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Benzene, 1,3-dichloro-

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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
Deltafgas6.72kcal/molCcrPlatonov and Simulin, 1984 

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-4.89 ± 0.23kcal/molCcbHubbard, Knowlton, et al., 1954ALS
Quantity Value Units Method Reference Comment
Deltacliquid-707.53kcal/molCcrPlatonov and Simulin, 1984ALS
Deltacliquid-706.44 ± 0.23kcal/molCcbHubbard, Knowlton, et al., 1954ALS
Deltacliquid-706. ± 2.kcal/molCcbSmith, Bjellerup, et al., 1953ALS

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
40.85298.15Narbutt, 1918T = 197 to 377 K. Cp = 0.27022 + 0.0003024t cal/g*K. Cp value calculated from equation.; 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil446.2KN/AWeast and Grasselli, 1989BS
Tboil446.15KN/ADreisbach and Martin, 1949Uncertainty assigned by TRC = 0.07 K; TRC
Quantity Value Units Method Reference Comment
Tfus248.39KN/ADreisbach and Martin, 1949Uncertainty assigned by TRC = 0.05 K; TRC
Tfus249.KN/ATimmermans, 1935Uncertainty assigned by TRC = 2. K; TRC
Tfus246.9KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.2 K; TRC
Tfus248.75KN/ANarbutt, 1918, 2Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Deltavap12.9kcal/molGCSpieksma, Luijk, et al., 1994Based on data from 413. - 453. K.; AC
Deltavap11.2kcal/molN/ABoublik, Fried, et al., 1984Based on data from 360. - 450. K. See also Basarová and Svoboda, 1991.; AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
12.0248.N/ARohác, Ruzicka, et al., 1999AC
10.5372.EBRohác, Ruzicka, et al., 1998Based on data from 357. - 448. K.; AC
12.0262.N/APolednicek, Guetachew, et al., 1996Based on data from 250. - 274. K.; AC
10.7363.AStephenson and Malanowski, 1987Based on data from 348. - 513. K. See also Dykyj, 1972.; 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
363.87 - 446.4.191831629.812-57.328Dreisbach and Shrader, 1949Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Method Reference Comment
3.01248.3DSCWei and Jin, 2009See also Wei, 2008.; AC
3.021248.4N/AAcree, 1991AC
3.0091248.75N/ANarbutt, 1918DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
12.1248.75Narbutt, 1918DH

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 as indicated in comments:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

C6H3Cl2- + Hydrogen cation = Benzene, 1,3-dichloro-

By formula: C6H3Cl2- + H+ = C6H4Cl2

Quantity Value Units Method Reference Comment
Deltar374.0 ± 2.1kcal/molG+TSSchlosser, Marzi, et al., 2001gas phase; Acid: m-dichlorobenzene. Anion assigned based on ab initio calculations.; B
Quantity Value Units Method Reference Comment
Deltar366.3 ± 2.0kcal/molIMRESchlosser, Marzi, et al., 2001gas phase; Acid: m-dichlorobenzene. Anion assigned based on ab initio calculations.; B

Benzene, 1,4-dichloro- = Benzene, 1,3-dichloro-

By formula: C6H4Cl2 = C6H4Cl2

Quantity Value Units Method Reference Comment
Deltar0.96kcal/molEqkGodnev and Sverdlin, 1961gas phase; Correction of 56GOD/SVE; ALS

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


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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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 291447

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, 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.

Platonov and Simulin, 1984
Platonov, V.A.; Simulin, Yu.N., Experimental determination of the standard enthalpies of formation of polychlorobenzenes. II. Standard enthalpies of formation of dichlorobenzenes, Russ. J. Phys. Chem. (Engl. Transl.), 1984, 58, 1630-1632. [all data]

Hubbard, Knowlton, et al., 1954
Hubbard, W.N.; Knowlton, J.W.; Huffman, H.M., Combustion calorimetry of organic chlorine compounds. Heats of combustion of chlorobenzene, the dichlorobenzenes and o- and p-chloroethylbenzene, J. Phys. Chem., 1954, 58, 396. [all data]

