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Benzene, chloropentafluoro-

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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-809.6 ± 2.0kJ/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-850.4 ± 2.2kJ/molCcrCox, Gundry, et al., 1969ALS
Quantity Value Units Method Reference Comment
Deltacliquid-2428.7 ± 2.0kJ/molCcrCox, Gundry, et al., 1969ALS
Quantity Value Units Method Reference Comment
liquid303.59J/mol*KN/APaukov and Glukhikh, 1969DH
liquid300.7J/mol*KN/AAndon, Counsell, et al., 1968DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
223.17298.15Paukov and Glukhikh, 1969T = 13 to 303 K.; DH
221.4298.15Andon, Counsell, et al., 1968T = 12 to 395 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, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil390.KN/APCR Inc., 1990BS
Tboil391.2KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Ttriple257.29KN/APaukov and Glukhikh, 1969, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple257.49KN/AAndon, Counsell, et al., 1968, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc571.KN/AMajer and Svoboda, 1985 
Tc569.9KN/ASkripov and Muratov, 1977TRC
Tc570.81KN/AHales and Townsend, 1974Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Pc31.90barN/ASkripov and Muratov, 1977Vis, pc by extrapolation of V; TRC
Quantity Value Units Method Reference Comment
rhoc2.661mol/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
Deltavap41.1kJ/molN/AMajer and Svoboda, 1985 
Deltavap41.3kJ/molN/ABasarová and Svoboda, 1991Based on data from 290. - 550. K.; AC
Deltavap40.8 ± 0.4kJ/molVCox, Gundry, et al., 1969ALS

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
395.71.00Weast and Grasselli, 1989BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
34.76391.2N/AMajer and Svoboda, 1985 
37.7363.AStephenson and Malanowski, 1987Based on data from 348. - 402. K.; AC
40.0322.AStephenson and Malanowski, 1987Based on data from 307. - 417. K. See also Ambrose, 1968.; AC
37.7 ± 0.1349.N/AAndon, Counsell, et al., 1968, 3AC
36.4 ± 0.1369.N/AAndon, Counsell, et al., 1968, 3AC
34.8 ± 0.1391.N/AAndon, Counsell, et al., 1968, 3AC
34.76 ± 0.01391.1CAndon, Counsell, et al., 1968Hfusion=8.36±0.01 kJ/mol; ALS
35.2418.EBEvans and Tiley, 1966Based on data from 403. - 547. K.; AC

Enthalpy of vaporization

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

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Temperature (K) A (kJ/mol) beta Tc (K) Reference Comment
349. - 391.59.020.2876571.Majer and Svoboda, 1985 

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
308.73 - 417.284.192661388.461-59.485Ambrose, 1968, 2Coefficents calculated by NIST from author's data.
403.44 - 546.444.730591850.0972.664Evans and Tiley, 1966, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
8.36257.5Domalski and Hearing, 1996See also Andon, Counsell, et al., 1968, 3.; AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
19.04191.Domalski and Hearing, 1996CAL
4.01245.
32.45257.5

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
1.243191.2crystaline, IIcrystaline, IPaukov and Glukhikh, 1969DH
8.397257.29crystaline, IliquidPaukov and Glukhikh, 1969DH
3.636191.crystaline, IIIcrystaline, IIAndon, Counsell, et al., 1968Entropy change reported as 17.91 J/mol*K from integration of excess heat capacity. Value given assumes isothermal transition.; DH
0.983245.crystaline, IIcrystaline, IAndon, Counsell, et al., 1968DH
8.355257.49crystaline, IliquidAndon, Counsell, et al., 1968DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
6.50191.2crystaline, IIcrystaline, IPaukov and Glukhikh, 1969DH
32.64257.29crystaline, IliquidPaukov and Glukhikh, 1969DH
19.04191.crystaline, IIIcrystaline, IIAndon, Counsell, et al., 1968Entropy; DH
4.01245.crystaline, IIcrystaline, IAndon, Counsell, et al., 1968DH
32.45257.49crystaline, IliquidAndon, Counsell, 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:


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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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

Quantity Value Units Method Reference Comment
IE (evaluated)9.72 ± 0.14eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
0.750 ± 0.080N/AMiller and Viggiano, 2005B
0.82 ± 0.11IMREDillow and Kebarle, 1989«DELTA»Gea(423 K) = -20.3 kcal/mol . Assumed EA entropy = 3.5 eu; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.72 ± 0.02PEMohraz, Maier, et al., 1980LLK
10.4 ± 0.1EIMajer and Patrick, 1962RDSH
9.5PEBieri, Asbrink, et al., 1982Vertical value; LBLHLM
9.94PETrudell and Price, 1979Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6F5+15.85 ± 0.05ClEIPrice and Sapiano, 1974LLK
C6F5+15.9 ± 0.1ClEIMajer and Patrick, 1962RDSH

