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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

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 ConstantsOrganic species with chlorine (Cl)Chlorocarbons (C, H, Cl) → hexachlorobenzene

FORMULA:C6Cl6
CAS RN:118-74-1
STRUCTURE
(FROM NIST):
InChIKey:CKAPSXZOOQJIBF-UHFFFAOYSA-N

Hcp d ln Hcp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
1.9×10−2 6000 Shen and Wania 2005 L 143)
1.5×10−2 6400 Shen and Wania 2005 L 144)
3.3×10−2 McPhedran et al. 2013 M
7.6×10−3 Lee et al. 2012 M
3.0×10−2 6900 Jantunen and Bidleman 2006 M
4.2×10−2 Altschuh et al. 1999 M
3.8×10−5 570 Hansen et al. 1993 M 105)
2.0×10−2 5700 ten Hulscher et al. 1992 M
2.6 Hellmann 1987 M 31)
2.1×10−2 Oliver 1985 M
1.4×10−2 Atlas et al. 1983 M 126)
7.5×10−3 Atlas et al. 1982 M 253)
5.8×10−3 Warner et al. 1980 M
7.6×10−3 Mackay et al. 2006b V
7.6×10−3 Shiu and Mackay 1997 V
7.7×10−3 Lide and Frederikse 1995 V
7.6×10−3 Mackay et al. 1992a V
7.1×10−3 Ballschmiter and Wittlinger 1991 V
1.1×10−2 Calamari et al. 1991 V 9)
1.4×10−1 Riederer 1990 V
2.5×10−2 McLachlan et al. 1990 V 147)
1.4×10−1 Suntio et al. 1988 V 9)
7.2×10−3 Bobra et al. 1985 V
1.6×10−2 Yoshida et al. 1983 V
2.0×10−1 Mackay and Shiu 1981 V
3.0×10−3 3700 Paasivirta et al. 1999 T
5.8×10−3 1600 Goldstein 1982 X 116)
1.0×10−2 Hilal et al. 2008 C
1.5×10−2 Suntio et al. 1988 C 9)
5.8×10−3 Ryan et al. 1988 C
5.8×10−3 Shen 1982 C
1.1×10−2 Zhang et al. 2010 Q 107) 108)
6.1×10−3 Zhang et al. 2010 Q 107) 109)
1.6×10−2 Zhang et al. 2010 Q 107) 110)
1.0×10−2 Zhang et al. 2010 Q 107) 111)
2.0×10−2 Hilal et al. 2008 Q
6400 Kühne et al. 2005 Q
6.5×10−3 Delgado and Alderete 2002 Q
1.6×10−2 Myrdal and Yalkowsky 1994 Q
8.6×10−3 Nirmalakhandan and Speece 1988a Q
7200 Kühne et al. 2005 ?
2.4×10−5 Yaws and Yang 1992 ? 92)

