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Benzene, hexachloro-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change 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-10.68kcal/molCcrPlatonov and Simulin, 1983 

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change 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 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
Deltafsolid-33.884kcal/molCcrPlatonov and Simulin, 1983ALS
Deltafsolid-30.5 ± 1.0kcal/molCcbSinke and Stull, 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -31.3 ± 1.0 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-564.314kcal/molCcrPlatonov and Simulin, 1983ALS
Deltacsolid-567.7 ± 1.0kcal/molCcbSinke and Stull, 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -567.39 kcal/mol; ALS
Quantity Value Units Method Reference Comment
solid,1 bar62.199cal/mol*KN/AHildenbrand, Kramer, et al., 1958DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
48.109298.15Hildenbrand, Kramer, et al., 1958T = 15 to 300 K.; DH
61.59299.8Andrews and Haworth, 1928T = 101 to 336 K. Value is unsmoothed experimental datum.; 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil597.7KN/AAldrich Chemical Company Inc., 1990BS
Quantity Value Units Method Reference Comment
Tfus501.27KN/ADonnelly, Drewes, et al., 1990Uncertainty assigned by TRC = 0.2 K; TRC
Tfus501.1KN/AMiller, Ghodbane, et al., 1984Uncertainty assigned by TRC = 0.2 K; TRC
Tfus505.0KN/APlato and Glasgow, 1969Uncertainty assigned by TRC = 0.1 K; TRC
Tfus502.8KN/ASears and Hopke, 1949Uncertainty assigned by TRC = 0.5 K; TRC
Tfus500.KN/ATimmermans, 1935Uncertainty assigned by TRC = 2.5 K; TRC
Quantity Value Units Method Reference Comment
Ttriple502.02KN/ASabbah and An, 1991Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Deltavap17.8 ± 0.2kcal/molGSPuri, Chickos, et al., 2001AC
Deltavap18.4kcal/molGCSpieksma, Luijk, et al., 1994Based on data from 413. - 453. K.; AC
Quantity Value Units Method Reference Comment
Deltasub23.1 ± 0.1kcal/molGSVerevkin, Emel'yanenko, et al., 2007Based on data from 358. - 403. K.; AC
Deltasub21.6 ± 0.05kcal/molCSabbah and An, 1991AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
19.4258. - 313.GCLiu and Dickhut, 1994AC
16.4398.GCHinckley, Bidleman, et al., 1990Based on data from 343. - 453. K.; AC
16.4517.AStephenson and Malanowski, 1987Based on data from 502. - 589. K.; AC
14.5402.N/AStull, 1947Based on data from 387. - 582. K.; AC

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
387.6 - 582.66.905214597.5782.811Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
25.1258. - 313.N/ALiu and Dickhut, 1994AC
18.5 ± 0.2278.GSWania, Shiu, et al., 1994Based on data from 253. - 303. K.; AC
21.4 ± 0.05337.CSabbah and An, 1991AC
20.4461. - 506.N/ALubkowski, Janiak, et al., 1989AC
15.0402.AStephenson and Malanowski, 1987Based on data from 387. - 502. K.; AC
22.6344.GSRordorf, Sarna, et al., 1986Based on data from 314. - 373. K. See also Delle Site, 1997.; AC
24.21303.GSFarmer, Yang, et al., 1980Based on data from 288. - 318. K.; AC
19.0 ± 0.29312. - 337.N/ASteinwandter, 1977AC
22. ± 2.0369. - 397.RGSears and Hopke, 1949, 2See also Cox and Pilcher, 1970, 2.; AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Method Reference Comment
5.9656501.87N/ASabbah and El Watik, 1992DH
6.0182502.02N/ASabbah and An, 1991DH
5.700505.N/AAcree, 1991AC
6.02502.DTASabbah and An, 1991AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
12.0502.02Sabbah and An, 1991DH

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:


IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), 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, 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.
Origin NIST Mass Spectrometry Data Center, 1998.
NIST MS number 290540

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.


References

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

Platonov and Simulin, 1983
Platonov, V.A.; Simulin, Yu.N., Standard enthalpies of formation of 1,2,3-trichlorobenzene, 1,2,4,5-tetrachlorobenzene, and hexachlorobenzene, Russ. J. Phys. Chem. (Engl. Transl.), 1983, 57, 840-842. [all data]

Sinke and Stull, 1958
Sinke, G.C.; Stull, D.R., Heats of combustion of some organic compounds containing chlorine, J. Phys. Chem., 1958, 62, 397-401. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Hildenbrand, Kramer, et al., 1958
Hildenbrand, D.L.; Kramer, W.R.; Stull, D.R., The heat capacities of hexachlorobenzene and pentachlorophenol from 15 to 300K, J. Phys. Chem., 1958, 62, 958-959. [all data]

Andrews and Haworth, 1928
Andrews, D.H.; Haworth, E., An application of the rule of Dulong and Petit to molecules, J. Am. Chem. Soc., 1928, 50, 2998-3002. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Donnelly, Drewes, et al., 1990
Donnelly, J.R.; Drewes, L.A.; Johnson, R.L.; Munslow, W.D.; Knapp, K.K.; Sovocool, G.W., Purity and heat of fusion data for environmental standards as determined by differential scanning calorimetry, Thermochim. Acta, 1990, 167, 2, 155, https://doi.org/10.1016/0040-6031(90)80476-F . [all data]

Miller, Ghodbane, et al., 1984
Miller, M.M.; Ghodbane, S.; Wasik, S.P.; Tewari, Y.B.; Martire, D.E., Aqueous Solubilities, Octanol/Water Partition Coefficients, and Entropies of Melting of Chlorinated Benzenes and Biphenyls, J. Chem. Eng. Data, 1984, 29, 184-190. [all data]

