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 Please do not cite the old paper anymore.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) → chlordane

FORMULA:	C₁₀H₆Cl₈
CAS RN:	57-74-9
STRUCTURE (FROM NIST):
InChIKey:	BIWJNBZANLAXMG-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.8×10⁻¹		Fendinger et al. (1989)	M	73)
1.2×10⁻¹		Fendinger et al. (1989)	M	647)
2.1×10⁻¹		Warner et al. (1980)	M
1.1×10⁻¹		Suntio et al. (1988)	V	12)
1.1×10⁻³		Barcelo and Hennion (1997)	X	569)
2.0×10⁻¹		Suntio et al. (1988)	C
1.1×10⁻¹		Suntio et al. (1988)	C
1.0×10⁻¹		Ryan et al. (1988)	C
2.1×10⁻¹		Shen (1982)	C
1.3×10⁻¹		Keshavarz et al. (2022)	Q
3.6×10⁻²		Duchowicz et al. (2020)	Q	185)
1.4×10⁻¹		Zhang et al. (2010)	Q	288) 289)
4.8×10⁻²		Zhang et al. (2010)	Q	288) 290)
2.4×10¹		Zhang et al. (2010)	Q	288) 291)
1.5		Zhang et al. (2010)	Q	288) 292)
2.1×10⁻⁴		Goodarzi et al. (2010)	Q	570) 571)
5.3×10⁻²		Hilal et al. (2008)	Q
2.0×10⁻¹		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

Barcelo, D. & Hennion, M. C.: Trace Determination of Pesticides and Their Degradation Products in Water, Elsevier Science, Amsterdam, ISBN 9780444818423 (1997).
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).
Fendinger, N. J., Glotfelty, D. E., & Freeman, H. P.: Comparison of two experimental techniques for determining air/water Henry’s law constants, Environ. Sci. Technol., 23, 1528–1531, doi:10.1021/ES00070A013 (1989).
Goodarzi, M., Ortiz, E. V., Coelho, L. D. S., & Duchowicz, P. R.: Linear and non-linear relationships mapping the Henry’s law parameters of organic pesticides, Atmos. Environ., 44, 3179–3186, doi:10.1016/J.ATMOSENV.2010.05.025 (2010).
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).
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).
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).
Shen, T. T.: Estimation of organic compound emissions from waste lagoons, J. Air Pollut. Control Assoc., 32, 79–82, doi:10.1080/00022470.1982.10465374 (1982).
Suntio, L. R., Shiu, W. Y., Mackay, D., Seiber, J. N., & Glotfelty, D.: Critical review of Henry’s law constants for pesticides, Rev. Environ. Contam. Toxicol., 103, 1–59, doi:10.1007/978-1-4612-3850-8_1 (1988).
Warner, H. P., Cohen, J. M., & Ireland, J. C.: Determination of Henry’s law constants of selected priority pollutants, Tech. rep., U.S. EPA, Municipal Environmental Research Laboratory, Wastewater Research Division, Cincinnati, Ohio, 45268, USA (1980).
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

12)	Value at T = 293 K.
21)	Several references are given in the list of Henry's law constants but not assigned to specific species.
73)	Value at T = 296 K.
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.
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.
569)	Value given here as quoted by Goodarzi et al. (2010).
570)	Goodarzi et al. (2010) compared several QSPR methods and found that the Levenberg-Marquardt algorithm with Bayesian regularization produces the best results. Values obtained with other methods can be found in their supplement.
571)	Value from the validation set.
647)	Measured with the wetted-wall column at room temperature.

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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