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 Please do not cite the old paper anymore.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) → Chlorofluorocarbons (C, H, O, N, F, Cl) → 1-chloro-2,2,2-trifluoroethyl difluoromethyl ether

FORMULA:	C₃H₂ClF₅O
TRIVIAL NAME:	forane; isoflurane
CAS RN:	26675-46-7
STRUCTURE (FROM NIST):
InChIKey:	PIWKPBJCKXDKJR-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
2.4×10⁻⁴		Fogg and Sangster (2003)	L
2.4×10⁻⁴		Steward et al. (1973)	L	14)
2.4×10⁻⁴		Allott et al. (1973)	L	14)
2.4×10⁻⁴		Lerman et al. (1983)	M	14)
4.8×10⁻⁴	5300	Smith et al. (1981b)	M
5.7×10⁻⁴		Keshavarz et al. (2022)	Q
1.2×10⁻³		Duchowicz et al. (2020)	Q	185)
4.2×10⁻⁴		Hilal et al. (2008)	Q
1.2×10⁻³		Modarresi et al. (2007)	Q	68)
	4400	Kühne et al. (2005)	Q
3.8×10⁻⁴		Goss (2005)	Q
3.4×10⁻⁴		Duchowicz et al. (2020)	?	21) 186)
3.4×10⁻⁴		HSDB (2015)	?	421)
	4500	Kühne et al. (2005)	?
2.4×10⁻⁴		Abraham and Weathersby (1994)	?	21)
3.4×10⁻⁴		Abraham et al. (1990)	?

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

Abraham, M. H. & Weathersby, P. K.: Hydrogen bonding. 30. Solubility of gases and vapors in biological liquids and tissues, J. Pharm. Sci., 83, 1450–1456, doi:10.1002/JPS.2600831017 (1994).
Abraham, M. H., Whiting, G. S., Fuchs, R., & Chambers, E. J.: Thermodynamics of solute transfer from water to hexadecane, J. Chem. Soc. Perkin Trans. 2, pp. 291–300, doi:10.1039/P29900000291 (1990).
Allott, P. R., Steward, A., Flook, V., & Mapleson, W. W.: Variation with temperature of the solubilities of inhaled anaesthestics in water, oil and biological media, Br. J. Anaesth., 45, 294–300, doi:10.1093/BJA/45.3.294 (1973).
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).
Fogg, P. & Sangster, J.: Chemicals in the Atmosphere: Solubility, Sources and Reactivity, John Wiley & Sons, Inc., ISBN 978-0-471-98651-5 (2003).
Goss, K.-U.: Predicting the equilibrium partitioning of organic compounds using just one linear solvation energy relationship (LSER), Fluid Phase Equilib., 233, 19–22, doi:10.1016/J.FLUID.2005.04.006 (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).
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).
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).
Lerman, J., Willis, M. M., Gregory, G. A., & Eger, E. I.: Osmolarity determines the solubility of anesthetics in aqueous solutions at 37∘C, Anesthesiology, 59, 554–558, doi:10.1097/00000542-198312000-00013 (1983).
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).
Smith, R. A., Porter, E. G., & Miller, K. W.: The solubility of anesthetic gases in lipid bilayers, Biochim. Biophys. Acta - Biomembranes, 645, 327–338 (1981b).
Steward, A., Allott, P. R., Cowles, A. L., & Mapleson, W. W.: Solubility coefficients for inhaled anaesthetics for water, oil and biological media, Br. J. Anaesth., 45, 282–293, doi:10.1093/BJA/45.3.282 (1973).

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

14)	Value at T = 310 K.
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.
421)	HSDB (2015) refers to Abraham et al. (1994b) as the source, but this value cannot be found there. Maybe the value is taken from Abraham et al. (1990).

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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