Henry's Law Constants

Rolf Sander

NEW: Version 5.0.0 has been published in October 2023

Atmospheric Chemistry Division

Max-Planck Institute for Chemistry
Mainz, Germany

Errata

Contact, Imprint, Acknowledgements

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 Please do not cite the old paper anymore.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-methyl-4-chlorophenoxy)acetic acid

FORMULA:	C₉H₉ClO₃
TRIVIAL NAME:	MCPA
CAS RN:	94-74-6
STRUCTURE (FROM NIST):
InChIKey:	WHKUVVPPKQRRBV-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
> 9.9×10¹		Mabury and Crosby (1996)	M
7.4×10³		Duchowicz et al. (2020)	V	187)
4.0×10⁴		Mackay et al. (2006d)	V
9.9×10³		Woodrow et al. (1990)	V
5.7×10²		Duchowicz et al. (2020)	Q
1.8×10⁴		Maniere et al. (2011)	?	166)

Data

The first column contains Henry's law solubility constant

H_{s}^{cp}

at the reference temperature of 298.15 K.
The second column contains the temperature dependence

d ln H_{s}^{cp} / d
(1/ T)

, also at the reference temperature.

References

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).
Mabury, S. A. & Crosby, D. G.: Pesticide reactivity toward hydroxyl and its relationship to field persistence, J. Agric. Food Chem., 44, 1920–1924, doi:10.1021/JF950423Y (1996).
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).
Maniere, I., Bouneb, F., Fastier, A., Courty, B., Dumenil, J., Poupard, M., & Mercier, T.: AGRITOX-Database on pesticide active substances, Toxicol. Lett., 205S, S231–S232, doi:10.1016/J.TOXLET.2011.05.792, URL https://www.data.gouv.fr/fr/datasets/base-de-donnees-agritox (2011).
Woodrow, J. E., McChesney, M. M., & Seiber, J. N.: Modeling the volatilization of pesticides and their distribution in the atmosphere, in: Long Range Transport of Pesticides, edited by Kurtz, D. A., pp. 61–81, CRC Press (1990).

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

166)	Data taken from the AGRITOX database file agritox-20210608.zip.
187)	Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.

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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Rolf Sander

NEW: Version 5.0.0 has been published in October 2023

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