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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 5.0.0) for water as solvent, Atmos. Chem. Phys., 23, 10901-12440 (2023), doi:10.5194/acp-23-10901-2023

The publication from 2023 replaces that from 2015, which is now obsolete. Please do not cite the old paper anymore.

Henry's Law Constants → Organic species with chlorine (Cl) → Oxygenated chlorocarbons (C, H, O, Cl) → 2-hydroxychlorobenzene

FORMULA:C6H5ClO
TRIVIAL NAME: o-chlorophenol
CAS RN:95-57-8
STRUCTURE
(FROM NIST):
InChIKey:ISPYQTSUDJAMAB-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.5 Sheikheldin et al. (2001) M 12)
3.6 5700 Tabai et al. (1997) M 11)
1.5 Mackay et al. (2006c) V
1.2 Fogg and Sangster (2003) V 731)
1.8×101 Lide and Frederikse (1995) V
1.5 Mackay et al. (1995) V
1.5 Shiu et al. (1994) V
8.8×10−1 Abraham et al. (1994a) R
1.2 Goldstein (1982) X 448)
1.2 4600 Goldstein (1982) X 299)
1.8×101 Howard (1989) X 420)
2.1 Ryan et al. (1988) C
2.2 Keshavarz et al. (2022) Q
8.2 Duchowicz et al. (2020) Q 300)
4.2 Hilal et al. (2008) Q
4.6 Modarresi et al. (2007) Q 68)
6200 Kühne et al. (2005) Q
9.2×10−1 Yaffe et al. (2003) Q 249) 250)
1.8×102 Nirmalakhandan et al. (1997) Q
8.8×10−1 Duchowicz et al. (2020) ? 21) 186)
8.8×10−1 HSDB (2015) ? 421)
5600 Kühne et al. (2005) ?
2.6×10−1 Yaws (1999) ? 21)
1.0 Chiou et al. (1980) ? 80)

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., Andonian-Haftvan, J., Whiting, G. S., Leo, A., & 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).
  • Chiou, C. T., Freed, V. H., Peters, L. J., & Kohnert, R. L.: Evaporation of solutes from water, Environ. Int., 3, 231–236, doi:10.1016/0160-4120(80)90123-3 (1980).
  • Duchowicz, P. R., Aranda, J. F., Bacelo, D. E., & Fioressi, S. E.: QSPR study of the Henry’s law constant for heterogeneous compounds, Chem. Eng. Res. Des., 154, 115–121, doi:10.1016/J.CHERD.2019.12.009 (2020).
  • Fogg, P. & Sangster, J.: Chemicals in the Atmosphere: Solubility, Sources and Reactivity, John Wiley & Sons, Inc., ISBN 978-0-471-98651-5 (2003).
  • 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).
  • 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).
  • Howard, P. H.: Handbook of Environmental fate and exposure data for organic chemicals. Vol. I: Large production and priority pollutants, Lewis Publishers Inc. Chelsea, Michigan, ISBN 0873711513 (1989).
  • HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), URL https://www.nlm.nih.gov/toxnet/Accessing_HSDB_Content_from_PubChem.html (2015).
  • Keshavarz, M. H., Rezaei, M., & Hosseini, S. H.: A simple approach for prediction of Henry’s law constant of pesticides, solvents, aromatic hydrocarbons, and persistent pollutants without using complex computer codes and descriptors, Process Saf. Environ. Prot., 162, 867–877, doi:10.1016/J.PSEP.2022.04.045 (2022).
  • 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).
  • Lide, D. R. & Frederikse, H. P. R.: CRC Handbook of Chemistry and Physics, 76th Edition, CRC Press, Inc., Boca Raton, FL, ISBN 0849304768 (1995).
  • Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Oxygen, Nitrogen, and Sulfur Containing Compounds, Lewis Publishers, Boca Raton, ISBN 1566700353 (1995).
  • 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, doi:10.1201/9781420044393 (2006c).
  • Modarresi, H., Modarress, H., & Dearden, J. C.: QSPR model of Henry’s law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach, Chemosphere, 66, 2067–2076, doi:10.1016/J.CHEMOSPHERE.2006.09.049 (2007).
  • 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).
  • Ryan, J. A., Bell, R. M., Davidson, J. M., & 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).
  • Sheikheldin, S. Y., Cardwell, T. J., Cattrall, R. W., Luque de Castro, M. D., & Kolev, S. D.: Determination of Henry’s law constants of phenols by pervaporation-flow injection analysis, Environ. Sci. Technol., 35, 178–181, doi:10.1021/ES001406E (2001).
  • Shiu, W.-Y., Ma, K.-C., Varhaníčková, D., & Mackay, D.: Chlorophenols and alkylphenols: A review and correlation of environmentally relevant properties and fate in an evaluative environment, Chemosphere, 29, 1155–1224, doi:10.1016/0045-6535(94)90252-6 (1994).
  • Tabai, S., Rogalski, M., Solimando, R., & Malanowski, S. K.: Activity coefficients of chlorophenols in water at infinite dilution, J. Chem. Eng. Data, 42, 1147–1150, doi:10.1021/JE960336H (1997).
  • Yaffe, D., Cohen, Y., Espinosa, G., Arenas, A., & Giralt, F.: A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry’s law constant of organic compounds, J. Chem. Inf. Comput. Sci., 43, 85–112, doi:10.1021/CI025561J (2003).
  • Yaws, C. L.: Chemical Properties Handbook, McGraw-Hill, Inc., ISBN 0070734011 (1999).

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 (2023) for further details.

Notes

11) Measured at high temperature and extrapolated to T⊖ = 298.15 K.
12) Value at T = 293 K.
21) Several references are given in the list of Henry's law constants but not assigned to specific species.
68) Modarresi et al. (2007) use different descriptors for their calculations. They conclude that a genetic algorithm/radial basis function network (GA/RBFN) is the best QSPR model. Only these results are shown here.
80) Value at T = 297 K.
186) Experimental value, extracted from HENRYWIN.
249) Yaffe et al. (2003) present QSPR results calculated with the fuzzy ARTMAP (FAM) and with the back-propagation (BK-Pr) method. They conclude that FAM is better. Only the FAM results are shown here.
250) Value from the training set.
299) Value given here as quoted by Staudinger and Roberts (1996).
300) Value from the test set for true external validation.
420) Value given here as quoted by Shiu et al. (1994).
421) HSDB (2015) refers to Abraham et al. (1994b) as the source, but this value cannot be found there. Maybe the value is taken from Abraham et al. (1990).
448) Value given here as quoted by Hilal et al. (2008).
731) Erratum for page 350 of Fogg and Sangster (2003): the equation describing the recommended temperature-dependent data appears to be incorrect and is not used here.

The numbers of the notes are the same as in Sander (2023). References cited in the notes can be found here.

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