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 Please do not cite the old paper anymore.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) → 2-chloro-1,1,1-trifluoroethane

FORMULA:	C₂H₂F₃Cl
TRIVIAL NAME:	R133a
CAS RN:	75-88-7
STRUCTURE (FROM NIST):
InChIKey:	CYXIKYKBLDZZNW-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
3.7×10⁻⁴	3600	Maaßen (1995)	M	767)
4.1×10⁻⁴	3500	Reichl (1995)	M	768)
3.7×10⁻⁴		Hine and Mookerjee (1975)	V
3.7×10⁻⁴		Irmann (1965)	C
4.8×10⁻⁴		Hayer et al. (2022)	Q	20)
3.7×10⁻⁵		HSDB (2015)	Q	100)
3.0×10⁻⁴		Hilal et al. (2008)	Q
4.6×10⁻⁴		English and Carroll (2001)	Q	231) 232)
3.9×10⁻⁴		Nirmalakhandan and Speece (1988)	Q
2.9×10⁻⁴		Irmann (1965)	Q
2.7×10⁻⁴		Abraham and Weathersby (1994)	?	21)

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).
English, N. J. & Carroll, D. G.: Prediction of Henry’s law constants by a quantitative structure property relationship and neural networks, J. Chem. Inf. Comput. Sci., 41, 1150–1161, doi:10.1021/CI010361D (2001).
Hayer, N., Jirasek, F., & Hasse, H.: Prediction of Henry’s law constants by matrix completion, AIChE J., 68, e17 753, doi:10.1002/AIC.17753 (2022).
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).
Hine, J. & Mookerjee, P. K.: The intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions, J. Org. Chem., 40, 292–298, doi:10.1021/JO00891A006 (1975).
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).
Irmann, F.: Eine einfache Korrelation zwischen Wasserlöslichkeit und Struktur von Kohlenwasserstoffen und Halogenkohlenwasserstoffen, Chem.-Ing.-Tech., 37, 789–798, doi:10.1002/CITE.330370802 (1965).
Maaßen, S.: Experimentelle Bestimmung und Korrelierung von Verteilungskoeffizienten in verdünnten Lösungen, Ph.D. thesis, Technische Universität Berlin, Germany, ISBN 3826511042 (1995).
Nirmalakhandan, N. N. & Speece, R. E.: QSAR model for predicting Henry’s constant, Environ. Sci. Technol., 22, 1349–1357, doi:10.1021/ES00176A016 (1988).
Reichl, A.: Messung und Korrelierung von Gaslöslichkeiten halogenierter Kohlenwasserstoffe, Ph.D. thesis, Technische Universität Berlin, Germany (1995).

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

20)	Calculated using machine learning matrix completion methods (MCMs).
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).
231)	English and Carroll (2001) provide several calculations. Here, the preferred value with explicit inclusion of hydrogen bonding parameters from a neural network is shown.
232)	Value from the training dataset.
767)	The data from Maaßen (1995) were fitted to the three-parameter equation: H_s^cp= exp( −249.15404 +13774.89590/T +34.23234 ln(T)) mol m⁻³ Pa⁻¹, with T in K.
768)	The data from Reichl (1995) were fitted to the three-parameter equation: H_s^cp= exp( −210.55601 +11968.42846/T +28.54087 ln(T)) mol m⁻³ Pa⁻¹, with T in 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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