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 Please do not cite the old paper anymore.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) → Aldehydes (RCHO) → 3-hydroxybenzaldehyde

FORMULA:	C₆H₄(OH)CHO
TRIVIAL NAME:	3-formylphenol
CAS RN:	100-83-4
STRUCTURE (FROM NIST):
InChIKey:	IAVREABSGIHHMO-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
3.9×10³		Gaffney and Senum (1984)	X	391)
9.6×10³		Keshavarz et al. (2022)	Q
1.8×10⁴		Duchowicz et al. (2020)	Q	300)
1.2×10³		Raventos-Duran et al. (2010)	Q	243) 244)
1.6×10⁴		Raventos-Duran et al. (2010)	Q	245)
6.2×10³		Raventos-Duran et al. (2010)	Q	246)
5.3×10³		Hilal et al. (2008)	Q
7.9×10²		Modarresi et al. (2007)	Q	68)
1.2×10³		Katritzky et al. (1998)	Q
3.0×10⁴		Nirmalakhandan et al. (1997)	Q
3.9×10³		Duchowicz et al. (2020)	?	21) 186)
3.8×10³		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).
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).
Gaffney, J. S. & Senum, G. I.: Peroxides, peracids, aldehydes, and PANs and their links to natural and anthropogenic organic sources, in: Gas-Liquid Chemistry of Natural Waters, edited by Newman, L., pp. 5–1–5–7, NTIS TIC-4500, UC-11, BNL 51757 Brookhaven National Laboratory (1984).
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).
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).
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).
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).

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.
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.
391)	Value given here as quoted by Gaffney et al. (1987).

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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