Isophorone
- Formula: C9H14O
- Molecular weight: 138.2069
- IUPAC Standard InChI: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
- IUPAC Standard InChIKey: HJOVHMDZYOCNQW-UHFFFAOYSA-N
- CAS Registry Number: 78-59-1
- 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-Cyclohexen-1-one, 3,5,5-trimethyl-; α-Isophoron; α-Isophorone; Isoacetophorone; Isoforon; Isophoron; 3,5,5-Trimethyl-2-cyclohexenone; 3,5,5-Trimethylcyclohexen-2-one-1; 3,5,5-Trimethylcyclohex-2-enone; Isoforone; Izoforon; NCI-C55618; 1,1,3-Trimethyl-3-cyclohexene-5-one; 3,5,5-Trimethyl-2-cyclohexen-1-on; 3,5,5-Trimethyl-2-cyclohexen-1-one; 3,5,5-Trimethyl-2-cyclohexene-1-one; 3,5,5-Trimetil-2-cicloesen-1-one; 3,3,5-Trimethyl-2-cyclohexen-1-one; 3,5,5-trimethylcyclohex-2-en-1-one; NSC 403657
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Condensed phase thermochemistry data
Go To: Top, Phase change 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 | -5265.1 | kJ/mol | Ccb | Zubova, 1901 | Corresponding ΔfHºliquid = -277. kJ/mol (simple calculation by NIST; no Washburn corrections) |
Phase change data
Go To: Top, Condensed 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 486.7 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
Enthalpy of vaporization
| ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 48.6 | 326. | A | Stephenson and Malanowski, 1987 | Based on data from 311. - 489. K. See also Stull, 1947.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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| Temperature (K) | A | B | C | Reference | Comment |
|---|---|---|---|---|---|
| 311. - 488.4 | 4.42483 | 1985.971 | -39.054 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Zubova, 1901
Zubova, P.,
Data about heat of combustion of compound cycle structure,
Zh. Fiz. Khim., 1901, 33, 708-722. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, References
- Symbols used in this document:
Tboil Boiling point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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