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Henry's Law Constants

www.henrys-law.org

Rolf Sander

Atmospheric Chemistry Division

Max-Planck Institute for Chemistry
Mainz, Germany


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Henry's Law Constants

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References

Errata

Contact, Impressum, Acknowledgements


When referring to the compilation of Henry's Law Constants, please cite this publication:

R. Sander: Compilation of Henry's law constants (version 4.0) for water as solvent, Atmos. Chem. Phys., 15, 4399-4981 (2015), doi:10.5194/acp-15-4399-2015


Henry's Law ConstantsOrganic species with chlorine (Cl)Chlorocarbons (C, H, Cl) → 1,3,5-trichlorobenzene

FORMULA:C6H3Cl3
CAS RN:108-70-3
STRUCTURE
(FROM NIST):
InChIKey:XKEFYDZQGKAQCN-UHFFFAOYSA-N

Hcp d ln Hcp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
1.8×10−3 4100 Dewulf et al. 1999 M 260)
5.2×10−3 ten Hulscher et al. 1992 M 9)
3.5×10−2 Hellmann 1987 M 31)
5.2×10−3 Oliver 1985 M
Mackay et al. 2006b V 256)
1.4×10−3 Fogg and Sangster 2003 V
8.5×10−4 Fogg and Sangster 2003 V
9.1×10−4 Shiu and Mackay 1997 V
1.0×10−2 Lide and Frederikse 1995 V
1.5×10−3 Abraham et al. 1994a V
9.1×10−4 Mackay et al. 1992a V
9.1×10−4 Bobra et al. 1985 V
6.2×10−3 Mackay and Shiu 1981 V
4.6×10−3 Hilal et al. 2008 Q
4200 Kühne et al. 2005 Q
4.6×10−3 Delgado and Alderete 2002 Q
1.6×10−2 Nirmalakhandan et al. 1997 Q
3.5×10−3 Myrdal and Yalkowsky 1994 Q
4.5×10−3 Meylan and Howard 1991 Q
4400 Kühne et al. 2005 ?

References

  • Abraham, M. H., Andonian-Haftvan, J., Whiting, G. S., Leo, A., and Taft, R. S.: Hydrogen bonding. Part 34. The factors that influence the solubility of gases and vapours in water at 298 K, and a new method for its determination, J. Chem. Soc. Perkin Trans. 2, pp. 1777-1791, doi:10.1039/P29940001777, 1994a.
  • Bobra, A., Shiu, W. Y., and Mackay, D.: Quantitative structure-activity relationships for the acute toxicity of chlorobenzenes to daphnia magna, Environ. Toxicol. Chem., 4, 297-305, doi:10.1002/ETC.5620040305, 1985.
  • Delgado, E. J. and Alderete, J.: On the calculation of Henry's law constants of chlorinated benzenes in water from semiempirical quantum chemical methods, J. Chem. Inf. Comput. Sci., 42, 559-563, doi:10.1021/CI0101206, 2002.
  • Dewulf, J., van Langenhove, H., and Everaert, P.: Determination of Henry's law coefficients by combination of the equilibrium partitioning in closed systems and solid-phase microextraction techniques, J. Chromatogr. A, 830, 353-363, doi:10.1016/S0021-9673(98)00877-2, 1999.
  • Fogg, P. and Sangster, J.: Chemicals in the Atmosphere: Solubility, Sources and Reactivity, John Wiley & Sons, Inc., 2003.
  • Hellmann, H.: Model tests on volatilization of organic trace substances in surfaces waters, Fresenius J. Anal. Chem., 328, 475-479, doi:10.1007/BF00475967, 1987.
  • Hilal, S. H., Ayyampalayam, S. N., and Carreira, L. A.: Air-liquid partition coefficient for a diverse set of organic compounds: Henry's law constant in water and hexadecane, Environ. Sci. Technol., 42, 9231-9236, doi:10.1021/ES8005783, 2008.
  • Kühne, R., Ebert, R.-U., and Schüürmann, G.: Prediction of the temperature dependency of Henry's law constant from chemical structure, Environ. Sci. Technol., 39, 6705-6711, doi:10.1021/ES050527H, 2005.
  • Lide, D. R. and Frederikse, H. P. R., eds.: CRC Handbook of Chemistry and Physics, 76th Edition, CRC Press, Inc., Boca Raton, FL, 1995.
  • Mackay, D. and Shiu, W. Y.: A critical review of Henry's law constants for chemicals of environmental interest, J. Phys. Chem. Ref. Data, 10, 1175-1199, doi:10.1063/1.555654, 1981.
  • Mackay, D., Shiu, W. Y., and Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. I of Monoaromatic Hydrocarbons, Chlorobenzenes, and PCBs , Lewis Publishers, Boca Raton, 1992a.
  • Mackay, D., Shiu, W. Y., Ma, K. C., and Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. II of Halogenated Hydrocarbons , CRC/Taylor & Francis Group, 2006b.
  • Meylan, W. M. and Howard, P. H.: Bond contribution method for estimating Henry's law constants, Environ. Toxicol. Chem., 10, 1283-1293, doi:10.1002/ETC.5620101007, 1991.
  • Myrdal, P. and Yalkowsky, S. H.: A simple scheme for calculating aqueous solubility, vapor pressure and Henry's law constant: application to the chlorobenzenes, SAR QSAR Environ. Res., 2, 17-28, doi:10.1080/10629369408028837, 1994.
  • Nirmalakhandan, N., Brennan, R. A., and Speece, R. E.: Predicting Henry's law constant and the effect of temperature on Henry's law constant, Wat. Res., 31, 1471-1481, doi:10.1016/S0043-1354(96)00395-8, 1997.
  • Oliver, B. G.: Desorption of chlorinated hydrocarbons from spiked and anthropogenically contaminated sediments, Chemosphere, 14, 1087-1106, doi:10.1016/0045-6535(85)90029-3, 1985.
  • Shiu, W.-Y. and Mackay, D.: Henry's law constants of selected aromatic hydrocarbons, alcohols, and ketones, J. Chem. Eng. Data, 42, 27-30, doi:10.1021/JE960218U, 1997.
  • ten Hulscher, T. E. M., van der Velde, L. E., and Bruggeman, W. A.: Temperature dependence of Henry's law constants for selected chlorobenzenes, polychlorinated biphenyls and polycyclic aromatic hydrocarbons, Environ. Toxicol. Chem., 11, 1595-1603, doi:10.1897/1552-8618(1992)11[1595:TDOHLC]2.0.CO;2, 1992.

Type

Table entries are sorted according to reliability of the data, listing the most reliable type first: L) literature review, M) measured, V) VP/AS = vapor pressure/aqueous solubility, R) recalculation, T) thermodynamical calculation, X) original paper not available, C) citation, Q) QSPR, E) estimate, ?) unknown, W) wrong. See Section 3.1 of Sander (2015) for further details.

Notes

9) Value at T = 293 K.
31) Value at T = 295 K.
256) Mackay et al. (2006b) list a vapor pressure p, a solubility c, and a Henry's law constant calculated as p/c. However, the data are internally inconsistent and deviate by more than 10 %.
260) The data listed in Tabs. 2 and 3 of Dewulf et al. (1999) are inconsistent, with 7 % difference.

The numbers of the notes are the same as in Sander (2015). References cited in the notes can be found here.

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