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 Please do not cite the old paper anymore.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-tetrachlorodibenzo-p-dioxin

FORMULA:	C₁₂H₄Cl₄O₂
TRIVIAL NAME:	PCDD-1234
CAS RN:	30746-58-8
STRUCTURE (FROM NIST):
InChIKey:	DJHHDLMTUOLVHY-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
5.0×10⁻¹		Santl et al. (1994)	M	735)
2.7×10⁻¹		Mackay et al. (2006b)	V
1.4		Mackay et al. (2006b)	V
3.3×10⁻¹		Govers and Krop (1998)	V
2.7×10⁻¹		Shiu et al. (1988)	V
2.4×10⁻¹		Keshavarz et al. (2022)	Q
7.0×10⁻¹		Duchowicz et al. (2020)	Q	185)
1.4		Hilal et al. (2008)	Q
2.2×10¹		Modarresi et al. (2007)	Q	68)
6.3×10⁻¹		Saçan et al. (2005)	Q
8.7×10⁻¹		Wang and Wong (2002)	Q	537)
7.4×10⁻¹		Govers and Krop (1998)	Q
4.9×10⁻¹		Duchowicz et al. (2020)	?	21) 186)

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).
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).
Keshavarz, M. H., Rezaei, M., & Hosseini, S. H.: A simple approach for prediction of Henry’s law constant of pesticides, solvents, aromatic hydrocarbons, and persistent pollutants without using complex computer codes and descriptors, Process Saf. Environ. Prot., 162, 867–877, doi:10.1016/J.PSEP.2022.04.045 (2022).
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).
Modarresi, H., Modarress, H., & Dearden, J. C.: QSPR model of Henry’s law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach, Chemosphere, 66, 2067–2076, doi:10.1016/J.CHEMOSPHERE.2006.09.049 (2007).
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).
Santl, H., Brandsch, R., & Gruber, L.: Experimental determination of Henry’s law constant (HLC) for some lower chlorinated dibenzodioxins, Chemosphere, 29, 2209–2214, doi:10.1016/0045-6535(94)90388-3 (1994).
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

21)	Several references are given in the list of Henry's law constants but not assigned to specific species.
68)	Modarresi et al. (2007) use different descriptors for their calculations. They conclude that a genetic algorithm/radial basis function network (GA/RBFN) is the best QSPR model. Only these results are shown here.
185)	Value from the validation set for checking whether the model is satisfactory for compounds that are absent from the training set.
186)	Experimental value, extracted from HENRYWIN.
537)	Based on gas chromatograph retention indices (GC-RIs).
735)	The same data were also published in Brandsch et al. (1993).

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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