Benzene, hexafluoro-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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

Quantity Value Units Method Reference Comment
Δfgas-242.5kcal/molSemiStewart, 2004 
Δfgas-228.5 ± 0.29kcal/molCcrCox, Gundry, et al., 1969ALS

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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
Δfliquid-237.0 ± 0.29kcal/molCcrCox, Gundry, et al., 1969ALS
Quantity Value Units Method Reference Comment
Δcliquid-487.9 ± 2.0kcal/molCcrKrech, Price, et al., 1972ΔEr=-489.0 kcal/mol; ALS
Δcliquid-584.03 ± 0.29kcal/molCcrCox, Gundry, et al., 1969ALS
Quantity Value Units Method Reference Comment
liquid67.110cal/mol*KN/AMesserly and Finke, 1970DH
liquid66.900cal/mol*KN/ACounsell, Green, et al., 1965DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
53.783298.15Wilhelm, Lainez, et al., 1987DH
53.06300.Gorbunova, Grigoriev, et al., 1982T = 280 to 353 K. Data also given by equation.; DH
52.96298.15Gorbunova, 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
52.89298.76Gorbunova, 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
52.959298.15Messerly and Finke, 1970T = 13 to 342 K.; DH
52.959298.15Counsell, Green, et al., 1965T = 10 to 310 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
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
Tboil353.4 ± 0.3KAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus278.2 ± 0.2KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple278.30KN/AMesserly and Finke, 1970, 2Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple278.14KN/APaukov and Glukhikh, 1967Crystal phase 1 phase; Uncertainty assigned by TRC = 0.15 K; TRC
Ttriple278.25KN/ACounsell, Green, et al., 1965, 2Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc517. ± 1.KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Pc33. ± 3.atmAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.3351l/molN/ADouslin, Harrison, et al., 1969Uncertainty assigned by TRC = 0.0017 l/mol; TRC
Quantity Value Units Method Reference Comment
ρc2.958mol/lN/AHales and Townsend, 1974Uncertainty assigned by TRC = 0.0029 mol/l; Liquid density determined by magnetically balanced float up to 490 K, see J.L.Hales, 1970-128. Critical D by equation due to Riedel.; TRC
ρc2.65mol/lN/AMousa, Kay, et al., 1972Uncertainty assigned by TRC = 0.0264 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap8.6 ± 0.1kcal/molAVGN/AAverage of 9 values; Individual data points

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
354.70.978Aldrich Chemical Company Inc., 1990BS
354. to 355.0.978PCR Inc., 1990BS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
7.567353.3N/AMajer and Svoboda, 1985 
8.72293.N/ADouslin and Osborn, 2002Based on data from 275. to 387. K.; AC
8.22333.EBAmbrose, Ewing, et al., 1990Based on data from 318. to 376. K.; AC
7.60425.N/ADavies, Ewing, et al., 1988Based on data from 403. to 516. K.; AC
8.72293.AStephenson and Malanowski, 1987Based on data from 278. to 354. K.; AC
7.93363.AStephenson and Malanowski, 1987Based on data from 348. to 389. K.; AC
7.70399.AStephenson and Malanowski, 1987Based on data from 384. to 462. K.; AC
7.60473.AStephenson and Malanowski, 1987Based on data from 458. to 517. K.; AC
8.53308.N/APatrick and Tomes, 1980Based on data from 293. to 323. K.; AC
8.65292.MMFindlay, 1969Based on data from 278. to 321. K.; AC
7.70378.EBEvans and Tiley, 1966Based on data from 363. to 516. K.; AC
8.39308.N/APatrick and Prosser, 1964Based on data from 293. to 356. K.; AC
8.48308.N/APatrick and Prosser, 1964Based on data from 293. to 358. K. See also Boublik, Fried, et al., 1984.; AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kcal/mol) β Tc (K) Reference Comment
301. to 377.13.170.3016516.7Majer and Svoboda, 1985 

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
353.40 to 516.674.625561563.21-15.19Douslin, Harrison, et al., 1969, 2Coefficents calculated by NIST from author's data.
277.89 to 321.003.981801153.509-64.352Findlay, 1969Coefficents calculated by NIST from author's data.
310.4 to 361.944.137851220.117-58.543Counsell, Green, et al., 1965Coefficents calculated by NIST from author's data.
278.4 to 387.194.154831229.449-57.503Douslin and Osborn, 1965Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
11.8263.AStephenson and Malanowski, 1987Based on data from 215. to 278. K. See also Douslin and Osborn, 2002.; AC
11.9253.IP,AScott and Osborn, 1979Based on data from 238. to 268. K.; AC
11.0316.BCounsell, Green, et al., 1965, 2AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
2.7689278.30Messerly and Finke, 1970DH
2.7701278.25Counsell, Green, et al., 1965DH
2.770278.3Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
9.950278.30Messerly and Finke, 1970DH
9.955278.25Counsell, Green, et al., 1965DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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 • Benzene, hexafluoro-)

