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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 Please do not cite the old paper anymore.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 ConstantsOrganic species with chlorine (Cl)Chlorocarbons with nitrogen (C, H, O, N, Cl) → atrazine

FORMULA:C8H14ClN5
CAS RN:1912-24-9
STRUCTURE
(FROM NIST):
InChIKey:MXWJVTOOROXGIU-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.9×103 Muir et al. (2004) L 369)
3.5×103 Mackay et al. (2006d) V
1.0×103 Siebers et al. (1994) V
3.3×103 Riederer (1990) V
3.4×103 Suntio et al. (1988) V 12)
2.0×103 Glotfelty et al. (1987) V
3.4×101 Barcelo and Hennion (1997) X 569)
8.3×106 Delgado and Alderete (2003) C
4.3×103 Delgado and Alderete (2003) C
7.2×101 Goodarzi et al. (2010) Q 570)
7.2×102 Hilal et al. (2008) Q
5.1×103 Abraham et al. (2007) Q
2.8×104 Delgado and Alderete (2003) Q
4.0×105 Delgado and Alderete (2003) Q

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. A., Enomoto, K., Clarke, E. D., Rosés, M., Ràfols, C., & Fuguet, E.: Henry’s law constants or air to water partition coefficients for 1,3,5-triazines by an LFER method, J. Environ. Monit., 9, 234–239, doi:10.1039/B617181H (2007).
  • Barcelo, D. & Hennion, M. C.: Trace Determination of Pesticides and Their Degradation Products in Water, Elsevier Science, Amsterdam, ISBN 9780444818423 (1997).
  • Delgado, E. J. & Alderete, J. B.: Prediction of Henry’s law constants of triazine derived herbicides from quantum chemical continuum solvation models, J. Chem. Inf. Comput. Sci., 43, 1226–1230, doi:10.1021/CI0256485 (2003).
  • Glotfelty, D. E., Seiber, J. N., & Liljedahl, A.: Pesticides in fog, Nature, 325, 602–605, doi:10.1038/325602A0 (1987).
  • Goodarzi, M., Ortiz, E. V., Coelho, L. D. S., & Duchowicz, P. R.: Linear and non-linear relationships mapping the Henry’s law parameters of organic pesticides, Atmos. Environ., 44, 3179–3186, doi:10.1016/J.ATMOSENV.2010.05.025 (2010).
  • 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).
  • Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Nitrogen and Sulfur Containing Compounds and Pesticides, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006d).
  • Muir, D. C. G., Teixeira, C., & Wania, F.: Empirical and modeling evidence of regional atmospheric transport of current-use pesticides, Environ. Toxicol. Chem., 23, 2421–2432, doi:10.1897/03-457 (2004).
  • 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).
  • Siebers, J., Gottschild, D., & Nolting, H.-G.: Pesticides in precipitation in northern Germany, Chemosphere, 28, 1559–1570, doi:10.1016/0045-6535(94)90249-6 (1994).
  • Suntio, L. R., Shiu, W. Y., Mackay, D., Seiber, J. N., & 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).

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

12) Value at T = 293 K.
369) Final adjusted value.
569) Value given here as quoted by Goodarzi et al. (2010).
570) Goodarzi et al. (2010) compared several QSPR methods and found that the Levenberg-Marquardt algorithm with Bayesian regularization produces the best results. Values obtained with other methods can be found in their supplement.

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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