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 Please do not cite the old paper anymore.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 sulfur (S) → Sulfur (C, H, O, N, Cl, S) → dibenzothiophene

FORMULA:	C₁₂H₈S
CAS RN:	132-65-0
STRUCTURE (FROM NIST):
InChIKey:	IYYZUPMFVPLQIF-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
2.9×10⁻¹		Duchowicz et al. (2020)	V	187)
2.9×10⁻¹		HSDB (2015)	V
2.3×10⁻²		Mackay et al. (2006d)	V
2.3×10⁻²		Mackay et al. (1995)	V
2.3×10⁻²		Smith and Bomberger (1980)	V	24)
1.2		Duchowicz et al. (2020)	Q
3.3×10⁻¹		Parnis et al. (2015)	Q	371)

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).
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.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Oxygen, Nitrogen, and Sulfur Containing Compounds, Lewis Publishers, Boca Raton, ISBN 1566700353 (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).
Parnis, J. M., Mackay, D., & Harner, T.: Temperature dependence of Henry’s law constants and K_OA for simple and heteroatom-substituted PAHs by COSMO-RS, Atmos. Environ., 110, 27–35, doi:10.1016/J.ATMOSENV.2015.03.032 (2015).
Smith, J. H. & Bomberger, D. C.: Prediction of volatilization rate of chemicals in water, in: Hydrocarbons and Halogenated Hydrocarbons in the Aquatic Environment, edited by Afghan, B. K., Mackay, D., Braun, H. E., Chau, A. S. Y., Lawrence, J., Lean, D. R. S., Meresz, O., Miles, J. R. W., Pierce, R. C., Rees, G. A. V., White, R. E., Whittle, D. M., & Williams, D. T., pp. 445–451, Plenum Press New York (1980).

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

24)	Value at "room temperature".
187)	Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
371)	Calculated using COSMOtherm.

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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