By formula: Cl- + C6F6 = (Cl- • C6F6)

Quantity Value Units Method Reference Comment
Δr16.8 ± 1.0kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B,M
Δr15.5 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.5cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Δr26.9cal/mol*KPHPMSChowdhury and Kebarle, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr8.8 ± 1.6kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B
Δr8.7 ± 1.6kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B

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

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr12.1kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr27.cal/mol*KN/AMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.0300.PHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

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

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr11.3kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr26.cal/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr3.5kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

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

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

Quantity Value Units Method Reference Comment
Δr9.4 ± 4.6kcal/molN/ANakajima, Taguwa, et al., 1993gas phase; Vertical Detachment Energy: 1.760±0.040 eV; B
Δr10.4 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1990gas phase; B,M
Quantity Value Units Method Reference Comment
Δr26.5cal/mol*KPHPMSHiraoka, Mizuse, et al., 1990gas phase; M
Quantity Value Units Method Reference Comment
Δr2.5 ± 2.0kcal/molTDAsHiraoka, Mizuse, et al., 1990gas phase; B

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

By formula: F- + C6F6 = (F- • C6F6)

Quantity Value Units Method Reference Comment
Δr27.5 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1987, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Δr23.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr20.4 ± 1.6kcal/molTDAsHiraoka, Mizuse, et al., 1987, 2gas phase; B

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

By formula: I- + C6F6 = (I- • C6F6)

Quantity Value Units Method Reference Comment
Δr11.0 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr17.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr5.8 ± 1.6kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B

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

By formula: Br- + C6F6 = (Br- • C6F6)

Quantity Value Units Method Reference Comment
Δr13.9 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr19.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr8.1 ± 1.6kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B

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

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr7.2kcal/molPHPMSHiraoka, Mizuse, et al., 1990gas phase; M
Quantity Value Units Method Reference Comment
Δr20.0cal/mol*KPHPMSHiraoka, Mizuse, et al., 1990gas phase; M

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

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

Quantity Value Units Method Reference Comment
Δr13.8kcal/molPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr26.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M

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

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

Quantity Value Units Method Reference Comment
Δr10.4kcal/molPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr21.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M

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

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

Quantity Value Units Method Reference Comment
Δr12.2kcal/molPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr24.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M

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

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

Quantity Value Units Method Reference Comment
Δr7.5kcal/molPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr12.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M

Au- + Benzene, hexafluoro- = C6AuF6-

By formula: Au- + C6F6 = C6AuF6-

Quantity Value Units Method Reference Comment
Δr24.0 ± 4.0kcal/molN/AHo and Dunbar, 1999gas phase; B

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

By formula: Cr+ + C6F6 = (Cr+ • C6F6)

Quantity Value Units Method Reference Comment
Δr18.9kcal/molRAKRyzhov, 1999RCD

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes

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:
HL - Edward P. Hunter and Sharon G. Lias
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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
B - John E. Bartmess

