Bicyclo[4.1.0]heptane
- Formula: C7H12
- Molecular weight: 96.1702
- IUPAC Standard InChI: InChI=1S/C7H12/c1-2-4-7-5-6(7)3-1/h6-7H,1-5H2
- IUPAC Standard InChIKey: WPHGSKGZRAQSGP-UHFFFAOYSA-N
- CAS Registry Number: 286-08-8
- 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: Norcarane; cis-Bicyclo[4.1.0]heptane
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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 |
|---|---|---|---|---|---|
| ΔfH°gas | 2. ± 4.2 | kJ/mol | Ccb | Chang, McNally, et al., 1970 | ALS |
| ΔfH°gas | 11.0 | kJ/mol | N/A | Timofeeva, Kozina, et al., 1970 | Value computed using ΔfHliquid° value of -27.0±1.7 kj/mol from Timofeeva, Kozina, et al., 1970 and ΔvapH° value of 38.0 kj/mol from Chang, McNally, et al., 1970.; DRB |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 119.96 | 298.15 | Chang S., 1970 | These values were calculated by a method of force field; their uncertainties may exceed 5-10 J/mol*K.; GT |
| 164.72 | 400. | ||
| 204.39 | 500. |
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 |
|---|---|---|---|
| 9.03 ± 0.02 | EI | Winters and Collins, 1968 | RDSH |
| 9.46 | PE | Heilbronner, Gleiter, et al., 1973 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C3H3+ | 12.53 ± 0.12 | ? | EI | Winters and Collins, 1968 | RDSH |
| C3H5+ | 11.90 ± 0.10 | ? | EI | Winters and Collins, 1968 | RDSH |
| C4H5+ | 12.42 ± 0.10 | ? | EI | Winters and Collins, 1968 | RDSH |
| C4H6+ | 10.10 ± 0.09 | ? | EI | Winters and Collins, 1968 | RDSH |
| C4H7+ | 10.27 ± 0.08 | ? | EI | Winters and Collins, 1968 | RDSH |
| C5H7+ | 9.53 ± 0.07 | C2H5 | EI | Winters and Collins, 1968 | RDSH |
| C5H8+ | 9.37 ± 0.07 | C2H4 | EI | Winters and Collins, 1968 | RDSH |
| C6H9+ | 9.30 ± 0.09 | CH3 | EI | Winters and Collins, 1968 | RDSH |
References
Go To: Top, Gas 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.
Chang, McNally, et al., 1970
Chang, Sho-ju.; McNally, D.; Shary-Tehrany, S.; Hickey, S.M.J.; Boyd, R.H.,
The heats of combustion and strain energies of bicylo[n.m.O]alkanes,
J. Am. Chem. Soc., 1970, 92, 3109-3118. [all data]
Timofeeva, Kozina, et al., 1970
Timofeeva, L.P.; Kozina, M.P.; Skuratov, S.M.; Nefedov, O.M.; Novitskaya, N.N.,
Heats of combustion of norcarane and 1-cyclohexylnorcarane,
Moscow Univ. Chem. Bull. (Engl. Transl.), 1970, 25, 19-21. [all data]
Chang S., 1970
Chang S.,
The heats of combustion and strain energies of bicyclo[n.m.0]alkanes,
J. Am. Chem. Soc., 1970, 92, 3109-3118. [all data]
Winters and Collins, 1968
Winters, R.E.; Collins, J.H.,
Mass spectrometric studies of structural isomers. I. Mono- and bicyclic C7H12 molecules,
J. Am. Chem. Soc., 1968, 90, 1235. [all data]
Heilbronner, Gleiter, et al., 1973
Heilbronner, E.; Gleiter, R.; Hoshi, T.; Meijere, A.,
The interaction of Walsh-orbitals in diademane and related hydrocarbons,
Helv. Chim. Acta, 1973, 56, 1594. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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