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 Please do not cite the old paper anymore.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 (C, H, N) → (ethylamino)-benzene

FORMULA:	C₈H₁₁N
TRIVIAL NAME:	N-ethylaniline
CAS RN:	103-69-5
STRUCTURE (FROM NIST):
InChIKey:	OJGMBLNIHDZDGS-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
8.1×10⁻¹	7900	Brockbank (2013)	L	1) 558)
1.0		Altschuh et al. (1999)	M
4.1×10⁻¹		Keshavarz et al. (2022)	Q
1.3		Duchowicz et al. (2020)	Q	185)
6.2×10⁻¹		HSDB (2015)	Q	100)
7.0×10⁻¹		Hilal et al. (2008)	Q
9.5×10⁻¹		Modarresi et al. (2007)	Q	68)
	7100	Kühne et al. (2005)	Q
6.1×10⁻¹		Yaffe et al. (2003)	Q	249) 250)
3.1		Katritzky et al. (1998)	Q
1.0		Duchowicz et al. (2020)	?	21) 186)
	7600	Kühne et al. (2005)	?

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

Altschuh, J., Brüggemann, R., Santl, H., Eichinger, G., & Piringer, O. G.: Henry’s law constants for a diverse set of organic chemicals: Experimental determination and comparison of estimation methods, Chemosphere, 39, 1871–1887, doi:10.1016/S0045-6535(99)00082-X (1999).
Brockbank, S. A.: Aqueous Henry’s law constants, infinite dilution activity coefficients, and water solubility: critically evaluated database, experimental analysis, and prediction methods, Ph.D. thesis, Brigham Young University, USA, URL https://scholarsarchive.byu.edu/etd/3691/ (2013).
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).
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).
Katritzky, A. R., Wang, Y., Sild, S., Tamm, T., & Karelson, M.: QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients, J. Chem. Inf. Comput. Sci., 38, 720–725, doi:10.1021/CI980022T (1998).
Keshavarz, M. H., Rezaei, M., & Hosseini, S. H.: A simple approach for prediction of Henry’s law constant of pesticides, solvents, aromatic hydrocarbons, and persistent pollutants without using complex computer codes and descriptors, Process Saf. Environ. Prot., 162, 867–877, doi:10.1016/J.PSEP.2022.04.045 (2022).
Kühne, R., Ebert, R.-U., & Schüürmann, G.: Prediction of the temperature dependency of Henry’s law constant from chemical structure, Environ. Sci. Technol., 39, 6705–6711, doi:10.1021/ES050527H (2005).
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).
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

1)	A detailed temperature dependence with more than one parameter is available in the original publication. Here, only the temperature dependence at 298.15 K according to the van 't Hoff equation is presented.
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.
100)	Calculated based on the method by Meylan and Howard (1991).
185)	Value from the validation set for checking whether the model is satisfactory for compounds that are absent from the training set.
186)	Experimental value, extracted from HENRYWIN.
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.
558)	Values at 298 K in Tables C2 and C5 of Brockbank (2013) are inconsistent, with 5 % difference.

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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