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 Please do not cite the old paper anymore.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 bromine (Br) → Polybrominated diphenyl ethers (PBDEs) → 4-bromodiphenyl ether

FORMULA:	C₁₂H₉BrO
TRIVIAL NAME:	PBDE-3
CAS RN:	101-55-3
STRUCTURE (FROM NIST):
InChIKey:	JDUYPUMQALQRCN-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
5.0×10⁻²		Lau et al. (2006)	M	721)
4.3×10⁻²		Lau et al. (2006)	M	722)
5.8×10⁻²	5500	Charles and Destaillats (2005)	M
9.6×10⁻²		Mackay et al. (1993)	V
1.4×10⁻²	7400	Long et al. (2017)	Q	288)
8.2×10⁻²		HSDB (2015)	Q	100)

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

Charles, M. J. & Destaillats, H.: Experimental determinations of Henry’s law constants of polybrominated diphenyl ethers (PBDEs) to evaluate exposure to aquatic biota, technical completion report, University of California Water Resources Center, UC Berkeley, URL https://escholarship.org/uc/item/9zv0s4np (2005).
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).
Lau, F. K., Charles, M. J., & Cahill, T. M.: Evaluation of gas-stripping methods for the determination of Henry’s law constants for polybrominated diphenyl ethers and polychlorinated biphenyls, J. Chem. Eng. Data, 51, 871–878, doi:10.1021/JE050308B (2006).
Long, J., Youli, Q., & Yu, L.: Effect analysis of quantum chemical descriptors and substituent characteristics on Henry’s law constants of polybrominated diphenyl ethers at different temperatures, Ecotoxicol. Environ. Saf., 145, 176–183, doi:10.1016/J.ECOENV.2017.07.024 (2017).
Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Volatile Organic Chemicals, Lewis Publishers, Boca Raton, ISBN 0873719735 (1993).

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

100)	Calculated based on the method by Meylan and Howard (1991).
288)	Data taken from the supplement.
721)	Modified gas-stripping method (MGSM); see Lau et al. (2006) for details.
722)	Integrated gas-stripping method (IGSM); see Lau et al. (2006) 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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