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1,3-Cyclopentadiene

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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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas33.2kcal/molChydRoth, Adamczak, et al., 1991ALS
Deltafgas31.89kcal/molEqkFuruyama, Golden, et al., 1970ALS
Quantity Value Units Method Reference Comment
Deltacgas-707. ± 7.kcal/molCcbWassermann, 1935Corresponding «DELTA»fgas = 32. kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
gas65.600cal/mol*KN/AFuruyama S., 1970This a second law entropy value was obtained from study of gas-phase equilibrium. The value of S(298.2 K)=270.3(4.2) J/mol*K was obtained from other equilibrium study [ Grant C.J., 1969].; GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
7.95750.Dorofeeva O.V., 1986Recommended S(T) values differ from other statistically calculated values [ Turnbull A.G., 1967, Furuyama S., 1970] up to 2.6 J/mol*K. Discrepancies in Cp(T) values amount to 1.3-4.3 J/mol*K. There is an excellent agreement between selected values of S(T) and Cp(T) and those obtained by ab initio calculation [ Karni M., 1991].; GT
8.375100.
9.637150.
11.84200.
16.32273.15
18.01 ± 0.48298.15
18.14300.
24.689400.
30.222500.
34.663600.
38.250700.
41.207800.
43.683900.
45.7821000.
47.5721100.
49.1091200.
50.4301300.
51.5701400.
52.5621500.

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.

Roth, Adamczak, et al., 1991
Roth, W.R.; Adamczak, O.; Breuckmann, R.; Lennartz, H.-W.; Boese, R., Die Berechnung von Resonanzenergien; das MM2ERW-Kraftfeld, Chem. Ber., 1991, 124, 2499-2521. [all data]

Furuyama, Golden, et al., 1970
Furuyama, S.; Golden, D.M.; Benson, S.W., Thermochemistry of cyclopentene and cyclopentadiene from studies of gas-phase equilibria, J. Chem. Thermodyn., 1970, 2, 161-169. [all data]

Wassermann, 1935
Wassermann, A., The mechanism of additions to double bonds. Part I. Thermochemistry and kinetics of a diene synthesis, J. Chem. Soc., 1935, 828-838. [all data]

Furuyama S., 1970
Furuyama S., Thermochemistry of cyclopentene and cyclopentadiene from studies of gas-phase equilibria, J. Chem. Thermodyn., 1970, 2, 161-169. [all data]

Grant C.J., 1969
Grant C.J., Reversibility in the gas-phase decomposition of cyclopentene. The entropy of cyclopentadiene, J. Chem. Soc. Chem. Comm., 1969, 667-668. [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]

Turnbull A.G., 1967
Turnbull A.G., Thermochemistry of biscyclopentadienyl metal compounds, Austral. J. Chem., 1967, 20, 2059-2067. [all data]

Karni M., 1991
Karni M., Ab initio calculations and ideal gas thermodynamic functions of cyclopentadiene and cyclopentadiene derivatives, J. Phys. Chem. Ref. Data, 1991, 20, 665-683. [all data]


Notes

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