Quantity Value Units Method Reference Comment
IE (evaluated)9.90 ± 0.04eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)154.9kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity149.2kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.530 ± 0.050KineMiller, Van Doren, et al., 2004B
0.52 ± 0.11IMREDillow and Kebarle, 1989ΔGea(423 K) = -14.9±1.0 kcal/mol at 423 K, assumed entropy = 3.5 eu; B
0.70 ± 0.10LPESEustis, Wang, et al., 2007Vertical Detachment Energy: 1.55±0.02 eV; B
0.477006KineChristophorou and Datkos, 1995B
0.80 ± 0.10LPESNakajima, Taguwa, et al., 1993Vertical Detachment Energy: 1.56±0.03 eV; B
0.83 ± 0.20TDAsChen, Wiley, et al., 1994Claim that Kebarle and Chowdhury, 1987 involves an excited state; B
0.860 ± 0.030ECDWentworth, Limero, et al., 1987B
1.80 ± 0.30EndoLifshitz, Tiernan, et al., 1973B
1.200 ± 0.069SIPage and Goode, 1969The Magnetron method, lacking mass analysis, is not considered reliable.; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.8PEMaier and Thommen, 1981LLK
9.906PEBieri, Asbrink, et al., 1981LLK
9.90 ± 0.05PEBastide, Hall, et al., 1979LLK
9.91PESell, Mintz, et al., 1978LLK
10.2 ± 0.1EIPraet, Hubin-Franskin, et al., 1977LLK
9.93PEBrundle, Robin, et al., 1972LLK
9.90 ± 0.01SSmith and Raymonda, 1971LLK
9.88 ± 0.05PEClark and Frost, 1967RDSH
9.97PIBralsford, Harris, et al., 1960RDSH
10.2PEBieri, Asbrink, et al., 1981Vertical value; LLK
10.14PETrudell and Price, 1979Vertical value; LLK
10.09PEKobayashi, 1978Vertical value; LLK
10.09PEKobayashi and Nagakura, 1975Vertical value; LLK
9.90PEStreets and Ceasar, 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CF+18.3 ± 0.1?EIPraet, Hubin-Franskin, et al., 1977LLK
CF+17.3 ± 0.3?EIDibeler, Reese, et al., 1957RDSH
CF3+25.2 ± 0.4CF+C3+CF2EIPraet, Hubin-Franskin, et al., 1977LLK
CF3+15.3 ± 0.5?EIPraet, Hubin-Franskin, et al., 1977LLK
CF3+21.3 ± 0.4CF+C4F2EIPraet, Hubin-Franskin, et al., 1977LLK
CF3+17.1?EIDibeler, Reese, et al., 1957RDSH
C3F+22. ± 1.?EIDibeler, Reese, et al., 1957RDSH
C3F2+15.8 ± 0.1?EIPraet, Hubin-Franskin, et al., 1977LLK
C3F2+18.9 ± 0.5?EIDibeler, Reese, et al., 1957RDSH
C3F3+16.5 ± 0.4C3F3EIPraet, Hubin-Franskin, et al., 1977LLK
C3F3+21. ± 0.4CF+C2F2EIPraet, Hubin-Franskin, et al., 1977LLK
C3F3+17.1 ± 0.2C3F3EIPraet, Hubin-Franskin, et al., 1977LLK
C3F3+16.8 ± 0.3?EIDibeler, Reese, et al., 1957RDSH
C4F2+19.8 ± 0.5?EIPraet, Hubin-Franskin, et al., 1977LLK
C4F2+18. ± 1.?EIDibeler, Reese, et al., 1957RDSH
C5F+29.0 ± 0.5?EIDibeler, Reese, et al., 1957RDSH
C5F2+20.7 ± 0.1?EIPraet, Hubin-Franskin, et al., 1977LLK
C5F2+24.8 ± 0.4F2+CF2EIPraet, Hubin-Franskin, et al., 1977LLK
C5F2+24.8 ± 0.4F+CF3EIPraet, Hubin-Franskin, et al., 1977LLK
C5F2+22. ± 1.?EIDibeler, Reese, et al., 1957RDSH
C5F3+15.85 ± 0.01CF3ENDAdams, Smith, et al., 1985LBLHLM
C5F3+16.1 ± 0.4CF3EIPraet, Hubin-Franskin, et al., 1977LLK
C5F3+15.8 ± 0.1?EIPraet, Hubin-Franskin, et al., 1977LLK
C5F3+18.8 ± 0.4F+CF2EIPraet, Hubin-Franskin, et al., 1977LLK
C5F3+15.8 ± 0.2?EIDibeler, Reese, et al., 1957RDSH
C5F4+16.4 ± 0.2CF2EIPraet, Hubin-Franskin, et al., 1977LLK
C5F4+16.3 ± 0.4CF2EIPraet, Hubin-Franskin, et al., 1977LLK
C5F4+16.1 ± 0.3?EIDibeler, Reese, et al., 1957RDSH
C5F5+16.4 ± 0.2?EIPraet, Hubin-Franskin, et al., 1977LLK
C5F5+17.2 ± 0.2CFEIDibeler, Reese, et al., 1957RDSH
C6F5+17.2 ± 0.2FEIPraet, Hubin-Franskin, et al., 1977LLK
C6F5+16.86 ± 0.05FEIPrice and Sapiano, 1974LLK
C6F5+16.9 ± 0.1FEIMajer and Patrick, 1962RDSH
F+29.2 ± 0.5?EIDibeler, Reese, et al., 1957RDSH

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Au- + Benzene, hexafluoro- = C6AuF6-

By formula: Au- + C6F6 = C6AuF6-

Quantity Value Units Method Reference Comment
Δr24.0 ± 4.0kcal/molN/AHo and Dunbar, 1999gas phase; B

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

By formula: Br- + C6F6 = (Br- • C6F6)

Quantity Value Units Method Reference Comment
Δr13.9 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr19.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr8.1 ± 1.6kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B

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

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

Quantity Value Units Method Reference Comment
Δr12.2kcal/molPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr24.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M

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

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr7.2kcal/molPHPMSHiraoka, Mizuse, et al., 1990gas phase; M
Quantity Value Units Method Reference Comment
Δr20.0cal/mol*KPHPMSHiraoka, Mizuse, et al., 1990gas phase; M