References

  • Altschuh, J., Brüggemann, R., Santl, H., Eichinger, G., and Piringer, O. G.: Henry's law constants for a diverse set of organic chemicals: Experimental determination and comparison of estimation methods, Chemosphere, 39, 1871-1887, doi:10.1016/S0045-6535(99)00082-X, 1999.
  • Atlas, E., Foster, R., and Giam, C. S.: Air-sea exchange of high-molecular weight organic pollutants: laboratory studies, Environ. Sci. Technol., 16, 283-286, doi:10.1021/ES00099A010, 1982.
  • Atlas, E., Velasco, A., Sullivan, K., and Giam, C. S.: A radiotracer study of air-water exchange of synthetic organic compounds, Chemosphere, 12, 1251-1258, doi:10.1016/0045-6535(83)90130-3, 1983.
  • Ballschmiter, K. and Wittlinger, R.: Interhemisphere exchange of hexachlorocyclohexanes, hexachlorobenzene, polychlorobiphenyls, and 1,1,1-trichloro-2,2-bis(p-chlorophenyl)ethane in the lower troposphere, Environ. Sci. Technol., 25, 1103-1111, doi:10.1021/ES00018A014, 1991.
  • 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.
  • Calamari, D., Bacci, E., Focardi, S., Gaggi, C., Morosini, M., and Vighi, M.: Role of plant biomass in the global environmental partitioning of chlorinated hydrocarbons, Environ. Sci. Technol., 25, 1489-1495, doi:10.1021/ES00020A020, 1991.
  • 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.
  • Goldstein, D. J.: Air and steam stripping of toxic pollutants, Appendix 3: Henry's law constants, Tech. Rep. EPA-68-03-002, Industrial Environmental Research Laboratory, Cincinnati, OH, USA, 1982.
  • Hansen, K. C., Zhou, Z., Yaws, C. L., and Aminabhavi, T. M.: Determination of Henry's law constants of organics in dilute aqueous solutions, J. Chem. Eng. Data, 38, 546-550, doi:10.1021/JE00012A017, 1993.
  • 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.
  • Jantunen, L. M. and Bidleman, T. F.: Henry's law constants for hexachlorobenzene, p,p'-DDE and components of technical chlordane and estimates of gas exchange for Lake Ontario, Chemosphere, 62, 1689-1696, doi:10.1016/J.CHEMOSPHERE.2005.06.035, 2006.
  • 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.
  • 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.
  • McLachlan, M., Mackay, D., and Jones, P. H.: A conceptual model of organic chemical volatilization at waterfalls, Environ. Sci. Technol., 24, 252-257, doi:10.1021/ES00072A015, 1990.
  • 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.
  • Nirmalakhandan, N. N. and Speece, R. E.: QSAR model for predicting Henry's constant, Environ. Sci. Technol., 22, 1349-1357, doi:10.1021/ES00176A016, 1988a.
  • 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.
  • Paasivirta, J., Sinkkonen, S., Mikkelson, P., Rantio, T., and Wania, F.: Estimation of vapor pressures, solubilities and Henry's law constants of selected persistent organic pollutants as functions of temperature, Chemosphere, 39, 811-832, doi:10.1016/S0045-6535(99)00016-8, 1999.
  • Riederer, M.: Estimating partitioning and transport of organic chemicals in the foliage/atmosphere system: discussion of a fugacity-based model, Environ. Sci. Technol., 24, 829-837, doi:10.1021/ES00076A006, 1990.
  • Ryan, J. A., Bell, R. M., Davidson, J. M., and O'Connor, G. A.: Plant uptake of non-ionic organic chemicals from soils, Chemosphere, 17, 2299-2323, doi:10.1016/0045-6535(88)90142-7, 1988.
  • Shen, T. T.: Estimation of organic compound emissions from waste lagoons, J. Air Pollut. Control Assoc., 32, 79-82, doi:10.1080/00022470.1982.10465374, 1982.
  • 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.
  • Suntio, L. R., Shiu, W. Y., Mackay, D., Seiber, J. N., and Glotfelty, D.: Critical review of Henry's law constants for pesticides, Rev. Environ. Contam. Toxicol., 103, 1-59, doi:10.1007/978-1-4612-3850-8_1, 1988.
  • 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.
  • Warner, H. P., Cohen, J. M., and Ireland, J. C.: Determination of Henry's law constants of selected priority pollutants, Tech. rep., U.S. EPA, Municipal Environmental Research Laboratory, Wastewater Research Division, Cincinnati, Ohio, 45268, USA, 1980.
  • Yaws, C. L. and Yang, H.-C.: Henry's law constant for compound in water, in: Thermodynamic and Physical Property Data, edited by Yaws, C. L., pp. 181-206, Gulf Publishing Company, Houston, TX, 1992.
  • Yoshida, K., Shigeoka, T., and Yamauchi, F.: Non-steady state equilibrium model for the preliminary prediction of the fate of chemicals in the environment, Ecotoxicol. Environ. Saf., 7, 179-190, doi:10.1016/0147-6513(83)90064-7, 1983.
  • 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

9) Value at T = 293 K.
31) Value at T = 295 K.
92) Yaws and Yang (1992) give several references for the Henry's law constants but don't assign them to specific species.
105) The same data were also published in Hansen et al. (1995).
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.
116) Value given here as quoted by Staudinger and Roberts (1996).
126) Value at T = 296 K.
143) Literature-derived value.
144) Final adjusted value.
147) Value at T = 283 K.
253) As explained by Miller and Stuart (2003), the measurements were performed at 296 K.

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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