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Benzene, hexafluoro-

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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-1015.kJ/molSemiStewart, 2004 
Deltafgas-956.0 ± 1.2kJ/molCcrCox, Gundry, et al., 1969ALS

Condensed phase thermochemistry data

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

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-991.7 ± 1.2kJ/molCcrCox, Gundry, et al., 1969ALS
Quantity Value Units Method Reference Comment
Deltacliquid-2041. ± 8.4kJ/molCcrKrech, Price, et al., 1972«DELTA»Er=-489.0 kcal/mol; ALS
Deltacliquid-2443.6 ± 1.2kJ/molCcrCox, Gundry, et al., 1969ALS
Quantity Value Units Method Reference Comment
liquid280.79J/mol*KN/AMesserly and Finke, 1970DH
liquid279.91J/mol*KN/ACounsell, Green, et al., 1965DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
225.03298.15Wilhelm, Lainez, et al., 1987DH
222.0300.Gorbunova, Grigoriev, et al., 1982T = 280 to 353 K. Data also given by equation.; DH
221.6298.15Gorbunova, Simonov, et al., 1982T = 280 to 680 K. Data calculated from the equation: Cp(liq) (kJ/kg*K) = 1.19132 - 1.0716x10-3T + 3.59x10-6T2.; DH
221.3298.76Gorbunova, Simonov, et al., 1982, 2T = 284 to 350 K. Value is unsmoothed experimental datum. Cp (298.76 K) given as 1.1892 J/g*K.; DH
221.58298.15Messerly and Finke, 1970T = 13 to 342 K.; DH
221.58298.15Counsell, Green, et al., 1965T = 10 to 310 K.; DH

Reaction thermochemistry data

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

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
RCD - Robert C. Dunbar

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

Chlorine anion + Benzene, hexafluoro- = (Chlorine anion bullet Benzene, hexafluoro-)

By formula: Cl- + C6F6 = (Cl- bullet C6F6)

Quantity Value Units Method Reference Comment
Deltar70.3 ± 4.2kJ/molTDAsChowdhury and Kebarle, 1986gas phase; B,M
Deltar64.9 ± 4.2kJ/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar94.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Deltar113.J/mol*KPHPMSChowdhury and Kebarle, 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar37. ± 6.7kJ/molTDAsChowdhury and Kebarle, 1986gas phase; B
Deltar36. ± 6.7kJ/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B

C6H6+ + Benzene, hexafluoro- = (C6H6+ bullet Benzene, hexafluoro-)

By formula: C6H6+ + C6F6 = (C6H6+ bullet C6F6)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar50.6kJ/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KN/AMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
17.300.PHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

C6H7N+ + Benzene, hexafluoro- = (C6H7N+ bullet Benzene, hexafluoro-)

By formula: C6H7N+ + C6F6 = (C6H7N+ bullet C6F6)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar47.3kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar15.kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

C6F6- + Benzene, hexafluoro- = (C6F6- bullet Benzene, hexafluoro-)

By formula: C6F6- + C6F6 = (C6F6- bullet C6F6)

Quantity Value Units Method Reference Comment
Deltar39. ± 19.kJ/molN/ANakajima, Taguwa, et al., 1993gas phase; Vertical Detachment Energy: 1.760±0.040 eV; B
Deltar43.5 ± 4.2kJ/molTDAsHiraoka, Mizuse, et al., 1990gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar111.J/mol*KPHPMSHiraoka, Mizuse, et al., 1990gas phase; M
Quantity Value Units Method Reference Comment
Deltar10. ± 8.4kJ/molTDAsHiraoka, Mizuse, et al., 1990gas phase; B

Fluorine anion + Benzene, hexafluoro- = (Fluorine anion bullet Benzene, hexafluoro-)

By formula: F- + C6F6 = (F- bullet C6F6)

Quantity Value Units Method Reference Comment
Deltar115. ± 4.2kJ/molTDAsHiraoka, Mizuse, et al., 1987, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar99.2J/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar85.4 ± 6.7kJ/molTDAsHiraoka, Mizuse, et al., 1987, 2gas phase; B

Iodide + Benzene, hexafluoro- = (Iodide bullet Benzene, hexafluoro-)

