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 Please do not cite the old paper anymore.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 sulfur (S) → Sulfur (C, H, O, N, Cl, S) → 2-propanethiol

FORMULA:	C₃H₈S
TRIVIAL NAME:	isopropyl mercaptan
CAS RN:	75-33-2
STRUCTURE (FROM NIST):
InChIKey:	KJRCEJOSASVSRA-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.3×10⁻³	3700	Brockbank (2013)	L
1.6×10⁻³	4300	Zin et al. (2016)	M	805)
1.3×10⁻³	3800	Haimi et al. (2006)	M	806)
2.2×10⁻³		Yaws et al. (2003)	V	804)
2.2×10⁻³		Yaws (2003)	X	238)
2.1×10⁻³		HSDB (2015)	Q	100)
1.8×10⁻³		Gharagheizi et al. (2012)	Q
2.3×10⁻³		Gharagheizi et al. (2010)	Q	247)
2.1×10⁻³		Hilal et al. (2008)	Q
2.9×10⁻³		Yao et al. (2002)	Q	230)
2.4×10⁻³		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).
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).
Haimi, P., Uusi-Kyyny, P., Pokki, J.-P., Aittamaa, J., & Keskinen, K. I.: Infinite dilution activity coefficient measurements by inert gas stripping method, Fluid Phase Equilib., 243, 126–132, doi:10.1016/J.FLUID.2006.02.022 (2006).
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).
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).
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).
Yaws, C. L., Bajaj, P., Singh, H., & Pike, R. W.: Solubility & Henry’s law constants for sulfur compounds in water, Chem. Eng., pp. 60–64 (2003).
Zin, R. M., Coquelet, C., Valtz, A., Abdul Mutalib, M. I., & Sabil, K. M.: Measurement of Henry’s Law constant and infinite dilution activity coefficient of isopropyl mercaptan and isobutyl mercaptan in (methyldiethanolamine (1) + water (2)) with w₁ = 0.25 and 0.50 at temperature of (298 to 348) K using inert gas stripping method, J. Chem. Thermodyn., 93, 193–199, doi:10.1016/J.JCT.2015.10.005 (2016).

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.
100)	Calculated based on the method by Meylan and Howard (1991).
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.
238)	Value given here as quoted by Gharagheizi et al. (2010).
247)	Calculated using a combination of a group contribution method and neural networks.
804)	Yaws et al. (2003) present Henry's law constants based on water solubility and vapor pressure. The water solubility is calculated using a correlation to the boiling point. For the vapor pressures, no references are provided.
805)	The data from Zin et al. (2016) were fitted to the three-parameter equation: H_s^cp= exp( −419.66332 +22034.35758/T +59.55571 ln(T)) mol m⁻³ Pa⁻¹, with T in K.
806)	The data from Haimi et al. (2006) were fitted to the three-parameter equation: H_s^cp= exp( −166.97891 +10357.07398/T +22.04420 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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