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 Please do not cite the old paper anymore.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) → 2,2',4,4',5-pentabromodiphenyl ether

FORMULA:	C₁₂H₅Br₅O
TRIVIAL NAME:	PBDE-99
CAS RN:	60348-60-9
STRUCTURE (FROM NIST):
InChIKey:	WHPVYXDFIXRKLN-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.5	8900	Long et al. (2017)	M	288)
6.2×10⁻¹		Lau et al. (2006)	M	721)
3.3×10⁻¹		Lau et al. (2006)	M	722)
1.5	8800	Cetin and Odabasi (2005)	M
2.7×10⁻¹	-6700	Charles and Destaillats (2005)	M	42)
2.1		Kuramochi et al. (2014)	V
4.3		Tittlemier et al. (2002)	V
1.9		Wania and Dugani (2003)	R
1.6	7400	Long et al. (2017)	Q	288)
8.4		Zhang et al. (2010)	Q	288) 289)
3.7		Zhang et al. (2010)	Q	288) 290)
1.2×10²		Zhang et al. (2010)	Q	288) 291)
2.4×10¹		Zhang et al. (2010)	Q	288) 292)
4.3×10⁻¹		Hilal et al. (2008)	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

Cetin, B. & Odabasi, M.: Measurement of Henry’s law constants of seven polybrominated diphenyl ether (PBDE) congeners as a function of temperature, Atmos. Environ., 39, 5273–5280, doi:10.1016/J.ATMOSENV.2005.05.029 (2005).
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).
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).
Kuramochi, H., Takigami, H., Scheringer, M., & Sakai, S.: Measurement of vapor pressures of selected PBDEs, hexabromobenzene, and 1,2-bis(2,4,6-tribromophenoxy)ethane at elevated temperatures, J. Chem. Eng. Data, 59, 8–15, doi:10.1021/JE400520E (2014).
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).
Tittlemier, S. A., Halldorson, T., Stern, G. A., & Tomy, G. T.: Vapor pressures, aqueous solubilities, and Henry’s law constants of some brominated flame retardants, Environ. Toxicol. Chem., 21, 1804–1810, doi:10.1002/ETC.5620210907 (2002).
Wania, F. & Dugani, C. B.: Assessing the long-range transport potential of polybrominated diphenyl ethers: A comparison of four multimedia models, Environ. Toxicol. Chem., 22, 1252–1261, doi:10.1002/ETC.5620220610 (2003).
Zhang, X., Brown, T. N., Wania, F., Heimstad, E. S., & Goss, K.-U.: Assessment of chemical screening outcomes based on different partitioning property estimation methods, Environ. Int., 36, 514–520, doi:10.1016/J.ENVINT.2010.03.010 (2010).

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

42)	Fitting the temperature dependence dlnH/d(1/T) produced a very low correlation coefficient (r² < 0.5). The data should be treated with caution.
288)	Data taken from the supplement.
289)	Calculated using the EPI Suite (v4.0) method.
290)	Calculated using the SPARC (v4.2) method.
291)	Calculated using the COSMOtherm (v2.1) method.
292)	Calculated using the ABSOLV (ADMEBoxes v4.1) method.
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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