Henry's Law Constants

Rolf Sander

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 Please do not cite the old paper anymore.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 nitrogen (N) → Nitro compounds (RNO₂) → penoxaline

FORMULA:	C₁₃H₁₉N₃O₄
TRIVIAL NAME:	pendimethalin
CAS RN:	40487-42-1
STRUCTURE (FROM NIST):
InChIKey:	CHIFOSRWCNZCFN-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.2×10¹		Fendinger and Glotfelty (1990)	M
2.7×10⁻¹		Glotfelty et al. (1987)	V
2.6×10⁻³		Barcelo and Hennion (1997)	X	569)
4.8×10⁻³		Goodarzi et al. (2010)	Q	570)
4.8		Hilal et al. (2008)	Q
3.4×10¹		Modarresi et al. (2007)	Q	68)
7.9×10⁻¹		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

Barcelo, D. & Hennion, M. C.: Trace Determination of Pesticides and Their Degradation Products in Water, Elsevier Science, Amsterdam, ISBN 9780444818423 (1997).
Fendinger, N. J. & Glotfelty, D. E.: Henry’s law constants for selected pesticides, PAHs and PCBs, Environ. Toxicol. Chem., 9, 731–735, doi:10.1002/ETC.5620090606 (1990).
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).
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).
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).

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

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.
166)	Data taken from the AGRITOX database file agritox-20210608.zip.
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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