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 Please do not cite the old paper anymore.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) → Esters (RCOOR) → methyl 2-methylpropanoate

FORMULA:	C₅H₁₀O₂
TRIVIAL NAME:	methyl isobutyrate
CAS RN:	547-63-7
STRUCTURE (FROM NIST):
InChIKey:	BHIWKHZACMWKOJ-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
2.6×10⁻²	5600	Brockbank (2013)	L	1)
2.6×10⁻²	5500	Plyasunov et al. (2004)	L
3.3×10⁻²	5700	Bagno et al. (1991)	T	475)
	5700	Della Gatta et al. (1981)	T

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

Bagno, A., Lucchini, V., & Scorrano, G.: Thermodynamics of protonation of ketones and esters and energies of hydration of their conjugate acids, J. Phys. Chem., 95, 345–352, doi:10.1021/J100154A063 (1991).
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).
Della Gatta, G., Stradella, L., & Venturello, P.: Enthalpies of solvation in cyclohexane and in water for homologous aliphatic ketones and esters, J. Solution Chem., 10, 209–220, doi:10.1007/BF00653098 (1981).
Plyasunov, A. V., Plyasunova, N. V., & Shock, E. L.: Group contribution values for the thermodynamic functions of hydration of aliphatic esters at 298.15 K, 0.1 MPa, J. Chem. Eng. Data, 49, 1152–1167, doi:10.1021/JE049850A (2004).

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.
475)	Calculated under the assumption that ∆G and ∆H are based on [mol L⁻¹] and [atm] as the standard states.

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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