Benzene, chloropentafluoro-
- Formula: C6ClF5
- Molecular weight: 202.509
- IUPAC Standard InChI: InChI=1S/C6ClF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
- IUPAC Standard InChIKey: KGCDGLXSBHJAHZ-UHFFFAOYSA-N
- CAS Registry Number: 344-07-0
- 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: Chloropentafluorobenzene; Pentafluorochlorobenzene; Pentafluorophenyl chloride; Chloroperfluorobenzene; 1-Chloro-2,3,4,5,6-pentafluorobenzene
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Gas phase ion energetics 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 evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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 |
|---|---|---|---|---|---|
| IE (evaluated) | 9.72 ± 0.14 | eV | N/A | N/A | L |
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 0.750 ± 0.080 | N/A | Miller and Viggiano, 2005 | B |
| 0.82 ± 0.11 | IMRE | Dillow and Kebarle, 1989 | ΔGea(423 K) = -20.3 kcal/mol . Assumed EA entropy = 3.5 eu; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.72 ± 0.02 | PE | Mohraz, Maier, et al., 1980 | LLK |
| 10.4 ± 0.1 | EI | Majer and Patrick, 1962 | RDSH |
| 9.5 | PE | Bieri, Asbrink, et al., 1982 | Vertical value; LBLHLM |
| 9.94 | PE | Trudell and Price, 1979 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6F5+ | 15.85 ± 0.05 | Cl | EI | Price and Sapiano, 1974 | LLK |
| C6F5+ | 15.9 ± 0.1 | Cl | EI | Majer and Patrick, 1962 | RDSH |
References
Go To: Top, 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.
Miller and Viggiano, 2005
Miller, T.M.; Viggiano, A.A.,
Electron attachment and detachment: C6F5Cl, C6F5Br, and C6F5I and the electron affinity of C6F5Cl,
Phys. Rev. A, 2005, 71, 1, 012702, https://doi.org/10.1103/PhysRevA.71.012702
. [all data]
Dillow and Kebarle, 1989
Dillow, G.W.; Kebarle, P.,
Substituent Effects on the Electron Affinities of Perfluorobenzenes C6F5X,
J. Am. Chem. Soc., 1989, 111, 15, 5592, https://doi.org/10.1021/ja00197a014
. [all data]
Mohraz, Maier, et al., 1980
Mohraz, M.; Maier, J.P.; Heilbronner, E.,
He(I α) and He(Iα) photoelectron spectra of fluorinated chloro- and bromobenzenes,
J. Electron Spectrosc. Relat. Phenom., 1980, 19, 429. [all data]
Majer and Patrick, 1962
Majer, J.R.; Patrick, C.R.,
Electron impact on some halogenated aromatic compounds,
J. Chem. Soc. Faraday Trans., 1962, 58, 17. [all data]
Bieri, Asbrink, et al., 1982
Bieri, G.; Asbrink, L.; Von Niessen, W.,
30.4-nm He(II) photoelectron spectra of organic molecules,
J. Electron Spectrosc. Relat. Phenom., 1982, 27, 129. [all data]
Trudell and Price, 1979
Trudell, B.C.; Price, S.J.W.,
The ultraviolet photoelectron spectra of C6F5X compounds, X=(F, Cl, Br, I, H, CH3),
Can. J. Chem., 1979, 57, 2256. [all data]
Price and Sapiano, 1974
Price, S.J.W.; Sapiano, H.J.,
C6F5X bond dissociation energies: determination from appearance potential measurements and correlation with thermochemical data,
Can. J. Chem., 1974, 52, 4109. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity IE (evaluated) Recommended ionization energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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