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 Please do not cite the old paper anymore.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) → Ketones (RCOR) → MCM:CO2C4CO3H

FORMULA:	C₅H₈O₄
InChIKey:	COVHHGSUFOHLBW-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.9×10⁴	12000	Wieser et al. (2023)	Q	439)
4.8×10⁴		Wang et al. (2017)	Q	81) 239)
1.3×10⁴		Wang et al. (2017)	Q	81) 240)
7.1×10¹		Wang et al. (2017)	Q	81) 241)

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

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).
Wieser, F., Sander, R., & Taraborrelli, D.: Development of a multiphase chemical mechanism to improve secondary organic aerosol formation in CAABA/MECCA (version 4.5.6-rc.1), Geosci. Model Dev. Discuss., doi:10.5194/GMD-2023-102, in review (2023).

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.
439)	Henry's law constants calculated using the GROMHE model. Temperature dependences calculated with the method of Kühne et al. (2005).

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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