Acetamide, 2,2,2-trifluoro-N-phenyl-
- Formula: C8H6F3NO
- Molecular weight: 189.1345
- IUPAC Standard InChI: InChI=1S/C8H6F3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h1-5H,(H,12,13)
- IUPAC Standard InChIKey: SAPQIENQEZURNZ-UHFFFAOYSA-N
- CAS Registry Number: 404-24-0
- 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: Acetanilide, 2,2,2-trifluoro-; α,α,α-Trifluoroacetanilide; 2,2,2-Trifluoroacetanilide; Alpha,alpha,alpha-trifluoroacetanilide; Trifluoroacetamide, N-phenyl; 2,2,2-trifluoro-N-phenylacetamide
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Gas phase ion energetics data
Go To: Top, Gas Chromatography, 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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.93 ± 0.05 | PE | Szepes, Distefano, et al., 1974 | Vertical value; LLK |
De-protonation reactions
C8H5F3NO- + =
By formula: C8H5F3NO- + H+ = C8H6F3NO
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 333.4 ± 2.1 | kcal/mol | G+TS | Taft and Bordwell, 1988 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 326.4 ± 2.0 | kcal/mol | IMRE | Taft and Bordwell, 1988 | gas phase; B |
Gas Chromatography
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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-52 | 193.85 | Hasegawa, Usami, et al., 1990 | 2. K/min; Column length: 12. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 270. C |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Szepes, Distefano, et al., 1974
Szepes, L.; Distefano, G.; Pignataro, S.,
Steric inhibition of resonance in acetanilides by UV photoelectron spectroscopy,
Ann. Chim., 1974, 64, 159. [all data]
Taft and Bordwell, 1988
Taft, R.W.; Bordwell, F.G.,
Structural and Solvent Effects Evaluated from Acidities Measured in Dimethyl Sulfoxide and in the Gas Phase,
Acc. Chem. Res., 1988, 21, 12, 463, https://doi.org/10.1021/ar00156a005
. [all data]
Hasegawa, Usami, et al., 1990
Hasegawa, K.; Usami, S.; Higashide, A.,
Analysis of amino polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles,
Nippon Kagaku Kaishi, 1990, 7, 777-788, https://doi.org/10.1246/nikkashi.1990.777
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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