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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 oxygen (O)Ethers (ROR) → methoxybenzene

FORMULA:C6H5OCH3
TRIVIAL NAME: anisole
CAS RN:100-66-3
STRUCTURE
(FROM NIST):
InChIKey:RDOXTESZEPMUJZ-UHFFFAOYSA-N

Hcp d ln Hcp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
2.9×10−2 4200 Brockbank et al. 2013 M
2.6×10−2 4800 Dewulf et al. 1999 M
3.2×10−2 Li and Carr 1993 M
3.1×10−2 Mackay et al. 2006c V
4.0×10−2 Mackay et al. 1993 V
2.3×10−3 Hine and Mookerjee 1975 V
2.3×10−3 Hine and Weimar 1965 R
6.9×10−2 Schüürmann 2000 C 7)
2.3×10−3 HSDB 2015 Q 38)
9.0×10−3 Hilal et al. 2008 Q
4500 Kühne et al. 2005 Q
1.2×10−2 Nirmalakhandan et al. 1997 Q
4300 Kühne et al. 2005 ?
2.5×10−2 Abraham et al. 1990 ?

References

  • Abraham, M. H., Whiting, G. S., Fuchs, R., and Chambers, E. J.: Thermodynamics of solute transfer from water to hexadecane, J. Chem. Soc. Perkin Trans. 2, pp. 291-300, doi:10.1039/P29900000291, 1990.
  • Brockbank, S. A., Russon, J. L., Giles, N. F., Rowley, R. L., and Wilding, W. V.: Infinite dilution activity coefficients and Henry's law constants of compounds in water using the inert gas stripping method, Fluid Phase Equilib., 348, 45-51, doi:10.1016/J.FLUID.2013.03.023, 2013.
  • 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.
  • 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.
  • Hine, J. and Mookerjee, P. K.: The intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions, J. Org. Chem., 40, 292-298, doi:10.1021/JO00891A006, 1975.
  • Hine, J. and Weimar, Jr., R. D.: Carbon basicity, J. Am. Chem. Soc., 87, 3387-3396, doi:10.1021/JA01093A018, 1965.
  • HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), http://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm, 2015.
  • 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.
  • Li, J. and Carr, P. W.: Measurement of water-hexadecane partition coefficients by headspace gas chromatography and calculation of limiting activity coefficients in water, Anal. Chem., 65, 1443-1450, doi:10.1021/AC00058A023, 1993.
  • Mackay, D., Shiu, W. Y., and Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Volatile Organic Chemicals , Lewis Publishers, Boca Raton, 1993.
  • Mackay, D., Shiu, W. Y., Ma, K. C., and Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Oxygen Containing Compounds , CRC/Taylor & Francis Group, 2006c.
  • 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.
  • Schüürmann, G.: Prediction of Henry's law constant of benzene derivatives using quantum chemical continuum-solvation models, J. Comput. Chem., 21, 17-34, doi:10.1002/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5, 2000.

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

7) Several references are given in the list of Henry's law constants but not assigned to specific species.
38) Calculated based on the method by Meylan and Howard (1991).

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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