Benzene, pentafluoro(trifluoromethyl)-

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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-1493.kJ/molSemiStewart, 2004 
Δfgas-1269.4 ± 7.8kJ/molCcbKrech, Price, et al., 1973Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -1269. ± 7.5 kJ/mol; ALS

Condensed 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid-1311.1 ± 7.8kJ/molCcbKrech, Price, et al., 1973Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -1310.2 ± 7.5 kJ/mol; ALS
Quantity Value Units Method Reference Comment
liquid360.1J/mol*KN/APaukov, 1975DH
liquid355.5J/mol*KN/AAndon and Martin, 1974DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
266.4298.15Paukov, 1975T = 13 to 300 K.; DH
262.3298.15Andon and Martin, 1974T = 10 to 315 K.; DH

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
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

Electron affinity determinations

EA (eV) Method Reference Comment
0.86 ± 0.11IMREDillow and Kebarle, 1989ΔGea(423 K) = -21.3±1.0 kcal/mol , assumed entropy = 3.5 eu. The literature exptl HOF(C6F5CF3)=-303.2 (73KRE/KLI) is clearly wrong; B
>1.70 ± 0.30EndoLifshitz, Tiernan, et al., 1973B

Ionization energy determinations

IE (eV) Method Reference Comment
~10.2EIHolman, Kiplinger, et al., 1993LL
10.4 ± 0.1EIMajer and Patrick, 1962RDSH
10.54PEFurin, Zibarev, et al., 1989Vertical value; LL
9.9PEMaier, Marthaler, et al., 1980Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C7F7+13.6FEIHolman, Kiplinger, et al., 1993LL

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., 1973
Krech, M.J.; Price, S.J.W.; Yared, W.F., Determination of the heat of formation of octafluorotoluene and calculation of D[C6F5-F] - D[C6F5-CF3], Can. J. Chem., 1973, 51, 3662-3664. [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]

Paukov, 1975
Paukov, I.E., Thermodynamic properties of octafluorotoluene in the temperature range 13 to 300 K, Zhur. Fiz. Khim., 1975, 49, 265. [all data]

Andon and Martin, 1974
Andon, R.J.L.; Martin, J.F., Thermodynamic properties of fluorine compounds. Part 14. Low-temperature heat capacity and entropy of octafluorotoluene, J. Chem. Soc. Faraday Trans., 1974, I 70, 605-608. [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]

Lifshitz, Tiernan, et al., 1973
Lifshitz, C.; Tiernan, T.O.; Hughes, B.M., Electron affinities from endothermic negative-ion charge transfer reactions. IV. SF6, selected fluorocarbons, and other polyatomic molecules, J. Chem. Phys., 1973, 59, 3182. [all data]

Holman, Kiplinger, et al., 1993
Holman, R.W.; Kiplinger, J.P.; Tuinman, A.A.; Bloor, J.E.; Bartmess, J.E., Structures of gas-phase C7F7+ ions, J. Am. Soc. Mass Spectrom., 1993, 4, 813. [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]

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]

Maier, Marthaler, et al., 1980
Maier, J.P.; Marthaler, O.; Mohraz, M., Decay of some substituted benzene cations in the B states in the gaseous phase, J. Chim. Phys., 1980, 77, 661. [all data]


Notes

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