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 |
Gas Chromatography
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 748. | Zenkevich, Eliseenkov, et al., 2006 | Nitrogen, 6. K/min, 240. C @ 10. min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 60. 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.
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]
Zenkevich, Eliseenkov, et al., 2006
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.,
Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds,
Mass Spectromery (Rus.), 2006, 3, 2, 131-140. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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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