By formula: I- + C6F6 = (I- bullet C6F6)

Quantity Value Units Method Reference Comment
Deltar46.0 ± 4.2kJ/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar72.4J/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar24. ± 6.7kJ/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B

Bromine anion + Benzene, hexafluoro- = (Bromine anion bullet Benzene, hexafluoro-)

By formula: Br- + C6F6 = (Br- bullet C6F6)

Quantity Value Units Method Reference Comment
Deltar58.2 ± 4.2kJ/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar81.2J/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar34. ± 6.7kJ/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B

C6F6+ + Benzene, hexafluoro- = (C6F6+ bullet Benzene, hexafluoro-)

By formula: C6F6+ + C6F6 = (C6F6+ bullet C6F6)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar30.kJ/molPHPMSHiraoka, Mizuse, et al., 1990gas phase; M
Quantity Value Units Method Reference Comment
Deltar83.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1990gas phase; M

(Chlorine anion bullet Benzene, hexafluoro-) + Benzene, hexafluoro- = (Chlorine anion bullet 2Benzene, hexafluoro-)

By formula: (Cl- bullet C6F6) + C6F6 = (Cl- bullet 2C6F6)

Quantity Value Units Method Reference Comment
Deltar57.7kJ/molPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M

(Iodide bullet Benzene, hexafluoro-) + Benzene, hexafluoro- = (Iodide bullet 2Benzene, hexafluoro-)

By formula: (I- bullet C6F6) + C6F6 = (I- bullet 2C6F6)

Quantity Value Units Method Reference Comment
Deltar43.5kJ/molPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar90.4J/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M

(Bromine anion bullet Benzene, hexafluoro-) + Benzene, hexafluoro- = (Bromine anion bullet 2Benzene, hexafluoro-)

By formula: (Br- bullet C6F6) + C6F6 = (Br- bullet 2C6F6)

Quantity Value Units Method Reference Comment
Deltar51.0kJ/molPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar102.J/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M

(Fluorine anion bullet Benzene, hexafluoro-) + Benzene, hexafluoro- = (Fluorine anion bullet 2Benzene, hexafluoro-)

By formula: (F- bullet C6F6) + C6F6 = (F- bullet 2C6F6)

Quantity Value Units Method Reference Comment
Deltar31.kJ/molPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar52.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M

Au- + Benzene, hexafluoro- = C6AuF6-

By formula: Au- + C6F6 = C6AuF6-

Quantity Value Units Method Reference Comment
Deltar100. ± 17.kJ/molN/AHo and Dunbar, 1999gas phase; B

Chromium ion (1+) + Benzene, hexafluoro- = (Chromium ion (1+) bullet Benzene, hexafluoro-)

By formula: Cr+ + C6F6 = (Cr+ bullet C6F6)

Quantity Value Units Method Reference Comment
Deltar79.1kJ/molRAKRyzhov, 1999RCD

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]

Cox, Gundry, et al., 1969
Cox, J.D.; Gundry, H.A.; Harrop, D.; Head, A.J., Thermodynamic properties of fluorine compounds. 9. Enthalpies of formation of some compounds containing the pentafluorophenyl group, J. Chem. Thermodyn., 1969, 1, 77-87. [all data]

Krech, Price, et al., 1972
Krech, M.; Price, S.J.W.; Yared, W.F., Determination of the heat of formation of hexafluorobenzene, Can. J. Chem., 1972, 50, 2935-2938. [all data]

Messerly and Finke, 1970
Messerly, J.F.; Finke, H.L., Hexafluorobenzene and 1,3-difluorobenzene. Low-temperature calorimetric studies and chemical thermodynamic properties, J. Chem. Thermodynam., 1970, 2, 867-880. [all data]

Counsell, Green, et al., 1965
Counsell, J.F.; Green, J.H.S.; Hales, J.L.; Martin, J.F., Thermodynamic properties of fluorine compounds. Part 2. Physical and thermodynamic properties of hexafluorobenzene, Trans. Faraday Soc., 1965, 61, 212-218. [all data]

