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 Please do not cite the old paper anymore.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-nitrosodimethylamine

FORMULA:	C₂H₆N₂O
CAS RN:	62-75-9
STRUCTURE (FROM NIST):
InChIKey:	UMFJAHHVKNCGLG-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
3.9		Burkholder et al. (2019)	L
3.9		Burkholder et al. (2015)	L
2.9×10⁻¹	13000	Thompson et al. (2018)	M
4.1		Haruta et al. (2011)	M	12)
6.1	6400	Klein (1982)	M
5.2		Mirvish et al. (1976)	M	14)
3.0×10⁻¹		Mackay et al. (1995)	C
9.5		Hilal et al. (2008)	Q
3.6		Modarresi et al. (2007)	Q	68)
3.0×10⁻¹		Mackay et al. (2006d)	?

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

Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 18, JPL Publication 15-10, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2015).
Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Cappa, C., Crounse, J. D., Dibble, T. S., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Percival, C. J., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 19, JPL Publication 19-5, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2019).
Haruta, S., Jiao, W., Chen, W., Chang, A. C., & Gan, J.: Evaluating Henry’s law constant of N-Nitrosodimethylamine (NDMA), Wat. Sci. Tech., 64, 1636–1641, doi:10.2166/WST.2011.742 (2011).
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).
Klein, R. G.: Calculations and measurements on the volatility of N-nitrosamines and their aqueous solutions, Toxicology, 23, 135–147, doi:10.1016/0300-483X(82)90093-2 (1982).
Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Oxygen, Nitrogen, and Sulfur Containing Compounds, Lewis Publishers, Boca Raton, ISBN 1566700353 (1995).
Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Nitrogen and Sulfur Containing Compounds and Pesticides, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006d).
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).
Thompson, J. G., Matin, N. S., Abad, K., Onneweer, F., Bhatnagar, S., & Liu, K.: Determining the Henry’s volatility coefficient of nitrosamines in CO₂ capture solvents, Int. J. Greenhouse Gas Control, 73, 104–110, doi:10.1016/J.IJGGC.2018.04.004 (2018).

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

12)	Value at T = 293 K.
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.

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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