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Benzene, 1,2,3,5-tetrachloro-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-8.34kcal/molCcrPlatonov and Simulin, 1985 

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltacsolid-629.61 ± 0.11kcal/molCcrPlatonov and Simulin, 1985 

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Henry's Law data, Gas phase ion energetics 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 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
Tboil519.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Tfus323.9KN/AMiller, Ghodbane, et al., 1984Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Ttriple323.77KN/ASabbah and An, 1991Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Deltavap14.5kcal/molGCSpieksma, Luijk, et al., 1994Based on data from 413. - 453. K.; AC
Quantity Value Units Method Reference Comment
Deltasub19.0 ± 0.07kcal/molCSabbah and An, 1991AC
Deltasub14.26kcal/molEPlatonov and Simulin, 1985ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
12.2346.AStephenson and Malanowski, 1987Based on data from 331. - 519. K. See also Stull, 1947.; 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
331.4 - 519.4.574122241.75-30.413Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
4.3786323.77Sabbah and An, 1991DH
4.54323.9Acree, 1991AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
13.5323.77Sabbah 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:


Henry's Law data

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), 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference
0.17 LN/A
0.64 MN/A

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law 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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
9.02PERuscic, Klasinc, et al., 1981LLK
9.26 ± 0.03PERuscic, Klasinc, et al., 1981Vertical value; LLK
9.16PEStreets and Ceasar, 1973Vertical value; LLK

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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, Henry's Law data, Gas phase ion energetics data, IR 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-8753
NIST MS number 228505

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.


Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics 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: 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
CapillaryHP-5120.1338.2Santiuste, Harangi, et al., 2003 
CapillaryHP-5120.1338.2Santiuste J.M. and Takacs J.M., 200360. m/0.25 mm/0.25 «mu»m, N2
CapillaryHP-5140.1353.8Santiuste J.M. and Takacs J.M., 200360. m/0.25 mm/0.25 «mu»m, N2
CapillarySPB-1140.1331.Vezzani, Bertocchi, et al., 199830. m/0.32 mm/0.25 «mu»m
CapillaryDB-5110.1331.36Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 «mu»m, N2
CapillaryDB-570.1299.65Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 «mu»m, N2
CapillaryDB-590.1314.62Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 «mu»m, N2
CapillarySE-30160.1326.Evans and Haken, 1989Column length: 25. m; Column diameter: 0.32 mm
CapillarySE-30160.1344.Tarjan, Nyiredy, et al., 1989 
CapillarySE-30120.1326.Haken and Korhonene, 1983N2; Column length: 25. m; Column diameter: 0.22 mm
CapillarySE-30140.1329.Haken and Korhonene, 1983N2; Column length: 25. m; Column diameter: 0.22 mm
CapillarySE-30160.1344.Haken and Korhonene, 1983N2; Column length: 25. m; Column diameter: 0.22 mm

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryZB-Wax120.1790.6Pérez-Parajón, Santiuste, et al., 200460. m/0.25 mm/0.25 «mu»m
CapillaryZB-Wax140.1823.7Pérez-Parajón, Santiuste, et al., 200460. m/0.25 mm/0.25 «mu»m
CapillaryCarbowax 20M160.1754.Evans and Haken, 1989Column length: 22. m; Column diameter: 0.3 mm
CapillaryCarbowax 20M140.1754.Haken and Korhonene, 1983N2; Column length: 22. m; Column diameter: 0.3 mm
CapillaryCarbowax 20M160.1786.Haken and Korhonene, 1983N2; Column length: 22. m; Column diameter: 0.3 mm
CapillaryCarbowax 20M180.1824.Haken and Korhonene, 1983N2; Column length: 22. m; Column diameter: 0.3 mm

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51304.58Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 «mu»m, N2, 2. K/min; Tstart: 50. C
CapillaryDB-51313.21Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 «mu»m, N2, 2. K/min; Tstart: 50. C
CapillaryDB-51320.19Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 «mu»m, N2, 2. K/min; Tstart: 50. C
CapillaryDB-11317.Gerbino and Castello, 199530. m/0.235 mm/0.25 «mu»m, N2, 100. C @ 0. min, 10. K/min
CapillaryDB-11309.Gerbino and Castello, 199530. m/0.235 mm/0.25 «mu»m, N2, 100. C @ 0. min, 5. K/min
CapillaryDB-11306.Gerbino and Castello, 199530. m/0.235 mm/0.25 «mu»m, N2, 50. C @ 0. min, 10. K/min

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

View large format table.

