Benzene, bromopentafluoro-

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Gas phase thermochemistry 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas-800.4kJ/molSemiStewart, 2004 
Δfgas-712.0 ± 5.6kJ/molCcbKrech, Price, et al., 1977Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -712. ± 17. kJ/mol; Uc=-2137.78 kJ/mol; ALS

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:
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)9.62 ± 0.05eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
1.15 ± 0.11IMREDillow and Kebarle, 1989ΔGea(423 K) = -28.0±1.0 kcal/mol , assumed entropy = 3.5 eu; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.67 ± 0.02PEMohraz, Maier, et al., 1980LLK
9.6 ± 0.1EIMajer and Patrick, 1962RDSH
9.57PETrudell and Price, 1979Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6F5+14.93 ± 0.05BrEIPrice and Sapiano, 1974LLK
C6F5+15.2 ± 0.1BrEIMajer and Patrick, 1962RDSH

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Stewart, 2004
Stewart, J.J.P., Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation, J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6 . [all data]

Krech, Price, et al., 1977
Krech, M.J.; Price, S.J.W.; Sapiano, H.J., Determination of ΔH12980(C6F5Br,g)from studies of the combustion of bromopentafluorobenzene in oxygen and calculation of D[C6F5-Br], Can. J. Chem., 1977, 55, 4222-4226. [all data]

Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P., Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [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]

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

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