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 Please do not cite the old paper anymore.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) → Oxygenated chlorocarbons (C, H, O, Cl) → trichloroacetylchloride

FORMULA:	CCl₃COCl
CAS RN:	76-02-8
STRUCTURE (FROM NIST):
InChIKey:	PVFOMCVHYWHZJE-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
2.0×10⁻²		Mirabel et al. (1996)	M
2.0×10⁻²		De Bruyn et al. (1995a)	M	451)
2.0×10⁻²		George et al. (1994a)	M
1.2×10⁻²		Keshavarz et al. (2022)	Q
7.3×10⁻²		Duchowicz et al. (2020)	Q	185)
3.4×10⁻¹		HSDB (2015)	Q	100)
1.9×10⁻²		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

De Bruyn, W. J., Shorter, J. A., Davidovits, P., Worsnop, D. R., Zahniser, M. S., & Kolb, C. E.: Uptake of haloacetyl and carbonyl halides by water surfaces, Environ. Sci. Technol., 29, 1179–1185, doi:10.1021/ES00005A007 (1995a).
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).
George, C., Lagrange, J., Lagrange, P., Mirabel, P., Pallares, C., & Ponche, J. L.: Heterogeneous chemistry of trichloroacetyl chloride in the atmosphere, J. Geophys. Res., 99, 1255–1262, doi:10.1029/93JD02915 (1994a).
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).
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).
Mirabel, P., George, C., Magi, L., & Ponche, J. L.: Chapter 6.3: Gas-liquid interactions, in: Heterogeneous and Liquid-Phase Processes, edited by Warneck, P., pp. 175–181, Springer Verlag, Berlin, doi:10.1007/978-3-642-61445-3_6 (1996).

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.
100)	Calculated based on the method by Meylan and Howard (1991).
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.
451)	Value at T = 278 K.

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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