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 Please do not cite the old paper anymore.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 → Hydrocarbons (C, H) → Cycloalkanes → trans-1,2-dimethylcyclohexane

FORMULA:	C₆H₁₀(CH₃)₂
CAS RN:	6876-23-9
STRUCTURE (FROM NIST):
InChIKey:	KVZJLSYJROEPSQ-HTQZYQBOSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.6×10⁻⁵	4000	Brockbank (2013)	L	1)
1.6×10⁻⁵	4300	Dohányosová et al. (2004)	M	303)
1.8×10⁻⁵		Duchowicz et al. (2020)	V	187)
5.7×10⁻⁶		Abraham and Acree (2007)	V
1.3×10⁻⁵		Mackay et al. (1993)	V
1.6×10⁻⁵		Yaws (2003)	X	238)
5.5×10⁻⁴		Duchowicz et al. (2020)	Q
9.5×10⁻⁶		Gharagheizi et al. (2012)	Q
1.4×10⁻⁵		Gharagheizi et al. (2010)	Q	247)
	4300	Kühne et al. (2005)	Q
	4600	Kühne et al. (2005)	?
1.6×10⁻⁵		Yaws (1999)	?	21)
2.1×10⁻⁵		Yaws and Yang (1992)	?	21)
		Haynes (2014)	W	304)

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. & Acree, Jr., W. E.: Prediction of gas to water partition coefficients from 273 to 373 K using predicted enthalpies and heat capacities of hydration, Fluid Phase Equilib., 262, 97–110, doi:10.1016/J.FLUID.2007.08.011 (2007).
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).
Dohányosová, P., Sarraute, S., Dohnal, V., Majer, V., & Costa Gomes, M.: Aqueous solubility and related thermodynamic functions of nonaromatic hydrocarbons as a function of molecular structure, Ind. Eng. Chem. Res., 43, 2805–2815, doi:10.1021/IE030800T (2004).
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).
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).
Haynes, W. M.: CRC Handbook of Chemistry and Physics, 95th Edition (Internet Version 2015), Taylor and Francis Group, doi:10.1201/b17118 (2014).
Kühne, R., Ebert, R.-U., & Schüürmann, G.: Prediction of the temperature dependency of Henry’s law constant from chemical structure, Environ. Sci. Technol., 39, 6705–6711, doi:10.1021/ES050527H (2005).
Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Volatile Organic Chemicals, Lewis Publishers, Boca Raton, ISBN 0873719735 (1993).
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. & Yang, H.-C.: Henry’s law constant for compound in water, in: Thermodynamic and Physical Property Data, edited by Yaws, C. L., pp. 181–206, Gulf Publishing Company, Houston, TX, ISBN 0884150313 (1992).

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.
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).
247)	Calculated using a combination of a group contribution method and neural networks.
303)	The data from Dohányosová et al. (2004) were fitted to the three-parameter equation: H_s^cp= exp( −369.42853 +19642.40603/T +51.34116 ln(T)) mol m⁻³ Pa⁻¹, with T in K.
304)	Haynes (2014) refers to Mackay and Shiu (1981), but that article lists this value for 1,4-dimethylcyclohexane, not for 1,2-dimethylcyclohexane.

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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