Cycloheptene
- Formula: C7H12
- Molecular weight: 96.1702
- IUPAC Standard InChI: InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2
- IUPAC Standard InChIKey: ZXIJMRYMVAMXQP-UHFFFAOYSA-N
- CAS Registry Number: 628-92-2
- 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. - Species with the same structure:
- Other names: (Z)-Cycloheptene; UN 2242; Cycloheptene(Z)
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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 by: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 35.19 | 50. | Dorofeeva O.V., 1986 | Thermodynamic 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). |
| 47.40 | 100. | ||
| 63.85 | 150. | ||
| 82.29 | 200. | ||
| 112.92 | 273.15 | ||
| 124.1 ± 4.5 | 298.15 | ||
| 124.90 | 300. | ||
| 169.27 | 400. | ||
| 208.83 | 500. | ||
| 242.10 | 600. | ||
| 269.90 | 700. | ||
| 293.33 | 800. | ||
| 313.21 | 900. | ||
| 330.17 | 1000. | ||
| 344.69 | 1100. | ||
| 357.14 | 1200. | ||
| 367.86 | 1300. | ||
| 377.11 | 1400. | ||
| 385.11 | 1500. |
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 |
|---|---|---|---|---|---|
| ΔcH°liquid | -4428.3 | kJ/mol | Ccb | Zubova, 1901 | Corresponding ΔfHºliquid = -41. kJ/mol (simple calculation by NIST; no Washburn corrections) |
Gas phase ion energetics 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:
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 ± 0.15 | EI | Remane, Graefe, et al., 1972 | LLK |
| 8.87 | PE | Bischof and Heilbronner, 1970 | RDSH |
| 9.12 | PE | Hentrich, Gunkel, et al., 1974 | Vertical value; LLK |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, 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]
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, Gas phase ion energetics data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas ΔcH°liquid Enthalpy of combustion of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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