MPG

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

Notes

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 Constants → Organic species with chlorine (Cl) → Chlorocarbons (C, H, Cl) → pentachlorobenzene

FORMULA:C6HCl5
CAS RN:608-93-5
STRUCTURE
(FROM NIST):
InChIKey:CEOCDNVZRAIOQZ-UHFFFAOYSA-N

Hcp d ln Hcp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
1.4×10−2 5200 Shen and Wania 2005 L 143)
1.4×10−2 5600 Shen and Wania 2005 L 144)
3.0×10−2 McPhedran et al. 2013 M
5.6×10−3 Lee et al. 2012 M
1.4×10−2 5200 ten Hulscher et al. 1992 M
2.0×10−1 Hellmann 1987 M 31)
1.4×10−2 Oliver 1985 M
1.2×10−2 Mackay et al. 2006b V
3.5×10−2 Fogg and Sangster 2003 V
2.4×10−2 Fogg and Sangster 2003 V
1.2×10−2 Shiu and Mackay 1997 V
1.2×10−2 Mackay et al. 1992a V
1.2×10−2 Bobra et al. 1985 V
1.0×10−3 Mackay and Shiu 1981 V
8.2×10−3 Zhang et al. 2010 Q 107) 108)
6.9×10−3 Zhang et al. 2010 Q 107) 109)
1.8×10−2 Zhang et al. 2010 Q 107) 110)
7.0×10−3 Zhang et al. 2010 Q 107) 111)
7.2×10−3 Hilal et al. 2008 Q
5700 Kühne et al. 2005 Q
7.9×10−3 Delgado and Alderete 2002 Q
9.4×10−3 Myrdal and Yalkowsky 1994 Q
5100 Kühne et al. 2005 ?

References

  • 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.
  • 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.
  • Lee, H., Kim, H.-J., and Kwon, J.-H.: Determination of Henry's law constant using diffusion in air and water boundary layers, J. Chem. Eng. Data, 57, 3296-3302, doi:10.1021/JE300954S, 2012.
  • 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.
  • McPhedran, K. N., Seth, R., and Drouillard, K. G.: Evaluation of the gas stripping technique for calculation of Henry's law constants using the initial slope method for 1,2,4,5-tetrachlorobenzene, pentachlorobenzene, and hexachlorobenzene, Chemosphere, 91, 1648-1652, doi:10.1016/J.CHEMOSPHERE.2012.12.017, 2013.
  • 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.
  • 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.
  • Shen, L. and Wania, F.: Compilation, evaluation, and selection of physical-chemical property data for organochlorine pesticides, J. Chem. Eng. Data, 50, 742-768, doi:10.1021/JE049693F, 2005.
  • 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.
  • Zhang, X., Brown, T. N., Wania, F., Heimstad, E. S., and Goss, K.-U.: Assessment of chemical screening outcomes based on different partitioning property estimation methods, Environ. Int., 36, 514-520, doi:10.1016/J.ENVINT.2010.03.010, 2010.

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

31) Value at T = 295 K.
107) Data taken from the supplement.
108) Calculated using the EPI Suite (v4.0) method.
109) Calculated using the SPARC (v4.2) method.
110) Calculated using the COSMOtherm (v2.1) method.
111) Calculated using the ABSOLV (ADMEBoxes v4.1) method.
143) Literature-derived value.
144) Final adjusted value.

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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