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 Please do not cite the old paper anymore.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 dibenzo-p-dioxins (PCDDs) → 1,2,3,4,7,8-hexachlorodibenzo-p-dioxin

FORMULA:	C₁₂H₂Cl₆O₂
TRIVIAL NAME:	PCDD-123478
CAS RN:	39227-28-6
STRUCTURE (FROM NIST):
InChIKey:	WCYYQNSQJHPVMG-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
2.5		Duchowicz et al. (2020)	V	187)
3.0		Mackay et al. (2006b)	V
1.6		Govers and Krop (1998)	V
2.2×10⁻¹		Shiu et al. (1988)	V
1.2×10⁻⁴	2900	Paasivirta et al. (1999)	T
3.7×10⁻¹		Duchowicz et al. (2020)	Q
	8800	Kühne et al. (2005)	Q
7.7×10⁻¹		Saçan et al. (2005)	Q
2.3		Wang and Wong (2002)	Q	537)
6.9×10⁻¹		Govers and Krop (1998)	Q
	9400	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

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).
Govers, H. A. J. & Krop, H. B.: Partition constants of chlorinated dibenzofurans and dibenzo-p-dioxins, Chemosphere, 37, 2139–2152, doi:10.1016/S0045-6535(98)00276-8 (1998).
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).
Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. II of Halogenated Hydrocarbons, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006b).
Paasivirta, J., Sinkkonen, S., Mikkelson, P., Rantio, T., & Wania, F.: Estimation of vapor pressures, solubilities and Henry’s law constants of selected persistent organic pollutants as functions of temperature, Chemosphere, 39, 811–832, doi:10.1016/S0045-6535(99)00016-8 (1999).
Saçan, M. T., Özkul, M., & Erdem, S. S.: Physico-chemical properties of PCDD/PCDFs and phthalate esters, SAR QSAR Environ. Res., 16, 443–459, doi:10.1080/10659360500320602 (2005).
Shiu, W. Y., Doucette, W., Gobas, F. A. P. C., Andren, A., & Mackay, D.: Physical-chemical properties of chlorinated dibenzo-p-dioxins, Environ. Sci. Technol., 22, 651–658, doi:10.1021/ES00171A006 (1988).
Wang, Y. H. & Wong, P. K.: Mathematical relationships between vapor pressure, water solubility, Henry’s law constant, n-octanol/water partition coefficent and gas chromatographic retention index of polychlorinated-dibenzo-dioxins, Wat. Res., 36, 350–355, doi:10.1016/S0043-1354(01)00192-0 (2002).

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

187)	Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
537)	Based on gas chromatograph retention indices (GC-RIs).

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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