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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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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

A new version is currently under peer review:

R. Sander: Compilation of Henry's law constants (version 5.0.0-rc.0) for water as solvent, doi:10.5194/egusphere-2023-1584

The database on this web page will be updated to version 5.0.0 when the peer review of the manuscript is completed.

Henry's Law Constants → Organic species with oxygen (O) → Ethers (ROR) → methoxybenzene

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

Hscp d ln Hs cp / d (1/T) References 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) ?

Data

The first column contains Henry's law solubility constant Hscp at the reference temperature of 298.15 K.
The second column contains the temperature dependence d ln Hs cp / d (1/T), also at the reference temperature.

References

  • Abraham, M. H., Whiting, G. S., Fuchs, R., & 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., & 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., & 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., & 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. & 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. & 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), URL http://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm (2015).
  • Kühne, R., Ebert, R.-U., & 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. & 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., & 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., & 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., & 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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