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 Please do not cite the old paper anymore.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

FORMULA:	C₉H₁₆ClN₅
CAS RN:	139-40-2
STRUCTURE (FROM NIST):
InChIKey:	WJNRPILHGGKWCK-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
2.1×10³		HSDB (2015)	V
		Mackay et al. (2006d)	V	560)
1.0×10⁴		Suntio et al. (1988)	V	12)
9.9×10¹		Barcelo and Hennion (1997)	X	569)
1.7×10²		Goodarzi et al. (2010)	Q	570) 573)
3.6×10²		Hilal et al. (2008)	Q
4.0×10³		Abraham et al. (2007)	Q

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

Abraham, M. A., Enomoto, K., Clarke, E. D., Rosés, M., Ràfols, C., & Fuguet, E.: Henry’s law constants or air to water partition coefficients for 1,3,5-triazines by an LFER method, J. Environ. Monit., 9, 234–239, doi:10.1039/B617181H (2007).
Barcelo, D. & Hennion, M. C.: Trace Determination of Pesticides and Their Degradation Products in Water, Elsevier Science, Amsterdam, ISBN 9780444818423 (1997).
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).
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).
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).
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.
560)	Mackay et al. (2006d) list a vapor pressure p, a solubility c, and a Henry's law constant calculated as p/c. However, the data are internally inconsistent and deviate by more than 10 %.
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.
573)	Value from the test 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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