1,3-Cyclopentadiene
- Formula: C5H6
- Molecular weight: 66.1011
- IUPAC Standard InChI: InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2
- IUPAC Standard InChIKey: ZSWFCLXCOIISFI-UHFFFAOYSA-N
- CAS Registry Number: 542-92-7
- 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: Cyclopentadiene; Pentole; Pyropentylene; R-Pentine
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Gas phase thermochemistry data
Go To: Top, 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 139. | kJ/mol | Chyd | Roth, Adamczak, et al., 1991 | ALS |
| ΔfH°gas | 133.4 | kJ/mol | Eqk | Furuyama, Golden, et al., 1970 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°gas | -2960. ± 30. | kJ/mol | Ccb | Wassermann, 1935 | Corresponding ΔfHºgas = 130. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas | 274.47 | J/mol*K | N/A | Furuyama S., 1970 | This 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 (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 33.29 | 50. | Dorofeeva O.V., 1986 | Recommended 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 |
| 35.04 | 100. | ||
| 40.32 | 150. | ||
| 49.53 | 200. | ||
| 68.30 | 273.15 | ||
| 75.4 ± 2.0 | 298.15 | ||
| 75.89 | 300. | ||
| 103.30 | 400. | ||
| 126.45 | 500. | ||
| 145.03 | 600. | ||
| 160.04 | 700. | ||
| 172.41 | 800. | ||
| 182.77 | 900. | ||
| 191.55 | 1000. | ||
| 199.04 | 1100. | ||
| 205.47 | 1200. | ||
| 211.00 | 1300. | ||
| 215.77 | 1400. | ||
| 219.92 | 1500. |
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
Go To: Top, Gas phase thermochemistry data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas S°gas Entropy of gas at standard conditions ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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