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Benzene, pentafluoromethyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-201.6 ± 0.36kcal/molCcrCox, Gundry, et al., 1969 

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-211.3 ± 0.36kcal/molCcrCox, Gundry, et al., 1969ALS
Quantity Value Units Method Reference Comment
Deltacliquid-763.48 ± 0.36kcal/molCcrCox, Gundry, et al., 1969ALS
Quantity Value Units Method Reference Comment
liquid74.300cal/mol*KN/APaukov, 1971DH
liquid73.23cal/mol*KN/ACounsell, Hales, et al., 1968DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
55.239298.15Paukov, 1971T = 12 to 305 K. Data deposited VINITI, No. 2538-71, 20 Jan 1971.; DH
53.97298.15Counsell, Hales, et al., 1968T = 10 to 376 K.; DH

Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
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
Tboil390.KN/APCR Inc., 1990BS
Tboil390.2KN/AWeast and Grasselli, 1989BS
Tboil390.6KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Ttriple243.7KN/APaukov, 1971, 2Uncertainty assigned by TRC = 0.2 K; TRC
Ttriple243.35KN/ACounsell, Hales, et al., 1968, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc548.6KN/AMajer and Svoboda, 1985 
Tc566.52KN/AHales and Townsend, 1974Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
rhoc2.600mol/lN/AHales and Townsend, 1974Uncertainty assigned by TRC = 0.0026 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
Quantity Value Units Method Reference Comment
Deltavap9.830kcal/molN/AMajer and Svoboda, 1985 
Deltavap9.85kcal/molN/ABoublik, Fried, et al., 1984Based on data from 310. - 410. K. See also Basarová and Svoboda, 1991.; AC
Deltavap9.78 ± 0.1kcal/molVCox, Gundry, et al., 1969ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
8.305390.6N/AMajer and Svoboda, 1985 
8.63418.N/ADykyj, Svoboda, et al., 1999Based on data from 403. - 523. K.; AC
8.34508.N/ADykyj, Svoboda, et al., 1999Based on data from 493. - 564. K.; AC
9.54327.AStephenson and Malanowski, 1987Based on data from 312. - 416. K. See also Ambrose, 1968, Kkykj and Repas, 1973, and Dykyj, Svoboda, et al., 1999.; 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) beta Tc (K) Reference Comment
349. - 391.14.020.2674548.6Majer 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
312.31 - 411.374.21131396.766-58.974Ambrose, 1968, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
3.1740243.7Paukov, 1971Transition 0.3 K below mp, H is sum of transition and fusion.; DH
3.174243.7Domalski and Hearing, 1996See also Counsell, Hales, et al., 1968, 2.; AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
13.02243.7Paukov, 1971Transition; DH

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.0502670.3crystaline, IIcrystaline, ICounsell, Hales, et al., 1968DH
3.1047243.35crystaline, IIcrystaline, ICounsell, Hales, et al., 1968DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.70370.3crystaline, IIcrystaline, ICounsell, Hales, et al., 1968DH
12.76243.35crystaline, IIcrystaline, ICounsell, Hales, et al., 1968DH

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

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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 by: John E. Bartmess

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

C7H2F5- + Hydrogen cation = Benzene, pentafluoromethyl-

By formula: C7H2F5- + H+ = C7H3F5

Quantity Value Units Method Reference Comment
Deltar361.3 ± 2.1kcal/molG+TSKoppel, Taft, et al., 1994gas phase
Quantity Value Units Method Reference Comment
Deltar354.7 ± 2.0kcal/molIMREKoppel, Taft, et al., 1994gas phase

IR Spectrum

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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR 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

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.
NIST MS number 7688

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Notes

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

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]

Paukov, 1971
Paukov, I.E., Low-temperature heat capacity, phase transition, absolute entropy, and enthalpy of pentafluorotoluene, Zhur. Fiz. Khim., 1971, 45, 1297-1298. [all data]

Counsell, Hales, et al., 1968
Counsell, J.F.; Hales, J.L.; Lees, E.B.; Martin, J.F., Thermodynamic properties of fluorine compounds. Part VIII. The heat capacity and entropy of 2,3,4,5,6-pentafluorotoluene, J. Chem. Soc. A, 1968, 2994-2996. [all data]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Paukov, 1971, 2
Paukov, I.E., Low-temperature heat capacity, phase transition, absolute entropy, and ethalpy of pentafluorotoluene, Zh, Fiz. Khim., 1971, 45, 1297-8. [all data]

Counsell, Hales, et al., 1968, 2
Counsell, J.F.; Hales, J.L.; Lees, E.B.; Martin, J.F., Thermodynamic properties of fluorine compounds. Part VIII. The heat capacity and entropy of 2,3,4,5,6-pentafluorotoluene, J. Chem. Soc., A, 1968, 2994, https://doi.org/10.1039/j19680002994 . [all data]

Hales and Townsend, 1974
Hales, J.L.; Townsend, R., Liquid Densities from 293 to 490 K of Eight Fluorinated Aromatic Comp., J. Chem. Thermodyn., 1974, 6, 111-6. [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Basarová and Svoboda, 1991
Basarová, Pavlína; Svoboda, Václav, Calculation of heats of vaporization of halogenated hydrocarbons from saturated vapour pressure data, Fluid Phase Equilibria, 1991, 68, 13-34, https://doi.org/10.1016/0378-3812(91)85008-I . [all data]

Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R., Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Ambrose, 1968
Ambrose, D., Thermodynamic properties of fluorine compounds. Part V. Vapour pressures of pentafluorobenzene, chloropentafluorobenzene, 2,3,4,5,6-pentafluorotoluene, and pentafluorophenol, J. Chem. Soc., A, 1968, 1381, https://doi.org/10.1039/j19680001381 . [all data]

Kkykj and Repas, 1973
Kkykj, J.; Repas, M., Petrochemia, 1973, 13, 179. [all data]

Ambrose, 1968, 2
Ambrose, D., Thermodynamic Properties of Fluorine Compounds. Part V. Vapour Pressures of Pentafluorobenzene, Chloropentafluorobenzene, 2,3,4,5,6-Pentafluorotoluene, and Pentafluorophenol, J. Chem. Soc. A:, 1968, 1381-1383, https://doi.org/10.1039/j19680001381 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Koppel, Taft, et al., 1994
Koppel, I.A.; Taft, R.W.; Anvia, F.; Zhu, S.Z.; Hu, L.Q.; Sung, K.S.; Desmarteau, D.D.; Yagupolskii, L.M., The Gas-Phase Acidities of Very Strong Neutral Bronsted Acids, J. Am. Chem. Soc., 1994, 116, 7, 3047, https://doi.org/10.1021/ja00086a038 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References