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 Please do not cite the old paper anymore.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) → Heterocycles with nitrogen (C, H, N) → pyrimethanil

FORMULA:	C₁₂H₁₃N₃
CAS RN:	53112-28-0
STRUCTURE (FROM NIST):
InChIKey:	ZLIBICFPKPWGIZ-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
3.4×10²	15000	Feigenbrugel and Le Calvé (2021)	M
2.8×10²		Duchowicz et al. (2020)	V	187)
2.8×10²		Tomlin (1998)	X	12) 564)
9.2×10²		Duchowicz et al. (2020)	Q
3.9		HSDB (2015)	Q	100)
2.8×10²		Maniere et al. (2011)	?	166) 242)

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).
Feigenbrugel, V. & Le Calvé, S.: Temperature dependence of Henry’s law constants of fenpropidin and pyrimethanil: impact on their atmospheric partitionnings and lifetimes, J. Environ. Sci. Public Health, 5, 180–199, doi:10.26502/JESPH.96120124 (2021).
HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), URL https://www.nlm.nih.gov/toxnet/Accessing_HSDB_Content_from_PubChem.html (2015).
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).
Tomlin, C. D. S.: The Pesticide Manual, 11th Edition, British Crop Production Council, ISBN 1901396118 (1998).

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.
100)	Calculated based on the method by Meylan and Howard (1991).
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.
242)	Temperature is not specified.
564)	Value given here as quoted by Feigenbrugel and Le Calvé (2021).

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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