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 Please do not cite the old paper anymore.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) → Polyols (R(OH)_n) → 1,2-propanediol

FORMULA:	C₃H₈O₂
TRIVIAL NAME:	propylene glycol
CAS RN:	57-55-6
STRUCTURE (FROM NIST):
InChIKey:	DNIAPMSPPWPWGF-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
2.7×10³		Burkholder et al. (2019)	L
2.7×10³		Burkholder et al. (2015)	L
7.7×10²		Duchowicz et al. (2020)	V	187)
7.6×10²		HSDB (2015)	V
2.7×10³	9500	Compernolle and Müller (2014b)	V
2.7×10³		Yaws (2003)	X	259)
2.7×10³		Yaws (2003)	X	238)
1.9×10³		Dupeux et al. (2022)	Q	260)
3.5×10²		Duchowicz et al. (2020)	Q
3.1×10²		Wang et al. (2017)	Q	81) 239)
1.0×10³		Wang et al. (2017)	Q	81) 240)
1.3×10³		Wang et al. (2017)	Q	81) 241)
3.9×10³		Gharagheizi et al. (2012)	Q
2.7×10³		Gharagheizi et al. (2010)	Q	247)
		Saxena and Hildemann (1996)	E	403) 430)

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

Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 18, JPL Publication 15-10, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2015).
Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Cappa, C., Crounse, J. D., Dibble, T. S., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Percival, C. J., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 19, JPL Publication 19-5, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2019).
Compernolle, S. & Müller, J.-F.: Henry’s law constants of polyols, Atmos. Chem. Phys., 14, 12 815–12 837, doi:10.5194/ACP-14-12815-2014 (2014b).
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).
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).
HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), URL https://www.nlm.nih.gov/toxnet/Accessing_HSDB_Content_from_PubChem.html (2015).
Saxena, P. & Hildemann, L. M.: Water-soluble organics in atmospheric particles: A critical review of the literature and application of thermodynamics to identify candidate compounds, J. Atmos. Chem., 24, 57–109, doi:10.1007/BF00053823 (1996).
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).
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

81)	Value at T = 288 K.
187)	Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
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.
247)	Calculated using a combination of a group contribution method and neural networks.
259)	Value given here as quoted by Dupeux et al. (2022).
260)	Calculated using the COSMO-RS method.
403)	Value obtained by Saxena and Hildemann (1996) using the group contribution method.
430)	Saxena and Hildemann (1996) give a range of 9.9×10² mol m⁻³ Pa⁻¹ < H_s^cp < 5.9×10⁴ mol m⁻³ Pa⁻¹.

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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