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 Please do not cite the old paper anymore.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) → Ethers (ROR) → dimethoxymethane

FORMULA:	CH₃OCH₂OCH₃
TRIVIAL NAME:	methylal
CAS RN:	109-87-5
STRUCTURE (FROM NIST):
InChIKey:	NKDDWNXOKDWJAK-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
6.1×10⁻²	4700	Brockbank (2013)	L
6.3×10⁻²	4800	Ondo and Dohnal (2007)	M	1)
6.1×10⁻²		HSDB (2015)	V
5.7×10⁻²		Pierotti et al. (1959)	X	416)
1.6×10⁻²		Keshavarz et al. (2022)	Q
4.6×10⁻¹		Duchowicz et al. (2020)	Q	185)
7.1×10⁻²		Wang et al. (2017)	Q	81) 239)
3.6×10⁻¹		Wang et al. (2017)	Q	81) 240)
6.5×10⁻²		Wang et al. (2017)	Q	81) 241)
1.2×10⁻¹		Raventos-Duran et al. (2010)	Q	243) 244)
1.6×10⁻¹		Raventos-Duran et al. (2010)	Q	245)
2.0×10⁻¹		Raventos-Duran et al. (2010)	Q	246)
2.3×10⁻¹		Hilal et al. (2008)	Q
6.9×10⁻²		Modarresi et al. (2007)	Q	68)
5.7×10⁻²		Duchowicz et al. (2020)	?	21) 186)
6.9×10⁻²		Yaws (1999)	?	12) 21)

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).
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).
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).
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).
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).
Ondo, D. & Dohnal, V.: Temperature dependence of limiting activity coefficients and Henry’s law constants of cyclic and open-chain ethers in water, Fluid Phase Equilib., 262, 121–136, doi:10.1016/J.FLUID.2007.08.013 (2007).
Pierotti, G. J., Deal, C. H., & Derr, E. L.: Activity coefficients and molecular structure, Ind. Eng. Chem., 51, 95–102, doi:10.1021/IE50589A048, (data available in supplement, document no. 5782, American Documentation Institute, Library of Congress, Washington, D.C.) (1959).
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).
Yaws, C. L.: Chemical Properties Handbook, McGraw-Hill, Inc., ISBN 0070734011 (1999).

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.
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.
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.
416)	Value given here as quoted by Hine and Mookerjee (1975).

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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