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 Please do not cite the old paper anymore.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) → Amines, amides, amino acids (C, H, O, N) → N-nitroso-N-methylurethane

FORMULA:	C₄H₈N₂O₃
TRIVIAL NAME:	N-nitroso-N-methylurethane
CAS RN:	615-53-2
STRUCTURE (FROM NIST):
InChIKey:	CAUBWLYZCDDYEF-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
3.9×10⁻¹		Mirvish et al. (1976)	M	14)
1.8		Duchowicz et al. (2020)	V	187)
1.8		HSDB (2015)	V
1.6×10¹		Duchowicz et al. (2020)	Q
3.2×10¹		Modarresi et al. (2007)	Q	68)

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

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).
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).
Mirvish, S. S., Issenberg, P., & Sornson, H. C.: Air–water and ether-water distribution of N-nitroso compounds: implications for laboratory safety, analytic methodology, and carcinogenicity for the rat esophagus, nose, and liver, J. Natl. Cancer Inst., 56, 1125–1129, doi:10.1093/JNCI/56.6.1125 (1976).
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).

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

14)	Value at T = 310 K.
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.

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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