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Cyclohexene

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Gas 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-4.32 ± 0.98kJ/molCcrSteele, Chirico, et al., 1996ALS
Deltafgas-4.7kJ/molN/AGood and Smith, 1969Value computed using «DELTA»fHliquid° value of -38.2±0.6 kj/mol from Good and Smith, 1969 and «DELTA»vapH° value of 33.5 kj/mol from Steele, Chirico, et al., 1996.; DRB
Deltafgas-5.3kJ/molN/ALabbauf and Rossini, 1961Value computed using «DELTA»fHliquid° value of -38.8±0.6 kj/mol from Labbauf and Rossini, 1961 and «DELTA»vapH° value of 33.5 kj/mol from Steele, Chirico, et al., 1996.; DRB
Deltafgas-7.1kJ/molN/AEpstein, Pitzer, et al., 1949Value computed using «DELTA»fHliquid° value of -40.6±0.8 kj/mol from Epstein, Pitzer, et al., 1949 and «DELTA»vapH° value of 33.5 kj/mol from Steele, Chirico, et al., 1996.; DRB
Quantity Value Units Method Reference Comment
gas310.45J/mol*KN/ABeckett C.W., 1948GT

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
35.1250.Dorofeeva O.V., 1986Recommended S(298.15 K) value agrees well with experimental one [ Beckett C.W., 1948], however calculated Cp(T) values are about 5 J/mol*K lower than those obtained from experimental measurements [ Montgomery J.B., 1942]. To fit calculated Cp(T) values to experiment, [ Beckett C.W., 1948] suggested existence of stable half-boat conformation. This suggestion was found to be incorrect later. [ Dorofeeva O.V., 1986] used more reliable data on molecular structure and their S(T) and Cp(T) values are in good agreement with results of detail force-field calculations [ Lenz T.G., 1990].; GT
43.06100.
53.78150.
67.35200.
92.14273.15
101.5 ± 3.0298.15
102.16300.
139.70400.
173.27500.
201.44600.
224.91700.
244.65800.
261.38900.
275.631000.
287.831100.
298.291200.
307.291300.
315.061400.
321.781500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
133.47370.Montgomery J.B., 1942GT
141.42390.
148.53410.

References

Go To: Top, Gas phase thermochemistry data, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Steele, Chirico, et al., 1996
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K.; Tasker, I.R., Thermodynamic properties and ideal-gas enthalpies of formation for cyclohexene, phthalan (2,5-dihydrobenzo-3,4-furan), isoxazole, octylamine, dioctylamine, trioctylamine, phenyl isocyanate, and 1,4,5,6-tetrahydropyrimidine, J. Chem. Eng. Data, 1996, 41, 1269-1284. [all data]

Good and Smith, 1969
Good, W.D.; Smith, N.K., Enthalpies of combustion of toluene, benzene, cyclohexane, cyclohexene, methylcyclopentane, 1-methylcyclopentene, and n-hexane, J. Chem. Eng. Data, 1969, 14, 102-106. [all data]

Labbauf and Rossini, 1961
Labbauf, A.; Rossini, F.D., Heats of combustion, formation, and hydrogenation of 14 selected cyclomonoolefin hydrocarbons, J. Phys. Chem., 1961, 65, 476-480. [all data]

Epstein, Pitzer, et al., 1949
Epstein, M.B.; Pitzer, K.S.; Rossini, F.D., Heats, equilibrium constants, and free energies of formation of cyclopentene and cyclohexene, J. Res. NBS, 1949, 42, 379-382. [all data]

Beckett C.W., 1948
Beckett C.W., The thermodynamic properties and molecular structure of cyclopentene and cyclohexene, J. Am. Chem. Soc., 1948, 70, 4227-4230. [all data]

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]

Montgomery J.B., 1942
Montgomery J.B., The heat capacity of organic vapors. IV. Benzene, fluorobenzene, toluene, cyclohexane, methylcyclohexane and cyclohexene, J. Am. Chem. Soc., 1942, 64, 2375-2377. [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]


Notes

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