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 Please do not cite the old paper anymore.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) → Aldehydes (RCHO) → (E)-2-hexenal

FORMULA:	C₃H₇CHCHCHO
TRIVIAL NAME:	trans-2-hexenal
CAS RN:	6728-26-3
STRUCTURE (FROM NIST):
InChIKey:	MBDOYVRWFFCFHM-SNAWJCMRSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.4×10⁻¹		Karl et al. (2003)	M
9.0×10⁻¹	5700	Meynier et al. (2003)	M	38)
2.0×10⁻¹		Buttery et al. (1971)	M
2.0×10⁻¹		Meynier et al. (2003)	C
2.1×10⁻¹		Yaffe et al. (2003)	Q	249) 250)
1.7×10⁻¹		Nirmalakhandan et al. (1997)	Q
1.8×10⁻¹		Suzuki et al. (1992)	Q	233)

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

Buttery, R. G., Bomben, J. L., Guadagni, D. G., & Ling, L. C.: Some considerations of volatilities of organic flavor compounds in foods, J. Agric. Food Chem., 19, 1045–1048, doi:10.1021/JF60178A004 (1971).
Karl, T., Yeretzian, C., Jordan, A., & Lindinger, W.: Dynamic measurements of partition coefficients using proton-transfer-reaction mass spectrometry (PTR-MS), Int. J. Mass Spectrom., 223-224, 383–395, doi:10.1016/S1387-3806(02)00927-2 (2003).
Meynier, A., Garillon, A., Lethuaut, L., & Genot, C.: Partition of five aroma compounds between air and skim milk, anhydrous milk fat or full-fat cream, Lait, 83, 223–235, doi:10.1051/LAIT:2003012 (2003).
Nirmalakhandan, N., Brennan, R. A., & Speece, R. E.: Predicting Henry’s law constant and the effect of temperature on Henry’s law constant, Wat. Res., 31, 1471–1481, doi:10.1016/S0043-1354(96)00395-8 (1997).
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).
Yaffe, D., Cohen, Y., Espinosa, G., Arenas, A., & Giralt, F.: A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry’s law constant of organic compounds, J. Chem. Inf. Comput. Sci., 43, 85–112, doi:10.1021/CI025561J (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

38)	Value at T = 303 K.
233)	Calculated with a principal component analysis (PCA); see Suzuki et al. (1992) for details.
249)	Yaffe et al. (2003) present QSPR results calculated with the fuzzy ARTMAP (FAM) and with the back-propagation (BK-Pr) method. They conclude that FAM is better. Only the FAM results are shown here.
250)	Value from the training set.

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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