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 Please do not cite the old paper anymore.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) → Polychlorinated biphenyls (PCBs) → 2,2',4,6-tetrachlorobiphenyl

FORMULA:	C₁₂H₆Cl₄
TRIVIAL NAME:	PCB-50
CAS RN:	62796-65-0
STRUCTURE (FROM NIST):
InChIKey:	VLLVVZDKBSYMCG-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.6×10⁻²	2900	Bamford et al. (2000)	M
1.3×10⁻²		Atlas et al. (1982)	M	681)
9.9×10⁻³	6300	Paasivirta and Sinkkonen (2009)	V
1.3×10⁻²		Shiu and Mackay (1986)	V
7.3×10⁻³		Burkhard et al. (1985)	V
3.1×10⁻²		Bhangare et al. (2019)	Q
3.9×10⁻²		Lee (2007)	Q	723)
2.8×10⁻²		Lee (2007)	Q	724)
	3600	Kühne et al. (2005)	Q
1.6×10⁻²		Dunnivant et al. (1992)	Q
1.7×10⁻²		Sabljić and Güsten (1989)	Q
	3100	Kühne et al. (2005)	?

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

Atlas, E., Foster, R., & Giam, C. S.: Air-sea exchange of high-molecular weight organic pollutants: laboratory studies, Environ. Sci. Technol., 16, 283–286, doi:10.1021/ES00099A010 (1982).
Bamford, H. A., Poster, D. L., & Baker, J. E.: Henry’s law constants of polychlorinated biphenyl congeners and their variation with temperature, J. Chem. Eng. Data, 45, 1069–1074, doi:10.1021/JE0000266 (2000).
Bhangare, R. C., Ajmal, P. Y., Rathod, T. D., Tiwari, M., & Sahu, S. K.: Experimental and theoretical determination of Henry’s law constant for polychlorinated biphenyls: its dependence on solubility and degree of chlorination, Arch. Environ. Contam. Toxicol., 76, 142–152, doi:10.1007/S00244-018-0577-Z (2019).
Burkhard, L. P., Armstrong, D. E., & Andren, A. W.: Henry’s law constants for the polychlorinated biphenyls, Environ. Sci. Technol., 19, 590–596, doi:10.1021/ES00137A002 (1985).
Dunnivant, F. M., Elzerman, A. W., Jurs, P. C., & Hasan, M. N.: Quantitative structure-property relationships for aqueous solubilities and Henry’s law constants of polychlorinated biphenyls, Environ. Sci. Technol., 26, 1567–1573, doi:10.1021/ES00032A012 (1992).
Kühne, R., Ebert, R.-U., & Schüürmann, G.: Prediction of the temperature dependency of Henry’s law constant from chemical structure, Environ. Sci. Technol., 39, 6705–6711, doi:10.1021/ES050527H (2005).
Lee, F. F.: Comprehensive analysis, Henry’s law constant determination, and photocatalytic degradation of polychlorinated biphenyls (PCBs) and/or other persistent organic pollutants (POPs), Ph.D. thesis, University at Albany, State University of New York, USA, ISBN 978-0-549-42141-2 (2007).
Paasivirta, J. & Sinkkonen, S. I.: Environmentally relevant properties of all 209 polychlorinated biphenyl congeners for modeling their fate in different natural and climatic conditions, J. Chem. Eng. Data, 54, 1189–1213, doi:10.1021/JE800501H (2009).
Sabljić, A. & Güsten, H.: Predicting Henry’s law constants for polychlorinated biphenyls, Chemosphere, 19, 1503–1511, doi:10.1016/0045-6535(89)90495-5 (1989).
Shiu, W. Y. & Mackay, D.: A critical review of aqueous solubilities, vapor pressures, Henry’s law constants, and octanol-water partition coefficients of the polychlorinated biphenyls, J. Phys. Chem. Ref. Data, 15, 911–929, doi:10.1063/1.555755 (1986).

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

681)	As explained by Miller and Stuart (2003), the measurements were performed at 296 K.
723)	Calculated with the principal component regression (PCR) method; see Lee (2007) for details.
724)	Calculated with the partial least-square regression (PLSR) method; see Lee (2007) for details.

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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