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Cycloheptene

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, 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: Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.41150.Dorofeeva O.V., 1986Thermodynamic functions calculated by molecular mechanics method [ Lenz T.G., 1990] are lower than those selected here by 3.0-8.2 J/mol*K for S(T) and 2.3-5.3 J/mol*K for Cp(T).
11.33100.
15.26150.
19.67200.
26.989273.15
29.7 ± 1.1298.15
29.852300.
40.457400.
49.912500.
57.863600.
64.508700.
70.108800.
74.859900.
78.9131000.
82.3831100.
85.3591200.
87.9211300.
90.1311400.
92.0431500.

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

Quantity Value Units Method Reference Comment
Deltacliquid-1058.4kcal/molCcbZubova, 1901Corresponding «DELTA»fliquid = -9.8 kcal/mol (simple calculation by NIST; no Washburn corrections)

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
Tboil387. ± 2.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus217.KN/AHaines and Gilson, 1990Crystal phase 1 phase; Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Ttriple217.55KN/ALebedev and Smirnova, 1989Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
9.20266.AStephenson and Malanowski, 1987Based on data from 251. - 313. K. See also Lister, 1941.; AC
8.779300.VLister, 1941Heat of bromination at 300 K; ALS
8.77300.N/ALister, 1941Based on data from 251. - 312. K.; AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
0.23217.Domalski and Hearing, 1996See also Lebedev and Smirnova, 1994.; AC

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
1.262154.crystaline, IIIcrystaline, IIHaines and Gilson, 1990, 2DH
0.170210.crystaline, IIcrystaline, IHaines and Gilson, 1990, 2DH
0.232217.crystaline, IliquidHaines and Gilson, 1990, 2DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
8.20154.crystaline, IIIcrystaline, IIHaines and Gilson, 1990, 2DH
0.81210.crystaline, IIcrystaline, IHaines and Gilson, 1990, 2DH
1.1217.crystaline, IliquidHaines and Gilson, 1990, 2DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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

Hydrogen + Cycloheptene = Cycloheptane

By formula: H2 + C7H12 = C7H14

Quantity Value Units Method Reference Comment
Deltar-26.4 ± 0.1kcal/molChydRoth and Lennartz, 1980liquid phase; solvent: Cyclohexane
Deltar-25.85 ± 0.09kcal/molChydTurner, Meador, et al., 1957liquid phase; solvent: Acetic acid
Deltar-26.02 ± 0.15kcal/molChydConn, Kistiakowsky, et al., 1939gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -26.52 ± 0.02 kcal/mol; At 355 K

Cycloheptene + Bromine = 1,2-Dibromocycloheptane

By formula: C7H12 + Br2 = C7H12Br2

Quantity Value Units Method Reference Comment
Deltar-30.44kcal/molCmLister, 1941gas phase; Heat of bromination at 300 K

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, 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:
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 C7H12+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
9.05 ± 0.15EIRemane, Graefe, et al., 1972LLK
8.87PEBischof and Heilbronner, 1970RDSH
9.12PEHentrich, Gunkel, et al., 1974Vertical value; LLK

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, 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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Mass spectrum
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Additional Data

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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-3065
NIST MS number 231486

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, 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.

Dorofeeva O.V., 1986
Dorofeeva O.V., Thermodynamic properties of twenty-one monocyclic hydrocarbons, J. Phys. Chem. Ref. Data, 1986, 15, 437-464. [all data]

Lenz T.G., 1990
Lenz T.G., Force field calculation of equilibrium thermodynamic properties: Diels-Alder reaction of 1,3-butadiene and ethylene and Diels-Alder dimerization of 1,3-butadiene, J. Comput. Chem., 1990, 11, 351-360. [all data]

Zubova, 1901
Zubova, P., Data about heat of combustion of compound cycle structure, Zh. Fiz. Khim., 1901, 33, 708-722. [all data]

Haines and Gilson, 1990
Haines, J.; Gilson, D.F.R., Phase transisions in solid cycloheptene, Can. J. Chem., 1990, 68, 604. [all data]

Lebedev and Smirnova, 1989
Lebedev, B.V.; Smirnova, N.N., Thermodynamics of cis-cycloheptene at 0-310 K, Zh. Fiz. Khim., 1989, 63, 1444. [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]

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]

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]

Lebedev and Smirnova, 1994
Lebedev, B.; Smirnova, N., Themodynamics of cycloalkenes, of their bulk polymerization in the presence of matathesis catalysts and of polyalkenes, Macromol. Chem. Phys., 1994, 195, 35-63. [all data]

Haines and Gilson, 1990, 2
Haines, J.; Gilson, D.F.R., Phase transitions in solid cycloheptene, Can. J. Chem., 1990, 68(4), 604-611. [all data]

Roth and Lennartz, 1980
Roth, W.R.; Lennartz, H.W., Heats of hydrogenation. I. Determination of heats of hydrogenation with an isothermal titration calorimeter, Chem. Ber., 1980, 113, 1806-1817. [all data]

Turner, Meador, et al., 1957
Turner, R.B.; Meador, W.R.; Winkler, R.E., Heats of hydrogenation. I. Apparatus and the heats of hydrogenation of bicyclo[2,2,1]heptene, bicyclo[2,2,1]heptadiene, bicyclo[2,2,2]octene and bicyclo[2,2,2]octadiene, J. Am. Chem. Soc., 1957, 79, 4116-4121. [all data]

Conn, Kistiakowsky, et al., 1939
Conn, J.B.; Kistiakowsky, G.B.; Smith, E.A., Heats of organic reactions. VIII. Some further hydrogenations, including those of some acetylenes, J. Am. Chem. Soc., 1939, 61, 1868-1876. [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]

Remane, Graefe, et al., 1972
Remane, H.; Graefe, J.; Herzschuh, R., Ionisationspotentiale von cis- und trans-Cycloalkenen, Z. Chem., 1972, 12, 194. [all data]

Bischof and Heilbronner, 1970
Bischof, P.; Heilbronner, E., Photoelektron-Spektren von Cycloalkenen und Cycloalkadienen, Helv. Chim. Acta, 1970, 53, 1677. [all data]

Hentrich, Gunkel, et al., 1974
Hentrich, G.; Gunkel, E.; Klessinger, M., Photoelektronenspektren organischer verbindungen. 4. Photoelektronenspektren ungesattigter carbonylverbindungen, J. Mol. Struct., 1974, 21, 231. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References