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 Please do not cite the old paper anymore.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) → 3-octanone

FORMULA:	C₈H₁₆O
CAS RN:	106-68-3
STRUCTURE (FROM NIST):
InChIKey:	RHLVCLIPMVJYKS-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
4.3×10⁻²	6900	Brockbank (2013)	L	1)
2.9×10⁻²	5800	Wu et al. (2022a)	M	484)
7.6×10⁻²		HSDB (2015)	V
2.5×10⁻²		Wang et al. (2017)	Q	81) 239)
4.2×10⁻²		Wang et al. (2017)	Q	81) 240)
1.3×10⁻¹		Wang et al. (2017)	Q	81) 241)
6.2×10⁻²		Raventos-Duran et al. (2010)	Q	244) 272)
2.5×10⁻²		Raventos-Duran et al. (2010)	Q	245)
4.9×10⁻²		Raventos-Duran et al. (2010)	Q	246)
1.1×10⁻¹		Modarresi et al. (2007)	Q	68)

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

Brockbank, S. A.: Aqueous Henry’s law constants, infinite dilution activity coefficients, and water solubility: critically evaluated database, experimental analysis, and prediction methods, Ph.D. thesis, Brigham Young University, USA, URL https://scholarsarchive.byu.edu/etd/3691/ (2013).
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).
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).
Raventos-Duran, T., Camredon, M., Valorso, R., Mouchel-Vallon, C., & Aumont, B.: Structure-activity relationships to estimate the effective Henry’s law constants of organics of atmospheric interest, Atmos. Chem. Phys., 10, 7643–7654, doi:10.5194/ACP-10-7643-2010 (2010).
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).
Wu, S., Hayati, S. K., Kim, E., de la Mata, A. P., Harynuk, J. J., Wang, C., & Zhao, R.: Henry’s law constants and indoor partitioning of microbial volatile organic compounds, Environ. Sci. Technol., 56, 7143–7152, doi:10.1021/ACS.EST.1C07882 (2022a).

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

1)	A detailed temperature dependence with more than one parameter is available in the original publication. Here, only the temperature dependence at 298.15 K according to the van 't Hoff equation is presented.
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.
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.
244)	Calculated using the GROMHE model.
245)	Calculated using the SPARC approach.
246)	Calculated using the HENRYWIN method.
272)	Value from the validation dataset.
484)	Table S2 in the supplement of Wu et al. (2022a) contains incorrect data for 3-octanone. Here, the corrected data (Shuang Wu, personal communication, 2022) were used: 2.88×10⁻² and 1.52×10⁻² at 25 ^°C and 35 ^°C, respectively.

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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