Benzonitrile, 4-(trifluoromethyl)-
- Formula: C8H4F3N
- Molecular weight: 171.1193
- IUPAC Standard InChIKey: DRNJIKRLQJRKMM-UHFFFAOYSA-N
- CAS Registry Number: 455-18-5
- 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: p-Cyanobenzotrifluoride; p-Tolunitrile, α,α,α-trifluoro-; p-(Trifluoromethyl)benzonitrile; 4-Trifluoromethylbenzonitrile; α,α,α-Trifluoro-p-toluonitrile; Benzonitrile, p-(trifluoromethyl)-; p-Tolunitrile, alpha,alpha,alpha-trifluoro-; 4-Trifluoromethylbenzoic acid nitrile; α,α,α-trifluoro-4-toluonitrile
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Phase change 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 by: Robert L. Brown and Stephen E. Stein
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference |
---|---|---|
353.7 | 0.026 | Aldrich Chemical Company Inc., 1990 |
353. to 354. | 0.026 | PCR Inc., 1990 |
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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
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) | 188.1 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 181.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.759 ± 0.087 | TDEq | Chowdhury and Kebarle, 1986 | ΔGea(423 K) = -18.6 kcal/mol; ΔSea = +2.6 eu.; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.61 ± 0.05 | EI | Buchs, 1970 | RDSH |
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]
PCR Inc., 1990
PCR Inc.,
Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]
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]
Chowdhury and Kebarle, 1986
Chowdhury, S.; Kebarle, P.,
Electron affinities of di- and tetracyanoethylene and cyanobenzenes based on measurements of gas-phase electron transfer equilibria,
J. Am. Chem. Soc., 1986, 108, 5453. [all data]
Buchs, 1970
Buchs, A.,
Etude par spectrometrie de masse de l'ionisation de benzonitriles, de phenylacetonitriles et de N,N-dimethylanilines substitues,
Helv. Chim. Acta, 1970, 53, 2026. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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