1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-
- Formula: C10H7F3O2
- Molecular weight: 216.1566
- IUPAC Standard InChI: InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2
- IUPAC Standard InChIKey: VVXLFFIFNVKFBD-UHFFFAOYSA-N
- CAS Registry Number: 326-06-7
- 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: ω-(Trifluoroacetyl)acetophenone; Benzoyl(trifluoroacetyl)methane; 1-Benzoyl-3,3,3-trifluoroacetone; 3-Benzoyl-1,1,1-trifluoroacetone; 4,4,4-Trifluoro-1-phenyl-1,3-butanedione; Benzoyl-1,1,1-trifluoroacetone; 1-Benzoyl-3,3,3-trifluoro-2-propanone; 1,1,1-Trifluoro-4-phenyl-2,4-butanedione; 1-Phenyl-4,4,4-trifluoro-1,3-butanedione; 4-Phenyl-1,1,1-trifluorobutane-2,4-dione; 4,4,4-Trifluoro-1-phenyl-butane-1,3-dione; BTA; NSC 42628
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Phase change data
Go To: Top, Gas phase ion energetics 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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 497.2 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔsubH° | 87.09 ± 0.89 | kJ/mol | V | Ribeiro da Silva and Monte, 1992 | crystal phase; ALS |
| ΔsubH° | 87.1 ± 0.9 | kJ/mol | ME | Ribeiro da Silva and Monte, 1992 | AC |
| ΔsubH° | 77.5 | kJ/mol | E | Erastov, Kolesov, et al., 1984 | Hf-gas-(enol); ALS |
Reduced pressure boiling point
| Tboil (K) | Pressure (bar) | Reference | Comment |
|---|---|---|---|
| 377. | 0.007 | PCR Inc., 1990 | BS |
Gas phase ion energetics 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: Sharon G. Lias and Joel F. Liebman
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 9.03 | EI | Orlov, Rashkes, et al., 1988 |
References
Go To: Top, Phase change 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.
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Ribeiro da Silva and Monte, 1992
Ribeiro da Silva, M.A.V.; Monte, M.J.S.,
Vapour pressures and standard molar enthalpies of sublimation of four crystalline B-diketones,
J. Chem. Thermodyn., 1992, 24, 1219-1228. [all data]
Erastov, Kolesov, et al., 1984
Erastov, P.A.; Kolesov, V.P.; Igumenov, I.K.,
Standard enthalpies of formation of some fluorinated β-diketones,
Russ. J. Phys. Chem. (Engl. Transl.), 1984, 58, 1311-1313. [all data]
PCR Inc., 1990
PCR Inc.,
Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]
Orlov, Rashkes, et al., 1988
Orlov, V.M.; Rashkes, Y.V.; Siretskaya, T.V.; Takhistov, V.V.,
Thermochemical description of tutomeric transformations in ionized 1,3-diketones,
J. Gen. Chem. USSR, 1988, 58, 374. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
Tboil Boiling point ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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