Plato and Glasgow, 1969
Plato, C.; Glasgow, A.R., Jr., Differential scanning calorimetry as a general method for determining the purity and heat of fusion of high-purity organic chemicals. Application to 95 compounds, Anal. Chem., 1969, 41, 2, 330, https://doi.org/10.1021/ac60271a041 . [all data]

Sears and Hopke, 1949
Sears, G.W.; Hopke, E.R., Vapor Pressure of Naphthalene, Anthracene and Hexachlorobenzene in the Low Pressure Region, J. Am. Chem. Soc., 1949, 71, 1632. [all data]

Timmermans, 1935
Timmermans, J., Researches in Stoichiometry. I. The Heat of Fusion of Organic Compounds., Bull. Soc. Chim. Belg., 1935, 44, 17-40. [all data]

Sabbah and An, 1991
Sabbah, R.; An, X.W., Etude thermodynamique des chlorobenzenes, Thermochim. Acta, 1991, 179, 81-88. [all data]

Puri, Chickos, et al., 2001
Puri, Swati; Chickos, James S.; Welsh, William J., Determination of Vaporization Enthalpies of Polychlorinated Biphenyls by Correlation Gas Chromatography, Anal. Chem., 2001, 73, 7, 1480-1484, https://doi.org/10.1021/ac001246p . [all data]

Spieksma, Luijk, et al., 1994
Spieksma, Walter; Luijk, Ronald; Govers, Harrie A.J., Determination of the liquid vapour pressure of low-volatility compounds from the Kováts retention index, Journal of Chromatography A, 1994, 672, 1-2, 141-148, https://doi.org/10.1016/0021-9673(94)80602-0 . [all data]

Verevkin, Emel'yanenko, et al., 2007
Verevkin, Sergey P.; Emel'yanenko, Vladimir N.; Klamt, Andreas, Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions, J. Chem. Eng. Data, 2007, 52, 2, 499-510, https://doi.org/10.1021/je060429r . [all data]

Liu and Dickhut, 1994
Liu, Kewen; Dickhut, Rebecca M., Saturation vapor pressures and thermodynamic properties of benzene and selected chlorinated benzenes at environmental temperatures, Chemosphere, 1994, 29, 3, 581-589, https://doi.org/10.1016/0045-6535(94)90445-6 . [all data]

Hinckley, Bidleman, et al., 1990
Hinckley, Daniel A.; Bidleman, Terry F.; Foreman, William T.; Tuschall, Jack R., Determination of vapor pressures for nonpolar and semipolar organic compounds from gas chromatograhic retention data, J. Chem. Eng. Data, 1990, 35, 3, 232-237, https://doi.org/10.1021/je00061a003 . [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]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Wania, Shiu, et al., 1994
Wania, Frank; Shiu, Wan-Ying; Mackay, Donald, Measurement of the Vapor Pressure of Several Low-Volatility Organochlorine Chemicals at Low Temperatures with a Gas Saturation Method, J. Chem. Eng. Data, 1994, 39, 3, 572-577, https://doi.org/10.1021/je00015a039 . [all data]

Lubkowski, Janiak, et al., 1989
Lubkowski, Jacek; Janiak, Tadeusz; Czerminski, Jurand; Bla·ejowski, Jerzy, Thermoanalytical investigations of some chloro-organic pesticides and related compounds, Thermochimica Acta, 1989, 155, 7-28, https://doi.org/10.1016/0040-6031(89)87132-1 . [all data]

Rordorf, Sarna, et al., 1986
Rordorf, B.F.; Sarna, L.P.; Webster, G.R.B., Vapor pressure determination for several polychlorodioxins by two gas saturation methods, Chemosphere, 1986, 15, 9-12, 2073-2076, https://doi.org/10.1016/0045-6535(86)90516-3 . [all data]

Delle Site, 1997
Delle Site, Alessandro, The Vapor Pressure of Environmentally Significant Organic Chemicals: A Review of Methods and Data at Ambient Temperature, J. Phys. Chem. Ref. Data, 1997, 26, 1, 157, https://doi.org/10.1063/1.556006 . [all data]

Farmer, Yang, et al., 1980
Farmer, W.J.; Yang, M.S.; Letey, J.; Spencer, W.F., Hexachlorobenzene: Its Vapor Pressure and Vapor Phase Diffusion in Soil1, Environ Toxicol Chem, 1980, 44, 4, 676, https://doi.org/10.2136/sssaj1980.03615995004400040002x . [all data]

Steinwandter, 1977
Steinwandter, Harald, Beiträge zu Dampfdruckmessungen von Chlorkohlenwasserstoff-Pestiziden in Abhängigkeit von der Temperatur I. Dampfdruckmessungen geringer Mengen von HCB an Glas und an pflanzlichem Material, Chemosphere, 1977, 6, 2-3, 59-67, https://doi.org/10.1016/0045-6535(77)90046-7 . [all data]

Sears and Hopke, 1949, 2
Sears, G.W.; Hopke, E.R., Vapor Pressures of Naphthalene, Anthracene and Hexachlorobenzene in a Low Pressure Region, J. Am. Chem. Soc., 1949, 71, 5, 1632-1634, https://doi.org/10.1021/ja01173a026 . [all data]

Cox and Pilcher, 1970, 2
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press Inc., London, 1970, 643. [all data]

Sabbah and El Watik, 1992
Sabbah, R.; El Watik, L., New reference materials for the calibration (temperature and energy) of differential thermal analysers and scanning calorimeters, J. Therm. Anal., 1992, 38(4), 855-863. [all data]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]


Notes

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