1-Heptene
- Formula: C7H14
- Molecular weight: 98.1861
- 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
The 3d structure may be viewed using Java or Javascript. - 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
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -63.0 | kJ/mol | N/A | Wiberg, Wasserman, et al., 1984 | Value computed using ΔfHliquid° value of -97.7±0.6 kj/mol from Wiberg, Wasserman, et al., 1984 and ΔvapH° value of 34.7 kj/mol from Rockenfeller and Rossini, 1961.; DRB |
ΔfH°gas | -63.7 | kJ/mol | N/A | Good, 1976 | Value computed using ΔfHliquid° value of -98.4±0.9 kj/mol from Good, 1976 and ΔvapH° value of 34.7 kj/mol from Rockenfeller and Rossini, 1961.; DRB |
ΔfH°gas | -62.30 | kJ/mol | Ccb | Rockenfeller and Rossini, 1961 | ALS |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -97.70 ± 0.63 | kJ/mol | Eqk | Wiberg, Wasserman, et al., 1984 | Trifluoroacetolysis, hrxn[kcal/mol]=-11.808±0.015; ALS |
ΔfH°liquid | -98.37 ± 0.88 | kJ/mol | Ccb | Good, 1976 | ALS |
ΔfH°liquid | -97.0 ± 1.2 | kJ/mol | Ccb | Rockenfeller and Rossini, 1961 | Reanalyzed by Cox and Pilcher, 1970, Original value = -97.95 kJ/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -4657.00 ± 0.75 | kJ/mol | Ccb | Good, 1976 | Corresponding ΔfHºliquid = -98.37 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -4658.3 ± 1.2 | kJ/mol | Ccb | Rockenfeller and Rossini, 1961 | Corresponding ΔfHºliquid = -97.03 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -4650.98 ± 0.79 | kJ/mol | Ccb | Coops, Mulder, et al., 1947 | Reanalyzed by Cox and Pilcher, 1970, Original value = -4642. ± 4. kJ/mol; See Coops, Mulder, et al., 1946; Corresponding ΔfHºliquid = -104.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 327.65 | J/mol*K | N/A | McCullough, Finke, et al., 1957 | DH |
S°liquid | 328.9 | J/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
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
211.79 | 298.15 | McCullough, Finke, et al., 1957 | T = 11 to 360 K.; DH |
212.84 | 295.1 | Parks, Todd, et al., 1936 | T = 80 to 295 K. Value is unsmoothed experimental datum.; DH |
Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
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 |
---|---|---|---|---|---|
Tboil | 367. ± 3. | K | AVG | N/A | Average of 45 out of 46 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 153. ± 3. | K | AVG | N/A | Average of 10 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 154.30 | K | N/A | McCullough, Finke, et al., 1957, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.05 K; TRC |
Ttriple | 153.89 | K | N/A | McCullough, Finke, et al., 1957, 2 | Metastable crystal phase; Uncertainty assigned by TRC = 0.05 K; TRC |
Ttriple | 153.4 | K | N/A | Parks, Todd, et al., 1936, 2 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 537.3 ± 0.4 | K | N/A | Tsonopoulos and Ambrose, 1996 | |
Tc | 537.23 | K | N/A | Ambrose, Cox, et al., 1960 | Uncertainty assigned by TRC = 0.05 K; Visual, PRT, IPTS-48, with decomp.; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 29.2 ± 0.4 | bar | N/A | Tsonopoulos and Ambrose, 1996 | |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.409 | l/mol | N/A | Tsonopoulos and Ambrose, 1996 | |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.4 ± 0.04 | mol/l | N/A | Tsonopoulos and Ambrose, 1996 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 35.7 | kJ/mol | N/A | Reid, 1972 | AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
34.6 | 326. | A | Stephenson and Malanowski, 1987 | Based on data from 311. to 368. K.; AC |
33.9 | 342. | N/A | Eisen and Orav, 1970 | Based on data from 327. to 367. K. See also Boublik, Fried, et al., 1984.; AC |
35.3 | 310. | MM | Forziati, Camin, et al., 1950 | Based on data from 295. to 318. K.; AC |
35.93 | 300. | V | Lister, 1941 | Heat of bromination at 300 K; ALS |
35.9 | 300. | N/A | Lister, 1941 | Based on data from 255. to 312. K.; AC |
34.5 | 288. | N/A | Bent, Cuthbertson, et al., 1936 | Based on data from 273. to 362. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
273.19 to 361.89 | 4.21811 | 1400.674 | -34.193 | Bent, Cuthbertson, et al., 1936 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
12.64 | 154.3 | Domalski and Hearing, 1996 | AC |
12.661 | 153.4 | Parks, Todd, et al., 1936 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
82.54 | 153.4 | Parks, Todd, et al., 1936 | DH |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
12.640 | 153.89 | crystaline, II | liquid | McCullough, Finke, et al., 1957 | DH |
12.401 | 154.30 | crystaline, I | liquid | McCullough, Finke, et al., 1957 | DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
82.14 | 153.89 | crystaline, II | liquid | McCullough, Finke, et al., 1957 | DH |
