1-Heptene

Formula: C₇H₁₄
Molecular weight: 98.1861
IUPAC Standard InChI: InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3
IUPAC Standard InChIKey: ZGEGCLOFRBLKSE-UHFFFAOYSA-N
CAS Registry Number: 592-76-7
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: n-Hept-1-ene; 1-n-Heptene; 1-C7H14; α-Heptylene; Heptylene; NSC 74130; heptene-1; hept-1-ene
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Gas 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

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-15.1	kcal/mol	N/A	Wiberg, Wasserman, et al., 1984	Value computed using Δ_fH_liquid° value of -97.7±0.6 kj/mol from Wiberg, Wasserman, et al., 1984 and Δ_vapH° value of 34.7 kj/mol from Rockenfeller and Rossini, 1961.; DRB
Δ_fH°_gas	-15.2	kcal/mol	N/A	Good, 1976	Value computed using Δ_fH_liquid° value of -98.4±0.9 kj/mol from Good, 1976 and Δ_vapH° value of 34.7 kj/mol from Rockenfeller and Rossini, 1961.; DRB
Δ_fH°_gas	-14.89	kcal/mol	Ccb	Rockenfeller and Rossini, 1961	ALS

Condensed phase thermochemistry data

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Data compiled as indicated in comments:
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	-23.35 ± 0.15	kcal/mol	Eqk	Wiberg, Wasserman, et al., 1984	Trifluoroacetolysis, hrxn[kcal/mol]=-11.808±0.015; ALS
Δ_fH°_liquid	-23.51 ± 0.21	kcal/mol	Ccb	Good, 1976	ALS
Δ_fH°_liquid	-23.19 ± 0.29	kcal/mol	Ccb	Rockenfeller and Rossini, 1961	Reanalyzed by Cox and Pilcher, 1970, Original value = -23.41 kcal/mol; ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-1113.05 ± 0.18	kcal/mol	Ccb	Good, 1976	Corresponding Δ_fHº_liquid = -23.51 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_liquid	-1113.37 ± 0.28	kcal/mol	Ccb	Rockenfeller and Rossini, 1961	Corresponding Δ_fHº_liquid = -23.19 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_liquid	-1111.61 ± 0.19	kcal/mol	Ccb	Coops, Mulder, et al., 1947	Reanalyzed by Cox and Pilcher, 1970, Original value = -1109.4 ± 0.9 kcal/mol; See Coops, Mulder, et al., 1946; Corresponding Δ_fHº_liquid = -24.95 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity	Value	Units	Method	Reference	Comment
S°_liquid	78.310	cal/mol*K	N/A	McCullough, Finke, et al., 1957	DH
S°_liquid	78.61	cal/mol*K	N/A	Parks, Todd, et al., 1936	Extrapolation below 80 K, 58.58 J/mol*K.; DH

Constant pressure heat capacity of liquid

C_p,liquid (cal/mol*K)	Temperature (K)	Reference	Comment
50.619	298.15	McCullough, Finke, et al., 1957	T = 11 to 360 K.; DH
50.870	295.1	Parks, Todd, et al., 1936	T = 80 to 295 K. Value is unsmoothed experimental datum.; DH

Reaction thermochemistry data

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Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

+ 1-Heptene =

By formula: H₂ + C₇H₁₄ = C₇H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-29.8 ± 0.5	kcal/mol	AVG	N/A	Average of 6 values; Individual data points

= 1-Heptene +

By formula: C₇H₁₆O = C₇H₁₄ + H₂O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.98 ± 0.05	kcal/mol	Cm	Wiberg, Wasserman, et al., 1984	liquid phase; Heat of hydration

= 1-Heptene +

By formula: C₇H₁₆O = C₇H₁₄ + H₂O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.94 ± 0.05	kcal/mol	Cm	Wiberg, Wasserman, et al., 1984	liquid phase; Heat of hydration

= 1-Heptene +

By formula: C₇H₁₆O = C₇H₁₄ + H₂O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.84 ± 0.05	kcal/mol	Cm	Wiberg, Wasserman, et al., 1984	liquid phase; Heat of hydration

