Henry's Law Constants

Rolf Sander

NEW: Version 5.0.0 has been published in October 2023

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 Please do not cite the old paper anymore.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) → Miscellaneous → 2-methoxyethanol

FORMULA:	C₃H₈O₂
TRIVIAL NAME:	methyl cellosolve
CAS RN:	109-86-4
STRUCTURE (FROM NIST):
InChIKey:	XNWFRZJHXBZDAG-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
4.4	7500	Hiatt (2013)	M
2.2×10⁻⁴	-730	Ashworth et al. (1988)	M	42) 279) 541)
1.4×10¹		Johanson and Dynésius (1988)	M	14)
3.7×10¹	7300	Cabani et al. (1978)	T
6.8		Keshavarz et al. (2022)	Q
1.4×10¹		Duchowicz et al. (2020)	Q	185)
8.9		Wang et al. (2017)	Q	81) 239)
5.4×10¹		Wang et al. (2017)	Q	81) 240)
1.3×10¹		Wang et al. (2017)	Q	81) 241)
3.1×10¹		Raventos-Duran et al. (2010)	Q	243) 244)
2.0×10¹		Raventos-Duran et al. (2010)	Q	245)
2.5×10²		Raventos-Duran et al. (2010)	Q	246)
2.1×10¹		Hilal et al. (2008)	Q
4.0×10¹		Modarresi et al. (2007)	Q	68)
1.5×10¹		Nirmalakhandan et al. (1997)	Q
3.0×10¹		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

Ashworth, R. A., Howe, G. B., Mullins, M. E., & Rogers, T. N.: Air–water partitioning coefficients of organics in dilute aqueous solutions, J. Hazard. Mater., 18, 25–36, doi:10.1016/0304-3894(88)85057-X (1988).
Cabani, S., Mollica, V., & Lepori, L.: Thermodynamic study of dilute aqueous solutions of organic compounds. Part 5. – Open-chain saturated bifunctional compounds, J. Chem. Soc. Faraday Trans. 1, 74, 2667–2671, doi:10.1039/F19787402667 (1978).
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).
Hiatt, M. H.: Determination of Henry’s law constants using internal standards with benchmark values, J. Chem. Eng. Data, 58, 902–908, doi:10.1021/JE3010535 (2013).
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).
Johanson, G. & Dynésius, B.: Liquid/air partition coefficients of six commonly used glycol ethers, Br. J. Ind. Med., 45, 561–564, doi:10.1136/OEM.45.8.561 (1988).
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).
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).
Nirmalakhandan, N., Brennan, R. A., & Speece, R. E.: Predicting Henry’s law constant and the effect of temperature on Henry’s law constant, Wat. Res., 31, 1471–1481, doi:10.1016/S0043-1354(96)00395-8 (1997).
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).

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

14)	Value at T = 310 K.
21)	Several references are given in the list of Henry's law constants but not assigned to specific species.
42)	Fitting the temperature dependence dlnH/d(1/T) produced a very low correlation coefficient (r² < 0.5). The data should be treated with caution.
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.
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.
239)	Calculated using linear free energy relationships (LFERs).
240)	Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241)	Calculated using COSMOtherm.
243)	Value from the training dataset.
244)	Calculated using the GROMHE model.
245)	Calculated using the SPARC approach.
246)	Calculated using the HENRYWIN method.
279)	Data are taken from the report by Howe et al. (1987).
541)	Temperature dependencies in Tables 1 and 2 of Ashworth et al. (1988) are inconsistent, with 31 % difference.

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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Rolf Sander

NEW: Version 5.0.0 has been published in October 2023

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