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 Please do not cite the old paper anymore.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 nitrogen (N) → Heterocycles with oxygen and nitrogen (C, H, O, N) → 1-oxa-4-azacyclohexane

FORMULA:	C₄H₉NO
TRIVIAL NAME:	morpholine
CAS RN:	110-91-8
STRUCTURE (FROM NIST):
InChIKey:	YNAVUWVOSKDBBP-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
1.9×10²	7800	Nguyen (2013)	M	11)
8.5		Duchowicz et al. (2020)	V	187)
8.2		HSDB (2015)	V
7.3×10¹	8400	Cabani et al. (1975a)	T
2.2×10¹		Duchowicz et al. (2020)	Q
1.6×10²		Hilal et al. (2008)	Q
8.1×10¹		Modarresi et al. (2007)	Q	68)
9.5×10¹		English and Carroll (2001)	Q	231) 275)
1.0×10¹		Nirmalakhandan et al. (1997)	Q
4.2×10¹		Yaws (1999)	?	12) 21)

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

Cabani, S., Conti, G., Giannessi, D., & Lepori, L.: Thermodynamic study of aqueous dilute solutions of organic compounds. Part 3. – Morpholines and piperazines, J. Chem. Soc. Faraday Trans. 1, 71, 1154–1160, doi:10.1039/F19757101154 (1975a).
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).
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).
HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), URL https://www.nlm.nih.gov/toxnet/Accessing_HSDB_Content_from_PubChem.html (2015).
Modarresi, H., Modarress, H., & Dearden, J. C.: QSPR model of Henry’s law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach, Chemosphere, 66, 2067–2076, doi:10.1016/J.CHEMOSPHERE.2006.09.049 (2007).
Nguyen, T.: Amine Volatility in CO₂ Capture, Ph.D. thesis, The University of Texas at Austin, USA, URL https://rochelle.che.utexas.edu/files/2015/02/Nguyen-2013-Amine-Volatility-in-CO2-Capture.pdf (2013).
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).
Yaws, C. L.: Chemical Properties Handbook, McGraw-Hill, Inc., ISBN 0070734011 (1999).

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

11)	Measured at high temperature and extrapolated to T^⊖ = 298.15 K.
12)	Value at T = 293 K.
21)	Several references are given in the list of Henry's law constants but not assigned to specific species.
68)	Modarresi et al. (2007) use different descriptors for their calculations. They conclude that a genetic algorithm/radial basis function network (GA/RBFN) is the best QSPR model. Only these results are shown here.
187)	Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
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.
275)	Value from the test dataset.

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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