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 Please do not cite the old paper anymore.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) → 2,4-dichlorophenol

FORMULA:	C₆H₄Cl₂O
CAS RN:	120-83-2
STRUCTURE (FROM NIST):
InChIKey:	HFZWRUODUSTPEG-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
3.4		Sheikheldin et al. (2001)	M	12)
6.6	6800	Tabai et al. (1997)	M	11)
2.3		Duchowicz et al. (2020)	V	187)
2.8		HSDB (2015)	V
2.3		Mackay et al. (2006c)	V
2.3		Mackay et al. (1995)	V
2.3		Shiu et al. (1994)	V
9.0		Leuenberger et al. (1985)	V	418)
1.5		Goldstein (1982)	X	448)
1.5	4900	Goldstein (1982)	X	299)
1.8		Ryan et al. (1988)	C
2.2×10¹		Duchowicz et al. (2020)	Q
3.2×10¹		Zhang et al. (2010)	Q	288) 289)
8.0		Zhang et al. (2010)	Q	288) 290)
1.1		Zhang et al. (2010)	Q	288) 291)
4.6		Zhang et al. (2010)	Q	288) 292)
8.2		Hilal et al. (2008)	Q
4.4		Modarresi et al. (2007)	Q	68)
	6300	Kühne et al. (2005)	Q
	7400	Kühne et al. (2005)	?

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).
Goldstein, D. J.: Air and steam stripping of toxic pollutants, Appendix 3: Henry’s law constants, Tech. Rep. EPA-68-03-002, Industrial Environmental Research Laboratory, Cincinnati, OH, USA (1982).
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).
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).
Leuenberger, C., Ligocki, M. P., & Pankow, J. F.: Trace organic compounds in rain: 4. Identities, concentrations, and scavenging mechanisms for phenols in urban air and rain, Environ. Sci. Technol., 19, 1053–1058, doi:10.1021/ES00141A005 (1985).
Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Oxygen, Nitrogen, and Sulfur Containing Compounds, Lewis Publishers, Boca Raton, ISBN 1566700353 (1995).
Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Oxygen Containing Compounds, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006c).
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).
Ryan, J. A., Bell, R. M., Davidson, J. M., & O’Connor, G. A.: Plant uptake of non-ionic organic chemicals from soils, Chemosphere, 17, 2299–2323, doi:10.1016/0045-6535(88)90142-7 (1988).
Sheikheldin, S. Y., Cardwell, T. J., Cattrall, R. W., Luque de Castro, M. D., & Kolev, S. D.: Determination of Henry’s law constants of phenols by pervaporation-flow injection analysis, Environ. Sci. Technol., 35, 178–181, doi:10.1021/ES001406E (2001).
Shiu, W.-Y., Ma, K.-C., Varhaníčková, D., & Mackay, D.: Chlorophenols and alkylphenols: A review and correlation of environmentally relevant properties and fate in an evaluative environment, Chemosphere, 29, 1155–1224, doi:10.1016/0045-6535(94)90252-6 (1994).
Tabai, S., Rogalski, M., Solimando, R., & Malanowski, S. K.: Activity coefficients of chlorophenols in water at infinite dilution, J. Chem. Eng. Data, 42, 1147–1150, doi:10.1021/JE960336H (1997).
Zhang, X., Brown, T. N., Wania, F., Heimstad, E. S., & Goss, K.-U.: Assessment of chemical screening outcomes based on different partitioning property estimation methods, Environ. Int., 36, 514–520, doi:10.1016/J.ENVINT.2010.03.010 (2010).

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

11)	Measured at high temperature and extrapolated to T^⊖ = 298.15 K.
12)	Value at T = 293 K.
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.
187)	Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
288)	Data taken from the supplement.
289)	Calculated using the EPI Suite (v4.0) method.
290)	Calculated using the SPARC (v4.2) method.
291)	Calculated using the COSMOtherm (v2.1) method.
292)	Calculated using the ABSOLV (ADMEBoxes v4.1) method.
299)	Value given here as quoted by Staudinger and Roberts (1996).
418)	Value at T = 281 K.
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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