1-Heptene + = C₇H₁₄Br₂

By formula: C₇H₁₄ + Br₂ = C₇H₁₄Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-30.24	kcal/mol	Cm	Lister, 1941	gas phase; Heat of bromination at 300 K

1-Heptene =

By formula: C₇H₁₄ = C₇H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-2.60 ± 0.09	kcal/mol	Eqk	Kabo, Andreevskii, et al., 1967	gas phase; Heat of isomerization

1-Heptene =

By formula: C₇H₁₄ = C₇H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-2.39 ± 0.05	kcal/mol	Eqk	Kabo, Andreevskii, et al., 1967	gas phase; Heat of isomerization

1-Heptene =

By formula: C₇H₁₄ = C₇H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-1.82 ± 0.26	kcal/mol	Eqk	Kabo, Andreevskii, et al., 1967	gas phase; Heat of isomerization

1-Heptene =

By formula: C₇H₁₄ = C₇H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-1.82 ± 0.03	kcal/mol	Eqk	Kabo, Andreevskii, et al., 1967	gas phase; Heat of isomerization

Henry's Law data

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Data compiled by: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

k°_H (mol/(kg*bar))	d(ln(k_H))/d(1/T) (K)	Method	Reference	Comment
0.0025		Q	N/A	missing citation give several references for the Henry's law constants but don't assign them to specific species.

References

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Wiberg, Wasserman, et al., 1984
Wiberg, K.B.; Wasserman, D.J.; Martin, E., Enthalpies of hydration of alkenes. 2. The n-heptenes and n-pentenes, J. Phys. Chem., 1984, 88, 3684-3688. [all data]

Rockenfeller and Rossini, 1961
Rockenfeller, J.D.; Rossini, F.D., Heats of combustion, isomerization, and formation of selected C₇, C₈, and C₁₀ monoolefin hydrocarbons, J. Phys. Chem., 1961, 65, 267-272. [all data]

Good, 1976
Good, W.D., The enthalpies of formation of five isomeric heptenes, J. Chem. Thermodyn., 1976, 8, 67-71. [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]

Coops, Mulder, et al., 1947
Coops, J.; Mulder, D.; Dienske, J.W.; Smittenberg, J., Researches on heat of combustion IV. Technique for the determination of the heats of combustion of volatile liquids, Recl. Trav. Chim. Pays-Bas, 1947, 66, 153-160. [all data]

Coops, Mulder, et al., 1946
Coops, J.; Mulder, D.; Dienske, J.W.; Smittenberg, J., The heats of combustion of a number of hydrocarbons, Rec. Trav. Chim. Pays/Bas, 1946, 65, 128. [all data]

McCullough, Finke, et al., 1957
McCullough, J.P.; Finke, H.L.; Gross, M.E.; Messerly, J.F.; Waddington, G., Low temperature calorimetric studies of seven 1-olefins: effect of orientational disorder in the solid state, J. Phys. Chem., 1957, 61, 289-301. [all data]

Parks, Todd, et al., 1936
Parks, G.S.; Todd, S.S.; Shomate, C.H., Thermal data on organic compounds. XVII. Some heat capacity, entropy and free energy data for five higher olefins, J. Am. Chem. Soc., 1936, 58, 2505-2508. [all data]

Lister, 1941
Lister, M.W., Heats of organic reactions. X. Heats of bromination of cyclic olefins, J. Am. Chem. Soc., 1941, 63, 143-149. [all data]

Kabo, Andreevskii, et al., 1967
Kabo, G.Ya.; Andreevskii, D.N.; Savinetskaya, G.A., Isomerization equilibrium of n-monochloroheptanes and n-heptenes, Neftekhimiya, 1967, 7, 364-368. [all data]

Notes

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Symbols used in this document:

C_p,liquid	Constant pressure heat capacity of liquid
S°_liquid	Entropy of liquid at standard conditions
d(ln(k_H))/d(1/T)	Temperature dependence parameter for Henry's Law constant
k°_H	Henry's Law constant at 298.15K
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
Δ_rH°	Enthalpy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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