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 Please do not cite the old paper anymore.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) → Carboxylic acids (RCOOH) and peroxy carboxylic acids (RCOOOH) → heptanoic acid

FORMULA:	C₇H₁₄O₂
CAS RN:	111-14-8
STRUCTURE (FROM NIST):
InChIKey:	MNWFXJYAOYHMED-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.5×10¹		Kim and Kim (2016)	M
1.5×10¹		Duchowicz et al. (2020)	V	187)
9.6		Brimblecombe et al. (1992)	V
	8500	Abraham (1984)	V
	8500	Abraham (1984)	R	490)
6.1×10¹		Duchowicz et al. (2020)	Q
5.5		Wang et al. (2017)	Q	81) 239)
2.9×10¹		Wang et al. (2017)	Q	81) 240)
2.0×10¹		Wang et al. (2017)	Q	81) 241)
1.0×10¹		Gharagheizi et al. (2012)	Q
1.7×10¹		Hilal et al. (2008)	Q
1.6×10¹		Modarresi et al. (2007)	Q	68)
	7800	Kühne et al. (2005)	Q
3.0×10¹		Yaffe et al. (2003)	Q	249) 250)
6.4		Abraham (2003)	Q
2.9×10¹		Yao et al. (2002)	Q	230)
4.3		Katritzky et al. (1998)	Q
	7900	Kühne et al. (2005)	?
2.5×10¹		Yaws (1999)	?	12) 21)
1.3×10¹		Abraham et al. (1990)	?

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

Abraham, M. H.: Thermodynamics of solution of homologous series of solutes in water, J. Chem. Soc. Faraday Trans. 1, 80, 153–181, doi:10.1039/F19848000153 (1984).
Abraham, M. H.: The determination of air/water partition coefficients for alkyl carboxylic acids by a new indirect method, J. Environ. Monit., 5, 747–752, doi:10.1039/B308175C (2003).
Abraham, M. H., Whiting, G. S., Fuchs, R., & Chambers, E. J.: Thermodynamics of solute transfer from water to hexadecane, J. Chem. Soc. Perkin Trans. 2, pp. 291–300, doi:10.1039/P29900000291 (1990).
Brimblecombe, P., Clegg, S. L., & Khan, I.: Thermodynamic properties of carboxylic acids relevant to their solubility in aqueous solutions, J. Aerosol Sci., 23, S901–S904, doi:10.1016/0021-8502(92)90557-C (1992).
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).
Gharagheizi, F., Eslamimanesh, A., Mohammadi, A. H., & Richon, D.: Empirical method for estimation of Henry’s law constant of non-electrolyte organic compounds in water, J. Chem. Thermodyn., 47, 295–299, doi:10.1016/J.JCT.2011.11.015 (2012).
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).
Katritzky, A. R., Wang, Y., Sild, S., Tamm, T., & Karelson, M.: QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients, J. Chem. Inf. Comput. Sci., 38, 720–725, doi:10.1021/CI980022T (1998).
Kim, Y.-H. & Kim, K.-H.: A simple method for the accurate determination of the Henry’s law constant for highly sorptive, semivolatile organic compounds, Anal. Bioanal. Chem., 408, 775–784, doi:10.1007/S00216-015-9159-3 (2016).
Kühne, R., Ebert, R.-U., & Schüürmann, G.: Prediction of the temperature dependency of Henry’s law constant from chemical structure, Environ. Sci. Technol., 39, 6705–6711, doi:10.1021/ES050527H (2005).
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).
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).
Yaffe, D., Cohen, Y., Espinosa, G., Arenas, A., & Giralt, F.: A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry’s law constant of organic compounds, J. Chem. Inf. Comput. Sci., 43, 85–112, doi:10.1021/CI025561J (2003).
Yao, X., aand X. Zhang, M. L., Hu, Z., & Fan, B.: Radial basis function network-based quantitative structure-property relationship for the prediction of Henry’s law constant, Anal. Chim. Acta, 462, 101–117, doi:10.1016/S0003-2670(02)00273-8 (2002).
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

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.
187)	Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
230)	Yao et al. (2002) compared two QSPR methods and found that radial basis function networks (RBFNs) are better than multiple linear regression. In their paper, they provide neither a definition nor the unit of their Henry's law constants. Comparing the values with those that they cite from Yaws (1999), it is assumed that they use the variant H_v^px and the unit atm.
239)	Calculated using linear free energy relationships (LFERs).
240)	Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241)	Calculated using COSMOtherm.
249)	Yaffe et al. (2003) present QSPR results calculated with the fuzzy ARTMAP (FAM) and with the back-propagation (BK-Pr) method. They conclude that FAM is better. Only the FAM results are shown here.
250)	Value from the training set.
490)	Abraham (1984) smoothed the values from a plot of enthalpy against carbon number.

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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