Column type Active phase I Reference Comment
PackedSE-301301.Peng, Ding, et al., 1988Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1813.33Gerbino and Castello, 199530. m/0.235 mm/0.5 «mu»m, N2, 10. K/min; Tstart: 100. C
CapillaryDB-Wax1802.65Gerbino and Castello, 199530. m/0.235 mm/0.5 «mu»m, N2, 10. K/min; Tstart: 50. C
CapillaryDB-Wax1782.97Gerbino and Castello, 199530. m/0.235 mm/0.5 «mu»m, N2, 5. K/min; Tstart: 50. C

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-51317.Zenkevich, Moeder, et al., 200430. m/0.25 mm/0.25 «mu»m, Helium, 50. C @ 3. min, 3. K/min, 280. C @ 20. min
CapillaryUltra-11294.Okumura, 199125. m/0.32 mm/0.25 «mu»m, He, 3. K/min; Tstart: 80. C; Tend: 260. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone1326.Yu and Zazhi, 2005Program: not specified
CapillaryCP Sil 21348.Fuhrer, Deissler, et al., 199755. m/0.25 mm/0.25 «mu»m, N2; Program: 40C(3min) => 20C/min => 80C => 2C/min => 240C(45min)
CapillaryPolydimethyl siloxanes1317.Zenkevich and Chupalov, 1996Program: not specified
CapillaryPTE-51357.Nakano, Fujimori, et al., 199225. m/0.20 mm/0.33 «mu»m; Program: 50 0C (2 min) 30 0C/min -> 200 0C 8 0C/min -> 280 0C (10 min)
CapillaryUltra-21369.Nakano, Fujimori, et al., 199225. m/0.20 mm/0.33 «mu»m; Program: 50 0C (2 min) 30 0C/min -> 200 0C 8 0C/min -> 280 0C (10 min)

Lee's RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryHP5-MS228.Vrana, Paschke, et al., 200530. m/0.25 mm/0.25 «mu»m, Helium, 50. C @ 5. min, 5. K/min, 280. C @ 10. min
CapillaryDB-5221.3Viau, Studak, et al., 1984Helium, 4. K/min; Column length: 30. m; Column diameter: 0.32 mm; Tstart: 90. C; Tend: 250. C

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes

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

Platonov and Simulin, 1985
Platonov, V.A.; Simulin, Yu.N., Determination of the standard enthalpies of formation of polychlorobenzenes. III. The standard enthalpies of formation of mono-1,2,4- and 1,3,5-tri-, and 1,2,3,4- and 1,2,3,5-tetrachlorobenzenes, Russ. J. Phys. Chem. (Engl. Transl.), 1985, 59, 179-181. [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]

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]

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

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]

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]

Ruscic, Klasinc, et al., 1981
Ruscic, B.; Klasinc, L.; Wolf, A.; Knop, J.V., Photoelectron spectra of and Ab initio calculations on chlorobenzenes. 2. Trichlorobenzenes, tetrachlorobenzenes, and pentachlorobenzene, J. Phys. Chem., 1981, 85, 1490. [all data]

Streets and Ceasar, 1973
Streets, D.G.; Ceasar, G.P., Inductive mesomeric effects on the «pi» orbitals of halobenzenes, Mol. Phys., 1973, 26, 1037. [all data]

