Ethanone, 2,2,2-trifluoro-1-phenyl-
- Formula: C8H5F3O
- Molecular weight: 174.1199
- IUPAC Standard InChIKey: KZJRKRQSDZGHEC-UHFFFAOYSA-N
- CAS Registry Number: 434-45-7
- 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: Acetophenone, 2,2,2-trifluoro-; α,α,α-Trifluoroacetophenone; Phenyl trifluoromethyl ketone; Trifluoroacetophenone; Trifluoromethyl phenyl ketone; 1,1,1-Trifluoroacetophenone; 2,2,2-Trifluoro-1-phenylethanone; 2,2,2-Trifluoroacetophenone; ω,ω,ω-Trifluoroacetophenone; alpha,alpha,alpha-Trifluoroacetophenone; (Trifluoroacetyl)benzene; NSC 42752; Benzene, trifluoroacetyl
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Gas phase ion energetics data
Go To: Top, IR Spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
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
B - John E. Bartmess
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Proton affinity (review) | 799.2 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 767.4 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.984 ± 0.087 | IMRE | Huh, Kang, et al., 1999 | ΔG(EA) 343K; anchored to ΔG value. Including anchor ΔS, EA is ca. 0.4 kcal/mol more bound.; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.72 | PI | McLoughlin and Traeger, 1979 | LLK |
10.25 | EI | Elder, Beynon, et al., 1976 | LLK |
10.25 | EI | Majer and Patrick, 1963 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C6H5+ | 12.0 | ? | EI | Majer and Patrick, 1963 | RDSH |
C7H5O+ | 9.83 | CF3 | PI | McLoughlin and Traeger, 1979 | LLK |
C7H5O+ | 10.05 | CF3 | EI | Elder, Beynon, et al., 1976 | LLK |
C7H5O+ | 10.05 | CF3 | EI | Majer and Patrick, 1963 | RDSH |
IR Spectrum
Go To: Top, Gas phase ion energetics data, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
References
Go To: Top, Gas phase ion energetics data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Huh, Kang, et al., 1999
Huh, C.; Kang, C.H.; Lee, H.W.; Nakamura, H.; Mishima, M.; Tsuno, Y.; Yamataka, H.,
Thermodynamic stabilities and resonance demand of aromatic radical anions in the gas phase,
Bull. Chem. Soc. Japan, 1999, 72, 5, 1083-1091, https://doi.org/10.1246/bcsj.72.1083
. [all data]
McLoughlin and Traeger, 1979
McLoughlin, R.G.; Traeger, J.C.,
A photoionization study of some benzoyl compounds - thermochemistry of [C7H5O]+ formation,
Org. Mass Spectrom., 1979, 14, 434. [all data]
Elder, Beynon, et al., 1976
Elder, J.F.; Beynon, J.H.; Cooks, R.G.,
The benzoyl ion. Thermochemistry and kinetic energy release,
Org. Mass Spectrom., 1976, 11, 415. [all data]
Majer and Patrick, 1963
Majer, J.R.; Patrick, C.R.,
Appearance potentials of the benzoyl radical-ion,
J. Chem. Soc. Faraday Trans., 1963, 59, 1274. [all data]
Notes
Go To: Top, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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