80.37 | 154.30 | crystaline, I | liquid | McCullough, Finke, et al., 1957 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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
By formula: H2 + C7H14 = C7H16
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -125. ± 2. | kJ/mol | AVG | N/A | Average of 6 values; Individual data points |
By formula: C7H16O = C7H14 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 33.4 ± 0.2 | kJ/mol | Cm | Wiberg, Wasserman, et al., 1984 | liquid phase; Heat of hydration |
By formula: C7H16O = C7H14 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 33.2 ± 0.2 | kJ/mol | Cm | Wiberg, Wasserman, et al., 1984 | liquid phase; Heat of hydration |
By formula: C7H16O = C7H14 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 32.8 ± 0.2 | kJ/mol | Cm | Wiberg, Wasserman, et al., 1984 | liquid phase; Heat of hydration |
+
= C7H14Br2
By formula: C7H14 + Br2 = C7H14Br2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -126.5 | kJ/mol | Cm | Lister, 1941 | gas phase; Heat of bromination at 300 K |
By formula: C7H14 = C7H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -10.9 ± 0.4 | kJ/mol | Eqk | Kabo, Andreevskii, et al., 1967 | gas phase; Heat of isomerization |
By formula: C7H14 = C7H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -10. ± 0.2 | kJ/mol | Eqk | Kabo, Andreevskii, et al., 1967 | gas phase; Heat of isomerization |
By formula: C7H14 = C7H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -7.6 ± 1.1 | kJ/mol | Eqk | Kabo, Andreevskii, et al., 1967 | gas phase; Heat of isomerization |
By formula: C7H14 = C7H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -7.6 ± 0.1 | kJ/mol | Eqk | Kabo, Andreevskii, et al., 1967 | gas phase; Heat of isomerization |
Henry's Law 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 by: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/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(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/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. |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.34 ± 0.08 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.38 ± 0.05 | EI | Holmes and Lossing, 1991 | LL |
9.3 ± 0.1 | EI | Haib and Stahl, 1990 | LL |
9.27 ± 0.02 | PE | Ashmore and Burgess, 1978 | LLK |
9.442 ± 0.003 | PE | Masclet, Grosjean, et al., 1973 | LLK |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW- 972 |
NIST MS number | 230220 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
McCullough, Finke, et al., 1957, 2
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. [all data]
Parks, Todd, et al., 1936, 2
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. [all data]
Tsonopoulos and Ambrose, 1996
Tsonopoulos, C.; Ambrose, D.,
Vapor-Liquid Critical Properties of Elements and Compounds. 6. Unsaturated Aliphatic Hydrocarbons,
J. Chem. Eng. Data, 1996, 41, 645-656. [all data]
Ambrose, Cox, et al., 1960
Ambrose, D.; Cox, J.D.; Townsend, R.,
The critical temperatures of forty organic compounds,
Trans. Faraday Soc., 1960, 56, 1452. [all data]
Reid, 1972
Reid, Robert C.,
Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00,
AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Eisen and Orav, 1970
Eisen, O.; Orav, A.,
Eesti NSV Tead. Akad. Toim. Keem. Geol., 1970, 19, 3, 202. [all data]
Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E.,
The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]
Forziati, Camin, et al., 1950
Forziati, A.F.; Camin, D.L.; Rossini, F.D.,
Density, refractive index, boiling point, and vapor pressure of eight monoolefin (1-alkene), six pentadiene, and two cyclomonoolefin hydrocarbons,
J. RES. NATL. BUR. STAN., 1950, 45, 5, 406, https://doi.org/10.6028/jres.045.044
. [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]
Bent, Cuthbertson, et al., 1936
Bent, H.E.; Cuthbertson, G.R.; Dorfman, M.; Leary, R.E.,
Single bond energies. I. The C-C bond in hexaphenylethane,
J. Am. Chem. Soc., 1936, 58, 165-170. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [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]
Holmes and Lossing, 1991
Holmes, J.L.; Lossing, F.P.,
Ionization energies of homologous organic compounds and correlation with molecular size,
Org. Mass Spectrom., 1991, 26, 537. [all data]
Haib and Stahl, 1990
Haib, J.; Stahl, D.,
The loss of water from ionized heptanols in the gas phase,
Org. Mass Spectrom., 1990, 25, 592. [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]
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]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy Pc Critical pressure S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Vc Critical volume d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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