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 Please do not cite the old paper anymore.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) → Esters (RCOOR) → methyl octanoate

FORMULA:	C₆H₁₃COOCH₃
CAS RN:	111-11-5
STRUCTURE (FROM NIST):
InChIKey:	JGHZJRVDZXSNKQ-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.2×10⁻²		Plyasunov et al. (2004)	L
9.9×10⁻³		Aprea et al. (2007)	M
1.3×10⁻²		Buttery et al. (1969)	M
9.6×10⁻²		Keshavarz et al. (2022)	Q
2.7×10⁻¹		Duchowicz et al. (2020)	Q	300)
1.3×10⁻²		Li et al. (2014)	Q	242)
1.2×10⁻²		Raventos-Duran et al. (2010)	Q	243) 244)
1.2×10⁻²		Raventos-Duran et al. (2010)	Q	245)
9.9×10⁻³		Raventos-Duran et al. (2010)	Q	246)
1.2×10⁻²		Hilal et al. (2008)	Q
2.2×10⁻²		Modarresi et al. (2007)	Q	68)
4.7×10⁻²		Nirmalakhandan et al. (1997)	Q
1.2×10⁻²		Suzuki et al. (1992)	Q	233)
1.1×10⁻²		Nirmalakhandan and Speece (1988)	Q
1.3×10⁻²		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

Aprea, E., Biasioli, F., Märk, T. D., & Gasperi, F.: PTR-MS study of esters in water and water/ethanol solutions: Fragmentation patterns and partition coefficients, Int. J. Mass Spectrom., 262, 114–121, doi:10.1016/J.IJMS.2006.10.016 (2007).
Buttery, R. G., Ling, L. C., & Guadagni, D. G.: Volatilities of aldehydes, ketones, and esters in dilute water solutions, J. Agric. Food Chem., 17, 385–389, doi:10.1021/JF60162A025 (1969).
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).
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).
Li, H., Wang, X., Yi, T., Xu, Z., & Liu, X.: Prediction of Henry’s law constants for organic compounds using multilayer feedforward neural networks based on linear salvation energy relationship, J. Chem. Pharm. Res., 6, 1557–1564 (2014).
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. N. & Speece, R. E.: QSAR model for predicting Henry’s constant, Environ. Sci. Technol., 22, 1349–1357, doi:10.1021/ES00176A016 (1988).
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).
Plyasunov, A. V., Plyasunova, N. V., & Shock, E. L.: Group contribution values for the thermodynamic functions of hydration of aliphatic esters at 298.15 K, 0.1 MPa, J. Chem. Eng. Data, 49, 1152–1167, doi:10.1021/JE049850A (2004).
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).
Suzuki, T., Ohtaguchi, K., & Koide, K.: Application of principal components analysis to calculate Henry’s constant from molecular structure, Comput. Chem., 16, 41–52, doi:10.1016/0097-8485(92)85007-L (1992).

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

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.
186)	Experimental value, extracted from HENRYWIN.
233)	Calculated with a principal component analysis (PCA); see Suzuki et al. (1992) for details.
242)	Temperature is not specified.
243)	Value from the training dataset.
244)	Calculated using the GROMHE model.
245)	Calculated using the SPARC approach.
246)	Calculated using the HENRYWIN method.
300)	Value from the test set for true external validation.

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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