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 Please do not cite the old paper anymore.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) → Alcohols (ROH) → 2,3-dimethyl-1-butanol

FORMULA:	C₆H₁₄O
CAS RN:	19550-30-2
STRUCTURE (FROM NIST):
InChIKey:	SXSWMAUXEHKFGX-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.7×10⁻¹		Wang et al. (2017)	Q	81) 239)
9.1×10⁻¹		Wang et al. (2017)	Q	81) 240)
5.1×10⁻¹		Wang et al. (2017)	Q	81) 241)
8.2×10⁻¹		Yaws et al. (1997)	Q
4.2×10⁻¹		Suzuki et al. (1992)	Q	233) 405)
4.7×10⁻¹		Nirmalakhandan and Speece (1988)	Q

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

Nirmalakhandan, N. N. & Speece, R. E.: QSAR model for predicting Henry’s constant, Environ. Sci. Technol., 22, 1349–1357, doi:10.1021/ES00176A016 (1988).
Suzuki, T., Ohtaguchi, K., & Koide, K.: Application of principal components analysis to calculate Henry’s constant from molecular structure, Comput. Chem., 16, 41–52, doi:10.1016/0097-8485(92)85007-L (1992).
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., Hopper, J. R., Sheth, S. D., Han, M., & Pike, R. W.: Solubility and Henry’s law constant for alcohols in water, Waste Manage., 17, 541–547, doi:10.1016/S0956-053X(97)10057-5 (1997).

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.
233)	Calculated with a principal component analysis (PCA); see Suzuki et al. (1992) for details.
239)	Calculated using linear free energy relationships (LFERs).
240)	Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241)	Calculated using COSMOtherm.
405)	The error given by Suzuki et al. (1992) is not the difference between the observed and the calculated value, as it should be. It is unclear which of the numbers is wrong.

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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