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 Please do not cite the old paper anymore.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) → Esters (RCOOR) → ethyl 3-methylbutanoate

FORMULA:	C₇H₁₄O₂
TRIVIAL NAME:	ethyl isovalerate
CAS RN:	108-64-5
STRUCTURE (FROM NIST):
InChIKey:	PPXUHEORWJQRHJ-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.4×10⁻²	6500	Brockbank (2013)	L	1)
1.4×10⁻²	6700	Plyasunov et al. (2004)	L
1.1×10⁻²	5900	Wieland et al. (2015)	M	515)
1.4×10⁻²		Duchowicz et al. (2020)	V	187)
2.2×10⁻²		Dupeux et al. (2022)	Q	260)
3.3×10⁻²		Duchowicz et al. (2020)	Q
2.5×10⁻²		Raventos-Duran et al. (2010)	Q	244) 272)
1.6×10⁻²		Raventos-Duran et al. (2010)	Q	245)
2.0×10⁻²		Raventos-Duran et al. (2010)	Q	246)
1.6×10⁻²		Hilal et al. (2008)	Q
2.8×10⁻²		Modarresi et al. (2007)	Q	68)
1.5×10⁻²		Yao et al. (2002)	Q	230)
1.6×10⁻²		Yaws (1999)	?	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).
Dupeux, T., Gaudin, T., Marteau-Roussy, C., Aubry, J.-M., & Nardello-Rataj, V.: COSMO-RS as an effective tool for predicting the physicochemical properties of fragrance raw materials, Flavour Fragrance J., 37, 106–120, doi:10.1002/FFJ.3690 (2022).
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).
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).
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).
Wieland, F., Neff, A., Gloess, A. N., Poisson, L., Atlan, S., Larrain, D., Prêtre, D., Blank, I., & Yeretzian, C.: Temperature dependence of Henry’s law constants: An automated, high-throughput gas stripping cell design coupled to PTR-ToF-MS, Int. J. Mass Spectrom., 387, 69–77, doi:10.1016/J.IJMS.2015.07.015 (2015).
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

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.
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.
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.
244)	Calculated using the GROMHE model.
245)	Calculated using the SPARC approach.
246)	Calculated using the HENRYWIN method.
260)	Calculated using the COSMO-RS method.
272)	Value from the validation dataset.
515)	The data from Wieland et al. (2015) were fitted to the three-parameter equation: H_s^cp= exp( 34.46832 +3269.29552/T −8.76905 ln(T)) mol m⁻³ Pa⁻¹, with T in K.

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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