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 Please do not cite the old paper anymore.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) → Ketones (RCOR) → 4'-methylacetophenone

FORMULA:	C₉H₁₀O
CAS RN:	122-00-9
STRUCTURE (FROM NIST):
InChIKey:	GNKZMNRKLCTJAY-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.8	8400	Ji et al. (2008)	M
1.1		Abraham et al. (1994a)	R
4.3		Abney (2021)	Q	401)
1.2		Hilal et al. (2008)	Q
1.2		Yaffe et al. (2003)	Q	249) 250)
9.5×10⁻¹		English and Carroll (2001)	Q	231) 261)
3.8×10⁻¹		Nirmalakhandan et al. (1997)	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

Abney, C. A.: Predicting Henry’s Law constants of volatile organic compounds present in bourbon using molecular simulations, Master’s thesis, University of Louisville, Kentucky, USA, doi:10.18297/etd/3440 (2021).
Abraham, M. H., Andonian-Haftvan, J., Whiting, G. S., Leo, A., & Taft, R. S.: Hydrogen bonding. Part 34. The factors that influence the solubility of gases and vapours in water at 298 K, and a new method for its determination, J. Chem. Soc. Perkin Trans. 2, pp. 1777–1791, doi:10.1039/P29940001777 (1994a).
English, N. J. & Carroll, D. G.: Prediction of Henry’s law constants by a quantitative structure property relationship and neural networks, J. Chem. Inf. Comput. Sci., 41, 1150–1161, doi:10.1021/CI010361D (2001).
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).
Ji, C., Day, S. E., Ortega, S. A., & Beall, G. W.: Henry’s law constants of some aromatic aldehydes and ketones measured by an internal standard method, J. Chem. Eng. Data, 53, 1093–1097, doi:10.1021/JE700612B (2008).
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).
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

231)	English and Carroll (2001) provide several calculations. Here, the preferred value with explicit inclusion of hydrogen bonding parameters from a neural network is shown.
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.
261)	Value from the validation dataset.
401)	Calculated for an aqueous solution containing 60 % ethanol by volume as the solvent.

The numbers of the notes are the same as in Sander (2023). References cited in the notes can be found here.

* * *

Search Henry's Law Database

* * *

Convert Henry's Law Constants

	Convert:

Henry's Law Constants

www.henrys-law.org

Rolf Sander

Home