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

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

Quantity Value Units Method Reference Comment
Δr9.4 ± 4.6kcal/molN/ANakajima, Taguwa, et al., 1993gas phase; Vertical Detachment Energy: 1.760±0.040 eV; B
Δr10.4 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1990gas phase; B,M
Quantity Value Units Method Reference Comment
Δr26.5cal/mol*KPHPMSHiraoka, Mizuse, et al., 1990gas phase; M
Quantity Value Units Method Reference Comment
Δr2.5 ± 2.0kcal/molTDAsHiraoka, Mizuse, et al., 1990gas phase; B

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

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr12.1kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr27.cal/mol*KN/AMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.0300.PHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

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

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr11.3kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr26.cal/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr3.5kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

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

By formula: Cl- + C6F6 = (Cl- • C6F6)

Quantity Value Units Method Reference Comment
Δr16.8 ± 1.0kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B,M
Δr15.5 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.5cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Δr26.9cal/mol*KPHPMSChowdhury and Kebarle, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr8.8 ± 1.6kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B
Δr8.7 ± 1.6kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B

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

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

Quantity Value Units Method Reference Comment
Δr13.8kcal/molPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr26.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M

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

By formula: Cr+ + C6F6 = (Cr+ • C6F6)

Quantity Value Units Method Reference Comment
Δr18.9kcal/molRAKRyzhov, 1999RCD

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

By formula: F- + C6F6 = (F- • C6F6)

Quantity Value Units Method Reference Comment
Δr27.5 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1987, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Δr23.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr20.4 ± 1.6kcal/molTDAsHiraoka, Mizuse, et al., 1987, 2gas phase; B

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

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

Quantity Value Units Method Reference Comment
Δr7.5kcal/molPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr12.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M

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

By formula: I- + C6F6 = (I- • C6F6)

Quantity Value Units Method Reference Comment
Δr11.0 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Δr17.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr5.8 ± 1.6kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B

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

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

Quantity Value Units Method Reference Comment
Δr10.4kcal/molPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr21.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, UV/Visible spectrum, Gas Chromatography, References, Notes

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

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-3049
NIST MS number 231244

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

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

Data compiled by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Hitchcock, Fischer, et al., 1987
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. 1398
Instrument n.i.g.
Melting point 5.3
Boiling point 80.2

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

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

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedC78, Branched paraffin130.546.8Dallos, Sisak, et al., 2000He; Column length: 3.3 m
PackedC78, Branched paraffin130.548.7Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedSqualane50.576.Müller, Dietrich, et al., 1983 
PackedSqualane100.571.Vernon and Edwards, 1975N2, DCMS-treated Celite; Column length: 1. m
PackedApiezon L100.569.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
PackedSE-30600.Peng, Ding, et al., 1988He, Supelcoport and Chromosorb, 40. C @ 4. min, 10. K/min, 250. C @ 60. min; Column length: 3.05 m

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101592.Zenkevich, 200825. m/0.25 mm/0.20 μm, Nitrogen, 60. C @ 0. min, 6. K/min, 240. C @ 0. min
CapillaryOV-101609.Zenkevich, Eliseenkov, et al., 2006Nitrogen, 6. K/min, 240. C @ 10. min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 60. C

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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]

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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]

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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]

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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]

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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. [all data]

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Davies, D.R.; Ewing, M.B.; Hugill, J.A.; McGlashan, M.L., The critical temperature, the critical pressure, and the dependence of vapour pressure on temperature for dodecafluorocyclohexane and hexafluorobenzene, Can. J. Chem., 1988, 66, 4, 760-762, https://doi.org/10.1139/v88-131 . [all data]

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Patrick, C.R.; Tomes, F., The vapour pressures and excess free energies of mixing of the systems hexafluorobenzene-carbon tetrachloride and hexafluorobenzene-perfluoromethylcyclohexane, Journal of Fluorine Chemistry, 1980, 15, 4, 267-278, https://doi.org/10.1016/S0022-1139(00)81462-1 . [all data]

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Findlay, T.J.V., Vapor pressures of fluorobenzenes from 5 to 50.deg.C, J. Chem. Eng. Data, 1969, 14, 2, 229-231, https://doi.org/10.1021/je60041a012 . [all data]

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Evans, F.D.; Tiley, P.F., Vapour pressures and critical constants of hexafluoro-, pentafluoro-, chloropentafluoro-, and bromopentafluoro-benzene, J. Chem. Soc., B:, 1966, 134, https://doi.org/10.1039/j29660000134 . [all data]

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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]

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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]

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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]

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Bastide, J.; Hall, D.; Heilbronner, E.; Maier, J.P., He(Iα) photoelectron spectra of some higher aromatic perfluoro compounds, J. Electron Spectrosc. Relat. Phenom., 1979, 16, 205. [all data]

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Brundle, C.R.; Robin, M.B.; Kuebler, N.A., Perfluoro effect in photoelectron spectroscopy. II. Aromatic molecules, J. Am. Chem. Soc., 1972, 94, 1466. [all data]

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Notes

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