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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 Please do not cite the old paper anymore.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) → alachlor

FORMULA:C14H20ClNO2
CAS RN:15972-60-8
STRUCTURE
(FROM NIST):
InChIKey:XCSGPAVHZFQHGE-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
6.7×102 Muir et al. (2004) L 369)
9.9×102 Muir et al. (2004) L 368)
7.4 Chao et al. (2017) M
1.4×102 9200 Gautier et al. (2003) M
9.0×102 Fendinger et al. (1989) M 73)
1.2×103 Fendinger and Glotfelty (1988) M 73)
4.5×102 Mackay et al. (2006d) V
1.6×102 Suntio et al. (1988) V 12)
3.1×102 Glotfelty et al. (1987) V
1.6 Barcelo and Hennion (1997) X 569)
3.6×10−2 Goodarzi et al. (2010) Q 570) 571)
3.1×103 Hilal et al. (2008) Q
4.5×101 Modarresi et al. (2007) Q 68)
11000 Kühne et al. (2005) Q
8.2×104 Meylan and Howard (1991) Q
9300 Kühne et al. (2005) ?
3.1×102 Chesters et al. (1989) ?

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

  • Barcelo, D. & Hennion, M. C.: Trace Determination of Pesticides and Their Degradation Products in Water, Elsevier Science, Amsterdam, ISBN 9780444818423 (1997).
  • Chao, H.-P., Lee, J.-F., & Chiou, C. T.: Determination of the Henry’s law constants of low-volatility compounds via the measured air-phase transfer coefficients, Wat. Res., 120, 238–244, doi:10.1016/J.WATRES.2017.04.074 (2017).
  • Chesters, G., Simsiman, G. V., Levy, J., Alhajjar, B. J., Fathulla, R. N., & Harkin, J. M.: Environmental fate of alachlor and metolachlor, Rev. Environ. Contam. Toxicol., 110, 1–74, doi:10.1007/978-1-4684-7092-5_1 (1989).
  • Fendinger, N. J. & Glotfelty, D. E.: A laboratory method for the experimental determination of air–water Henry’s law constants for several pesticides, Environ. Sci. Technol., 22, 1289–1293, doi:10.1021/ES00176A007 (1988).
  • Fendinger, N. J., Glotfelty, D. E., & Freeman, H. P.: Comparison of two experimental techniques for determining air/water Henry’s law constants, Environ. Sci. Technol., 23, 1528–1531, doi:10.1021/ES00070A013 (1989).
  • Gautier, C., Le Calvé, S., & Mirabel, P.: Henry’s law constants measurements of alachlor and dichlorvos between 283 and 298 K, Atmos. Environ., 37, 2347–2353, doi:10.1016/S1352-2310(03)00155-9 (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).
  • 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).
  • 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).
  • Meylan, W. M. & Howard, P. H.: Bond contribution method for estimating Henry’s law constants, Environ. Toxicol. Chem., 10, 1283–1293, doi:10.1002/ETC.5620101007 (1991).
  • 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).
  • 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).
  • 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.
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.
73) Value at T = 296 K.
368) Literature-derived value.
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.
571) Value from the validation set.

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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