Santiuste, Harangi, et al., 2003
Santiuste, J.M.; Harangi, J.; Takács, J.M., Mosaic increments for predicting the gas chromatographic retention data of the chlorobenzenes, J. Chromatogr. A, 2003, 1002, 1-2, 155-168, https://doi.org/10.1016/S0021-9673(03)00736-2 . [all data]

Santiuste J.M. and Takacs J.M., 2003
Santiuste J.M.; Takacs J.M., Relationships between retention data of benzene and chlorobenzenes with their physico-chemical properties and topological indices, Chromatographia, 2003, 58, 87-96. [all data]

Vezzani, Bertocchi, et al., 1998
Vezzani, S.; Bertocchi, A.; Moretti, P.; Castello, G., Prediction of the gas chromatographic retention values of chlorobenzenes on different station phases by using structure-retention correlations, J. Chromatogr. A, 1998, 803, 1-2, 211-218, https://doi.org/10.1016/S0021-9673(97)01281-8 . [all data]

Gerbino, Garbarino, et al., 1996
Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 1996, 86, 63-75. [all data]

Evans and Haken, 1989
Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 1989, 468, 373-382, https://doi.org/10.1016/S0021-9673(00)96332-5 . [all data]

Tarjan, Nyiredy, et al., 1989
Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 1989, 472, 1-92, https://doi.org/10.1016/S0021-9673(00)94099-8 . [all data]

Haken and Korhonene, 1983
Haken, J.K.; Korhonene, I.O.O., Retention increments of isomeric chlorobenzenes, J. Chromatogr., 1983, 265, 323-327, https://doi.org/10.1016/S0021-9673(01)96727-5 . [all data]

Pérez-Parajón, Santiuste, et al., 2004
Pérez-Parajón, J.M.; Santiuste, J.M.; Takács, J.M., Sensitivity of the methylbenzenes and chlorobenzenes retention index to column temperature, stationary phase polarity, and number and chemical nature of substituents, J. Chromatogr. A, 2004, 1048, 2, 223-232, https://doi.org/10.1016/j.chroma.2004.07.028 . [all data]

Gerbino and Castello, 1995
Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 1995, 699, 1-2, 161-171, https://doi.org/10.1016/0021-9673(95)00024-H . [all data]

Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8 . [all data]

Zenkevich, Moeder, et al., 2004
Zenkevich, I.G.; Moeder, M.; Koeller, G.; Schrader, S., Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase, J. Chromatogr. A, 2004, 1025, 2, 227-236, https://doi.org/10.1016/j.chroma.2003.10.106 . [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [all data]

Yu and Zazhi, 2005
Yu, H.; Zazhi, J., Relationship between chromatogram retention index and toxicity of chlorinated phenols and chlorinated benzenes to Guppy, J. Enviropn. Health (Chinese), 2005, 22, 6, 441-444. [all data]

Fuhrer, Deissler, et al., 1997
Fuhrer, U.; Deissler, A.; Schreitmuller, J.; Ballschmiter, K., Analysis of Halogenated Methoxybenzenes and Hexachlorobenzene (HCB) in the Picogram m-3 Range in Marine Air, Chromatographia, 1997, 45, 1, 414-427, https://doi.org/10.1007/BF02505594 . [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Nakano, Fujimori, et al., 1992
Nakano, T.; Fujimori, K.; Takaishi, Y.; Okuno, T., GC/MS-SIM analysis of polychlorobenzenes, polychlorophenols and polychloronaphthalenes, Report of the Environmental Science Institute of Hyogo Prefecture, 1992, 24, 30-37. [all data]

Vrana, Paschke, et al., 2005
Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 2005, 7, 5, 500-508, https://doi.org/10.1039/b411645c . [all data]

Viau, Studak, et al., 1984
Viau, A.C.; Studak, S.M.; Karasek, F.W., Comparative analysis of hazardous compounds on flu-ash from municipal waste incineration by gas chromatography / mass spectrometry, Can. J. Chem., 1984, 62, 11, 2140-2145, https://doi.org/10.1139/v84-366 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References