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 Please do not cite the old paper anymore.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) → Carboxylic acids (RCOOH) and peroxy carboxylic acids (RCOOOH) → 3-methylbutanoic acid

FORMULA:	(CH₃)₂CHCH₂COOH
TRIVIAL NAME:	isovaleric acid
CAS RN:	503-74-2
STRUCTURE (FROM NIST):
InChIKey:	GWYFCOCPABKNJV-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
2.7×10¹		Kim and Kim (2016)	M
1.1×10¹		von Hartungen et al. (2004)	M
1.2×10¹		Khan et al. (1995)	M
1.2×10¹		Khan and Brimblecombe (1992)	M
1.2×10¹		Amoore and Buttery (1978)	M
1.6		Mackay et al. (2006c)	V
1.6		Mackay et al. (1995)	V
7.3		Amoore and Buttery (1978)	V
1.1×10¹		Yaws (2003)	X	12) 238)
1.2×10¹		Keshavarz et al. (2022)	Q
2.1×10¹		Duchowicz et al. (2020)	Q	300)
8.5		Wang et al. (2017)	Q	81) 239)
6.8×10¹		Wang et al. (2017)	Q	81) 240)
1.7×10¹		Wang et al. (2017)	Q	81) 241)
2.2×10¹		Gharagheizi et al. (2012)	Q
9.9		Raventos-Duran et al. (2010)	Q	243) 244)
3.9×10¹		Raventos-Duran et al. (2010)	Q	245)
7.8		Raventos-Duran et al. (2010)	Q	246)
8.4		Gharagheizi et al. (2010)	Q	247)
2.8×10¹		Hilal et al. (2008)	Q
2.0×10¹		Modarresi et al. (2007)	Q	68)
4.8×10¹		Yao et al. (2002)	Q	230)
1.4×10¹		English and Carroll (2001)	Q	231) 232)
1.2×10¹		Duchowicz et al. (2020)	?	21) 186)
7.0		Yaws (1999)	?	12) 21)
1.2×10¹		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., 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).
Amoore, J. E. & Buttery, R. G.: Partition coefficient and comparative olfactometry, Chem. Senses Flavour, 3, 57–71, doi:10.1093/CHEMSE/3.1.57 (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).
English, N. J. & Carroll, D. G.: Prediction of Henry’s law constants by a quantitative structure property relationship and neural networks, J. Chem. Inf. Comput. Sci., 41, 1150–1161, doi:10.1021/CI010361D (2001).
Gharagheizi, F., Abbasi, R., & Tirandazi, B.: Prediction of Henry’s law constant of organic compounds in water from a new group-contribution-based model, Ind. Eng. Chem. Res., 49, 10 149–10 152, doi:10.1021/IE101532E (2010).
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).
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).
Khan, I. & Brimblecombe, P.: Henry’s law constants of low molecular weight (<130) organic acids, J. Aerosol Sci., 23, S897–S900, doi:10.1016/0021-8502(92)90556-B (1992).
Khan, I., Brimblecombe, P., & Clegg, S. L.: Solubilities of pyruvic acid and the lower (C₁-C₆) carboxylic acids. Experimental determination of equilibrium vapour pressures above pure aqueous and salt solutions, J. Atmos. Chem., 22, 285–302, doi:10.1007/BF00696639 (1995).
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).
Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Oxygen, Nitrogen, and Sulfur Containing Compounds, Lewis Publishers, Boca Raton, ISBN 1566700353 (1995).
Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Oxygen Containing Compounds, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006c).
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).
von Hartungen, E., Wisthaler, A., Mikoviny, T., Jaksch, D., Boscaini, E., Dunphy, P. J., & Märk, T. D.: Proton-transfer-reaction mass spectrometry (PTR-MS) of carboxylic acids. Determination of Henry’s law constants and axillary odour investigations, Int. J. Mass Spectrom., 239, 243–248, doi:10.1016/J.IJMS.2004.09.009 (2004).
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).
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).
Yaws, C. L.: Yaws’ Handbook of Thermodynamic and Physical Properties of Chemical Compounds, Knovel: Norwich, NY, USA, ISBN 1591244447 (2003).

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.
186)	Experimental value, 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.
231)	English and Carroll (2001) provide several calculations. Here, the preferred value with explicit inclusion of hydrogen bonding parameters from a neural network is shown.
232)	Value from the training dataset.
238)	Value given here as quoted by Gharagheizi et al. (2010).
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.
247)	Calculated using a combination of a group contribution method and neural networks.
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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Rolf Sander

NEW: Version 5.0.0 has been published in October 2023

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