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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
Deltafgas-1493.kJ/molSemiStewart, 2004 
Deltafgas-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
Deltafliquid-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

Reaction 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Fluorine anion + Benzene, pentafluoro(trifluoromethyl)- = (Fluorine anion bullet Benzene, pentafluoro(trifluoromethyl)-)

By formula: F- + C7F8 = (F- bullet C7F8)

Quantity Value Units Method Reference Comment
Deltar141. ± 8.4kJ/molIMREDillow and Kebarle, 1988gas phase; Anchored to C6F6..F- in Hiraoka, Mizuse, et al., 1987; B,M
Quantity Value Units Method Reference Comment
Deltar84.1J/mol*KN/ADillow and Kebarle, 1988gas phase; switching reaction,Thermochemical ladder(C6F6), Entropy change calculated or estimated; Hiraoka, Mizuse, et al., 1987; M
Quantity Value Units Method Reference Comment
Deltar105. ± 8.4kJ/molIMREDillow and Kebarle, 1988gas phase; Anchored to C6F6..F- in Hiraoka, Mizuse, et al., 1987; B

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
105.423.PHPMSDillow and Kebarle, 1988gas phase; switching reaction,Thermochemical ladder(C6F6), Entropy change calculated or estimated; Hiraoka, Mizuse, et al., 1987; M

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Notes

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, 1988
Dillow, G.W.; Kebarle, P., Fluoride Affinities of Perfluorobenzenes C6F5X. Meisenheimer Complexes in the Gas Phase and Solution, J. Am. Chem. Soc., 1988, 110, 15, 4877, https://doi.org/10.1021/ja00223a001 . [all data]

Hiraoka, Mizuse, et al., 1987
Hiraoka, K.; Mizuse, S.; Yamabe, S., A Determination of the Stability and Structure of F-(C6H6) and F-(C6F6) Clusters, J. Chem. Phys., 1987, 86, 7, 4102, https://doi.org/10.1063/1.451920 . [all data]


Notes

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