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: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner COBLENTZ SOCIETY
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin DOW CORNING CORP.
Source reference COBLENTZ NO. 4309
Date Not specified, most likely prior to 1970
Name(s) 1-chloro-2,3,4,5,6-pentafluorobenzene
State SOLUTION (10% IN CCl4 FOR 3800-1400, 10% IN CS2 FOR 1400-650, AND 10% IN CCl4 FOR 650-250 CM-1) VERSUS SOLVENT
Instrument PERKIN-ELMER 521 (GRATING)
Instrument parameters FILTERS AT 3150, 2500, 2000, 1150, 700, 410; GRATING CHANGES AT 2000, 630 CM-1
Path length 0.010, 0.010, AND 0.010 CM (CsBr CELL)
Resolution 4
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS)

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


Mass spectrum (electron ionization)

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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

Spectrum

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Mass spectrum
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Additional Data

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Due to licensing restrictions, this spectrum cannot be downloaded.

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 Chemical Concepts
NIST MS number 222722

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

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, 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 (editor), 1967
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. 18952
Instrument SFD-2
Boiling point 117.0

Gas Chromatography

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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

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101748.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, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, 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 and Glukhikh, 1969
Paukov, I.E.; Glukhikh, L.K., The true heat capacity over the range 13-300K and the entropy and enthalpy of chloropentafluorobenzene, Zhur. Fiz. Khim., 1969, 43, 1350-1352. [all data]

Andon, Counsell, et al., 1968
Andon, R.J.L.; Counsell, J.F.; Hales, J.L.; Lees, E.B.; Martin, J.F., Thermodynamic properties of fluorine compounds. Part VII. Heat capacity and entropy of pentafluorochelorobenzene and pentafluorophenol, J. Chem. Soc. A, 1968, 2357-2361. [all data]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 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 and Glukhikh, 1969, 2
Paukov, I.E.; Glukhikh, L.K., The true heat capacity over the range 13-300 k and the entropy and enthalpy of chloropentafluorobenzene, Zh. Fiz. Khim., 1969, 43, 1350-2. [all data]

Andon, Counsell, et al., 1968, 2
Andon, R.J.L.; Counsell, J.F.; Hales, J.L.; Lees, E.B.; Martin, J.F., Thermodynamic properties of fluorine compounds: vii heat capacity and entropy of pentafluorochlorobenzene and pentafluorophenol, J. Chem. Soc. A, 1968, 1968, 2357-61. [all data]

Skripov and Muratov, 1977
Skripov, V.P.; Muratov, G.N., The surface tensions of liquids and their interpretation by the method of thermodynamic similarity., Russ. J. Phys. Chem. (Engl. Transl.), 1977, 51, 806-8. [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]

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]

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]

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]

Andon, Counsell, et al., 1968, 3
Andon, R.J.L.; Counsell, J.F.; Hales, J.L.; Lees, E.B.; Martin, J.F., Thermodynamic properties of fluorine compounds. Part VII. Heat capacity and entropy of pentafluorochlorobenzene and pentafluorophenol, J. Chem. Soc., A, 1968, 2357, https://doi.org/10.1039/j19680002357 . [all data]

Evans and Tiley, 1966
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]

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]

Evans and Tiley, 1966, 2
Evans, F.D.; Tiley, Vapour Pressures and Critical Constants of Hexafluoro-, Pentafluoro-, Chloropentafluoro-, and Bromopentafluoro-benzene, J. Chem. Soc. B:, 1966, 134-136, https://doi.org/10.1039/j29660000134 . [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]

Miller and Viggiano, 2005
Miller, T.M.; Viggiano, A.A., Electron attachment and detachment: C6F5Cl, C6F5Br, and C6F5I and the electron affinity of C6F5Cl, Phys. Rev. A, 2005, 71, 1, 012702, https://doi.org/10.1103/PhysRevA.71.012702 . [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]

Mohraz, Maier, et al., 1980
Mohraz, M.; Maier, J.P.; Heilbronner, E., He(I «alpha») and He(I«alpha») photoelectron spectra of fluorinated chloro- and bromobenzenes, J. Electron Spectrosc. Relat. Phenom., 1980, 19, 429. [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]

Bieri, Asbrink, et al., 1982
Bieri, G.; Asbrink, L.; Von Niessen, W., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1982, 27, 129. [all data]

Trudell and Price, 1979
Trudell, B.C.; Price, S.J.W., The ultraviolet photoelectron spectra of C6F5X compounds, X=(F, Cl, Br, I, H, CH3), Can. J. Chem., 1979, 57, 2256. [all data]

Price and Sapiano, 1974
Price, S.J.W.; Sapiano, H.J., C6F5X bond dissociation energies: determination from appearance potential measurements and correlation with thermochemical data, Can. J. Chem., 1974, 52, 4109. [all data]

(editor), 1967
(editor), Koptyug V.A., Atlas of Spectra of Aromatic and Heterocyclic Compounds, 1967, 1, 17. [all data]

Zenkevich, Eliseenkov, et al., 2006
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 2006, 3, 2, 131-140. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, References