2-Cyclohexen-1-one, 2,6,6-trimethyl-
- Formula: C9H14O
- Molecular weight: 138.2069
- IUPAC Standard InChI: InChI=1S/C9H14O/c1-7-5-4-6-9(2,3)8(7)10/h5H,4,6H2,1-3H3
- IUPAC Standard InChIKey: NAXZOZQQIIMORY-UHFFFAOYSA-N
- CAS Registry Number: 20013-73-4
- 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: 2,6,6-Trimethyl-2-cyclohexenone; 2,6,6-trimethylcyclohex-2-en-1-one; 2,6,6-Trimethylcyclohex-2-enone; 2,6,6-trimethyl-2-cyclohexen-1-one; 5-Cyclohexen-1-one, 2,2,6-trimethyl
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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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -55.6 | kcal/mol | Semi | Stewart, 2004 | |
| ΔfH°gas | -10.6 ± 0.53 | kcal/mol | Ccb | Gerasimov and Gubareva, 1985 | ALS |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, References, Notes
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 | -1279.9 ± 0.53 | kcal/mol | Ccb | Gerasimov and Gubareva, 1985 | Corresponding ΔfHºliquid = -44.74 kcal/mol (simple calculation by NIST; no Washburn corrections) |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Stewart, 2004
Stewart, J.J.P.,
Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation,
J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6
. [all data]
Gerasimov and Gubareva, 1985
Gerasimov, P.A.; Gubareva, A.I.,
Physical chemical properties of vitamin A precursor ketones,
Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol., 1985, 28, 106-109. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References
- Symbols used in this document:
ΔcH°liquid Enthalpy of combustion of liquid 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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