Benzene, pentafluoronitro-
- Formula: C6F5NO2
- Molecular weight: 213.0617
- IUPAC Standard InChI: InChI=1S/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
- IUPAC Standard InChIKey: INUOFQAJCYUOJR-UHFFFAOYSA-N
- CAS Registry Number: 880-78-4
- 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: Nitropentafluorobenzene; Pentafluoronitrobenzene; 1,2,3,4,5-Pentafluoro-6-nitrobenzene
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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 compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
B - John E. Bartmess
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 1.45 ± 0.11 | IMRE | Dillow and Kebarle, 1989 | ΔGea(423 K) = -35.0±1.0 kcal/mol , assumed entropy = 3.5 eu; B |
| 1.50 ± 0.25 | ECD | Chen, Chen, et al., 1992 | B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.66 | PE | Furin, Zibarev, et al., 1989 | Vertical value; LL |
UV/Visible spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
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| Source | (editor), 1967 |
|---|---|
| Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
| Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
| Source reference | RAS UV No. 18955 |
| Instrument | SFD-2 |
| Boiling point | 158.0-160.0 |
References
Go To: Top, Gas phase ion energetics data, UV/Visible spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Chen, Chen, et al., 1992
Chen, E.C.M.; Chen, E.S.; Milligan, M.S.; Wentworth, W.E.; Wiley, J.R.,
Experimental Determination of the Electron Affinities of Nitrobenzene, Nitrotoluenes, Pentafluoronitrobenzene, and Isotopic Nitrobenzenes an,
J. Phys. Chem., 1992, 96, 5, 2385, https://doi.org/10.1021/j100184a069
. [all data]
Furin, Zibarev, et al., 1989
Furin, G.G.; Zibarev, A.V.; Sultanov, A.Sh.; Furlei, I.I.,
Order and structure of the outer valence Mo's of some derivatives of pentafluorobenzene,
Bull. Acad. Sci. USSR, Div. Chem. Sci., 1989, 4, 772. [all data]
(editor), 1967
(editor), Koptyug V.A.,
Atlas of Spectra of Aromatic and Heterocyclic Compounds, 1967, 1, 113. [all data]
Notes
Go To: Top, Gas phase ion energetics data, UV/Visible spectrum, References
- Symbols used in this document:
EA Electron affinity - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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