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 Please do not cite the old paper anymore.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) → Chlorocarbons (C, H, Cl) → 1-chlorooctane

FORMULA:	C₈H₁₇Cl
CAS RN:	111-85-3
STRUCTURE (FROM NIST):
InChIKey:	CNDHHGUSRIZDSL-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
2.6×10⁻⁴		Duchowicz et al. (2020)	V	187)
1.9×10⁻⁴	6100	Sarraute et al. (2004)	V
2.6×10⁻⁴		Yaws et al. (2005)	X	448)
1.3×10⁻³		Duchowicz et al. (2020)	Q
1.6×10⁻⁴		HSDB (2015)	Q	100)
4.2×10⁻⁴		Hilal et al. (2008)	Q
2.6×10⁻⁴		Yaffe et al. (2003)	Q	249) 250)
1.8×10⁻³		Katritzky et al. (1998)	Q

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).
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).
Katritzky, A. R., Wang, Y., Sild, S., Tamm, T., & Karelson, M.: QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients, J. Chem. Inf. Comput. Sci., 38, 720–725, doi:10.1021/CI980022T (1998).
Sarraute, S., Delepine, H., Costa Gomes, M. F., & Majer, V.: Aqueous solubility, Henry’s law constants and air/water partition coefficients of n-octane and two halogenated octanes, Chemosphere, 57, 1543–1551, doi:10.1016/J.CHEMOSPHERE.2004.07.046 (2004).
Yaffe, D., Cohen, Y., Espinosa, G., Arenas, A., & Giralt, F.: A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry’s law constant of organic compounds, J. Chem. Inf. Comput. Sci., 43, 85–112, doi:10.1021/CI025561J (2003).
Yaws, C. L., Narasimhan, P. K., Lou, H. H., & Pike, R. W.: Solubility & Henry’s law constants for chlorinated compounds in water, Chem. Eng., 112, 50–56 (2005).

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

100)	Calculated based on the method by Meylan and Howard (1991).
187)	Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
249)	Yaffe et al. (2003) present QSPR results calculated with the fuzzy ARTMAP (FAM) and with the back-propagation (BK-Pr) method. They conclude that FAM is better. Only the FAM results are shown here.
250)	Value from the training set.
448)	Value given here as quoted by Hilal et al. (2008).

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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