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 Please do not cite the old paper anymore.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 oxygen (O) → Carboxylic acids (RCOOH) and peroxy carboxylic acids (RCOOOH) → 3-methylbenzoic acid

FORMULA:	C₈H₈O₂
TRIVIAL NAME:	m-toluic acid
CAS RN:	99-04-7
STRUCTURE (FROM NIST):
InChIKey:	GPSDUZXPYCFOSQ-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
6.6		Mackay et al. (2006c)	V
1.4×10⁻¹		Mackay et al. (1995)	V
3.9×10¹		Abraham et al. (2019)	Q
2.7×10²		Wang et al. (2017)	Q	81) 239)
3.7×10²		Wang et al. (2017)	Q	81) 240)
3.6×10²		Wang et al. (2017)	Q	81) 241)
8.2×10¹		Zhang et al. (2010)	Q	288) 289)
1.2×10²		Zhang et al. (2010)	Q	288) 290)
5.1×10²		Zhang et al. (2010)	Q	288) 291)
1.1×10²		Zhang et al. (2010)	Q	288) 292)

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., Acree Jr., W. E., Hoekman, D., Leo, A. J., & Medlin, M. L.: A new method for the determination of Henry’s law constants (air–water-partition coefficients), Fluid Phase Equilib., 502, 112 300, doi:10.1016/J.FLUID.2019.112300 (2019).
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).
Wang, C., Yuan, T., Wood, S. A., Goss, K.-U., Li, J., Ying, Q., & Wania, F.: Uncertain Henry’s law constants compromise equilibrium partitioning calculations of atmospheric oxidation products, Atmos. Chem. Phys., 17, 7529–7540, doi:10.5194/ACP-17-7529-2017 (2017).
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

81)	Value at T = 288 K.
239)	Calculated using linear free energy relationships (LFERs).
240)	Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241)	Calculated using COSMOtherm.
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.

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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