J. Chem. Thermodynam., 1990, 22, 1107-1128. [all data]

Chao, Hall, et al., 1983
Chao, J.; Hall, K.R.; Yao, J.M., Thermodynamic properties of simple alkenes, Thermochim. Acta, 1983, 64(3), 285-303. [all data]

Todd, Oliver, et al., 1947
Todd, S.S.; Oliver, G.D.; Huffman, H.M., The heat capacities, heats of fusion and entropies of the six pentenes, J. Am. Chem. Soc., 1947, 69, 1519-1525. [all data]

Schlinger and Sage, 1949
Schlinger, W.G.; Sage, B.H., Isobaric heat capacity of 1-butene and 1-pentene at bubble point, Ind. Eng. Chem., 1949, 41, 1779-1782. [all data]

Traeger, 1986
Traeger, J.C., Heat of formation for the 1-methylallyl cation by photoionization mass spectrometry, J. Phys. Chem., 1986, 90, 4114. [all data]

Holmes and Lossing, 1983
Holmes, J.L.; Lossing, F.P., The need for adequate thermochemical data for the interpretation of fragmentation mechanisms and ion structure assignments, Int. J. Mass Spectrom. Ion Phys., 1983, 47, 133. [all data]

Ashmore and Burgess, 1978
Ashmore, F.S.; Burgess, A.R., Photoelectron spectra of the unbranched C₅-C₇ alkenes, aldehydes and ketones, J. Chem. Soc. Faraday Trans. 2, 1978, 74, 734. [all data]

Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P., Valence ionization enrgies of hydrocarbons, Helv. Chim. Acta, 1977, 60, 2213. [all data]

Masclet, Grosjean, et al., 1973
Masclet, P.; Grosjean, D.; Mouvier, G., Alkene ionization potentials. Part I. Quantitative determination of alkyl group structural effects, J. Electron Spectrosc. Relat. Phenom., 1973, 2, 225. [all data]

Lossing, 1972
Lossing, F.P., Free radicals by mass spectrometry. XLV. Ionization potentials and heats of formation of C₃H₃, C₃H₅, and C₄H₇ radicals and ions, Can. J. Chem., 1972, 50, 3973. [all data]

Gross and Wilkins, 1971
Gross, M.L.; Wilkins, C.L., Computer-assisted ion cyclotron resonance appearance potential measurements for C₅H₁₀ isomers, Anal. Chem., 1971, 43, 1624. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Steiner, Giese, et al., 1961
Steiner, B.; Giese, C.F.; Inghram, M.G., Photoionization of alkanes. Dissociation of excited molecular ions, J. Chem. Phys., 1961, 34, 189. [all data]

Krause, Taylor, et al., 1978
Krause, D.A.; Taylor, J.W.; Fenske, R.F., An analysis of the effects of alkyl substituents on the ionization potentials of n-alkenes, J. Am. Chem. Soc., 1978, 100, 718. [all data]

Bunzli, Burak, et al., 1973
Bunzli, J.C.; Burak, A.J.; Frost, D.C., Through-space interaction in non-conjugated acyclic dienes studied by photoelectron spectroscopy, Tetrahedron, 1973, 29, 3735. [all data]

Brand and Baer, 1984
Brand, W.A.; Baer, T., Dissociation dynamics of energy-selected C₅H₁₀⁺ ions, J. Am. Chem. Soc., 1984, 106, 3154. [all data]

Notes

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Symbols used in this document:

AE	Appearance energy
C_p,gas	Constant pressure heat capacity of gas
C_p,liquid	Constant pressure heat capacity of liquid
IE (evaluated)	Recommended ionization energy
S°_liquid	Entropy of liquid at standard conditions
Δ_cH°_liquid	Enthalpy of combustion of liquid at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fH°_liquid	Enthalpy of formation of liquid at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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