1,3-Cyclopentadiene
- Formula: C5H6
- Molecular weight: 66.1011
- 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
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
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 | 33.2 | kcal/mol | Chyd | Roth, Adamczak, et al., 1991 | ALS |
ΔfH°gas | 31.89 | kcal/mol | Eqk | Furuyama, Golden, et al., 1970 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -707. ± 7. | kcal/mol | Ccb | Wassermann, 1935 | Corresponding ΔfHºgas = 32. kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 65.600 | cal/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 (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
7.957 | 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 |
8.375 | 100. | ||
9.637 | 150. | ||
11.84 | 200. | ||
16.32 | 273.15 | ||
18.01 ± 0.48 | 298.15 | ||
18.14 | 300. | ||
24.689 | 400. | ||
30.222 | 500. | ||
34.663 | 600. | ||
38.250 | 700. | ||
41.207 | 800. | ||
43.683 | 900. | ||
45.782 | 1000. | ||
47.572 | 1100. | ||
49.109 | 1200. | ||
50.430 | 1300. | ||
51.570 | 1400. | ||
52.562 | 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
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.