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 Please do not cite the old paper anymore.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

FORMULA:C15H22ClNO2
CAS RN:51218-45-2
STRUCTURE
(FROM NIST):
InChIKey:WVQBLGZPHOPPFO-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
7.5×102 Muir et al. (2004) L 369)
7.2×102 Muir et al. (2004) L 368)
6.2×102 15000 Fogg and Sangster (2003) L
2.1×102 10000 Feigenbrugel et al. (2004a) M
1.3×102 Rice et al. (1997b) M 12)
5.7×102 15000 Lau et al. (1995) M 739)
4.3×102 Mackay et al. (2006d) V
4.1×102 Otto et al. (1997) V
1.1×103 Glotfelty et al. (1987) V
1.1×103 Burkhard and Guth (1981) V
1.1×101 Barcelo and Hennion (1997) X 569)
1.2×103 Rice et al. (1997b) C
7.9×10−2 Goodarzi et al. (2010) Q 570)
6.2×103 Hilal et al. (2008) Q
1.7×102 Modarresi et al. (2007) Q 68)
12000 Kühne et al. (2005) Q
10000 Kühne et al. (2005) ?
1.1×103 Chesters et al. (1989) ? 12)

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).
  • Burkhard, N. & Guth, J. A.: Rate of volatilisation of pesticides from soil surfaces; comparison of calculated results with those determined in a laboratory model system, Pestic. Sci., 12, 37–44, doi:10.1002/PS.2780120106 (1981).
  • 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).
  • Feigenbrugel, V., Le Calvé, S., & Mirabel, P.: Temperature dependence of Henry’s law constants of metolachlor and diazinon, Chemosphere, 57, 319–327, doi:10.1016/J.CHEMOSPHERE.2004.05.013 (2004a).
  • Fogg, P. & Sangster, J.: Chemicals in the Atmosphere: Solubility, Sources and Reactivity, John Wiley & Sons, Inc., ISBN 978-0-471-98651-5 (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).
  • Lau, Y. L., Liu, D. L. S., Pacepavicius, G. J., & Maguire, R. J.: Volatilization of metolachlor from water, J. Environ. Sci. Health B, 30, 605–620, doi:10.1080/03601239509372956 (1995).
  • 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).
  • 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).
  • Otto, S., Riello, L., Düring, R.-A., Hummel, H. E., & Zanin, G.: Herbicide dissipation and dynamics modelling in three different tillage systems, Chemosphere, 34, 163–178, doi:10.1016/S0045-6535(96)00356-6 (1997).
  • Rice, C. P., Chernyak, S. M., & McConnell, L. L.: Henry’s law constants for pesticides measured as a function of temperature and salinity, J. Agric. Food Chem., 45, 2291–2298, doi:10.1021/JF960834U (1997b).

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.
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.
739) The value at 20 °C was calculated from published values of vapor pressure and water solubility. Data between 25 °C and 40 °C were calculated from the measured evaporation rate.

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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