Wilhelm, Lainez, et al., 1987
Wilhelm, E.; Lainez, A.; Berkane, M.; Roux-Desgranges, G.; Roux, A.H.; Grolier, J.-P.E., Hydrocarbon/fluorohydrocarbon solutions: thermodyanmic studies on an important class of materials, Calorim. Anal. Therm., 1987, 18, 95-99. [all data]

Gorbunova, Grigoriev, et al., 1982
Gorbunova, N.I.; Grigoriev, V.A.; Simonov, V.M.; Shipova, V.A., Heat capacity of liquid benzene and hexafluorobenzene at atmospheric pressure, Int. J. Thermophysics, 1982, 3, 1-15. [all data]

Gorbunova, Simonov, et al., 1982
Gorbunova, N.I.; Simonov, V.M.; Shipova, V.A., The enthalpy of benzene and hexafluorobenzene in the temperature range of 290-680 K and pressure range 0.1-20.0 MPa, Proc. Symp. Thermophys. Prop. 8th(2), 1982, 409-14. [all data]

Gorbunova, Simonov, et al., 1982, 2
Gorbunova, N.I.; Simonov, V.M.; Shipova, V.A., Thermodynamic properties of hexafluorobenzene, Dokl. Akad. Nauk, 1982, SSSR 266, 850-853. [all data]

Chowdhury and Kebarle, 1986
Chowdhury, S.; Kebarle, P., Role of Binding Energies in A-.B and A.B- Complexes in the Kinetics of Gas Phase Electron Transfer Reactions:A- + B = A + B- Involving Perfluoro Compounds: SF6, C6F11CF3, J. Chem. Phys., 1986, 85, 9, 4989, https://doi.org/10.1063/1.451687 . [all data]

Hiraoka, Mizuse, et al., 1987
Hiraoka, K.; Mizuse, S.; Yamabe, S., High Symmetric Structure of the Gas Phase Ion Cluster X-..C6F6 (X = Cl, Br, I), J. Phys. Chem., 1987, 91, 20, 5294, https://doi.org/10.1021/j100304a032 . [all data]

Meot-Ner (Mautner), Hamlet, et al., 1978
Meot-Ner (Mautner), M.; Hamlet, P.; Hunter, E.P.; Field, F.H., Bonding Energies in Association Ions of Aromatic Molecules. Correlations with Ionization Energies, J. Am. Chem. Soc., 1978, 100, 17, 5466, https://doi.org/10.1021/ja00485a034 . [all data]

Meot-Ner (Mautner) and El-Shall, 1986
Meot-Ner (Mautner), M.; El-Shall, M.S., Ionic Charge Transfer Complexes. 1. Cationic Complexes with Delocalized and Partially Localized pi Systems, J. Am. Chem. Soc., 1986, 108, 15, 4386, https://doi.org/10.1021/ja00275a026 . [all data]

Nakajima, Taguwa, et al., 1993
Nakajima, A.; Taguwa, T.; Hoshino, K.; Sugioka, T.; Naganuma, T.; Ono, F.; Watanabe, K.; Nakao, K., Photoelectron Spectroscopy of (C6F6)n- and (Au-C6F6)- Clusters, Chem. Phys. Lett., 1993, 214, 1, 22, https://doi.org/10.1016/0009-2614(93)85449-X . [all data]

Hiraoka, Mizuse, et al., 1990
Hiraoka, K.; Mizuse, S.; Yamabe, S., Stabilities and Structures of C6F6-(C6F6) and C6F6+(C6F6), J. Phys. Chem., 1990, 94, 9, 3689, https://doi.org/10.1021/j100372a061 . [all data]

Hiraoka, Mizuse, et al., 1987, 2
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]

Ho and Dunbar, 1999
Ho, Y.P.; Dunbar, R.C., Reactions of Au+ and Au- with benzene and fluorine-substituted benzenes, Int. J. Mass Spectrom., 1999, 183, 175-184, https://doi.org/10.1016/S1387-3806(98)14245-8 . [all data]

Ryzhov, 1999
Ryzhov, V., Binding Energies of Chromium Cations with Fluorobenzenes from Radiative Association Kinetics, Int. J. Mass Spectrom., 1999, 185/186/187, 913. [all data]


Notes

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