Smith, Bjellerup, et al., 1953
Smith, L.; Bjellerup, L.; Krook, S.; Westermark, H., Heats of combustion of organic chloro compounds determined by the "quartz wool" method, Acta Chem. Scand., 1953, 7, 65. [all data]

Narbutt, 1918
Narbutt, J., Die Spezifischen Warmen und Schmelzwarmen der dichloro-, chlorbrom-, dibrom-, bromjod-, und dijodbenzole. I, Z. Elektrochem., 1918, 24, 339-342. [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]

Dreisbach and Martin, 1949
Dreisbach, R.R.; Martin, R.A., Physical Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 2875-8. [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]

Timmermans, 1921
Timmermans, J., The Freezing Points of Organic Substances IV. New Exp. Determinations, Bull. Soc. Chim. Belg., 1921, 30, 62. [all data]

Narbutt, 1918, 2
Narbutt, J., The specific heats and heats of melting of dichlorobenzene, bromochlorobenzene, dibromobenzene, bromiodobenzene and diiodobenzenes: I, Z. Elektrochem. Angew. Phys. Chem., 1918, 24, 339-42. [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]

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]

Rohác, Ruzicka, et al., 1999
Rohác, Vladislav; Ruzicka, Vlastimil; Ruzicka, Kvetoslav; Polednicek, Milos; Aim, Karel; Jose, Jacques; Zábranský, Milan, Recommended vapour and sublimation pressures and related thermal data for chlorobenzenes, Fluid Phase Equilibria, 1999, 157, 1, 121-142, https://doi.org/10.1016/S0378-3812(99)00003-5 . [all data]

Rohác, Ruzicka, et al., 1998
Rohác, Vladislav; Ruzicka, Vlastimil; Ruzicka, Kvetoslav; Aim, Karel, Measurements of Saturated Vapor Pressure above the Liquid Phase for Isomeric Dichlorobenzenes and 1,2,4-Trichlorobenzene, J. Chem. Eng. Data, 1998, 43, 5, 770-775, https://doi.org/10.1021/je9701442 . [all data]

Polednicek, Guetachew, et al., 1996
Polednicek, M.; Guetachew, T.; Jose, J.; Ruzicka, V.; Rohac, V.; Zabransky, M., Vapor pressures and sublimation pressures of dichlorobenzenes (1,2-,1,3-, and 1,4-), trichlorobenzenes (1,2,3- and 1,3,5-), and pentachlorobenzene, ELDATA: Int. Electron. J. Phys. Chem. Data, 1996, 2, 2, 41. [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]

Dykyj, 1972
Dykyj, J., Petrochemia, 1972, 12, 1, 13. [all data]

Dreisbach and Shrader, 1949
Dreisbach, R.R.; Shrader, S.A., Vapor Pressure--Temperature Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 12, 2879-2880, https://doi.org/10.1021/ie50480a054 . [all data]

Wei and Jin, 2009
Wei, Dongwei; Jin, Kexin, (Solid+liquid) equilibria of (naphthalene+isomeric dichlorobenzenes), The Journal of Chemical Thermodynamics, 2009, 41, 2, 145-149, https://doi.org/10.1016/j.jct.2008.10.005 . [all data]

Wei, 2008
Wei, Dongwei, (Solid+liquid) equilibria of (phenanthrene+dichlorobenzenes), Thermochimica Acta, 2008, 479, 1-2, 32-36, https://doi.org/10.1016/j.tca.2008.09.010 . [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]

Schlosser, Marzi, et al., 2001
Schlosser, M.; Marzi, E.; Cottet, F.; Buker, H.H.; Nibbering, N.M.M., The acidity of chloro-substituted benzenes: A comparison of gas phase, ab initio, and kinetic data, Chem. Eur. J., 2001, 7, 16, 3511-3516, https://doi.org/10.1002/1521-3765(20010817)7:16<3511::AID-CHEM3511>3.0.CO;2-U . [all data]

Godnev and Sverdlin, 1961
Godnev, I.N.; Sverdlin, A.S., Equilibrium and dichlorobenzene isomer (Corrections), Russ. J. Phys. Chem. (Engl. Transl.), 1961, 35, 231-232. [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