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 Please do not cite the old paper anymore.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) → Heterocycles with oxygen → 2,5-dimethyltetrahydrofuran

FORMULA:	(CH₃)₂C₄H₆O
CAS RN:	1003-38-9
STRUCTURE (FROM NIST):
InChIKey:	OXMIDRBAFOEOQT-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
5.5×10⁻²	6800	Cabani et al. (1971b)	T
1.6×10⁻²		Raventos-Duran et al. (2010)	Q	244) 272)
7.8×10⁻²		Raventos-Duran et al. (2010)	Q	245)
6.2×10⁻²		Raventos-Duran et al. (2010)	Q	246)
3.1×10⁻²		Hilal et al. (2008)	Q
2.5×10⁻²		Modarresi et al. (2007)	Q	68)
7.9×10⁻²		English and Carroll (2001)	Q	231) 232)

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., & Lepori, L.: Thermodynamic study on aqueous dilute solutions of organic compounds. Part 2. – Cyclic ethers, Trans. Faraday Soc., 67, 1943–1950, doi:10.1039/TF9716701943 (1971b).
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).
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).
Raventos-Duran, T., Camredon, M., Valorso, R., Mouchel-Vallon, C., & Aumont, B.: Structure-activity relationships to estimate the effective Henry’s law constants of organics of atmospheric interest, Atmos. Chem. Phys., 10, 7643–7654, doi:10.5194/ACP-10-7643-2010 (2010).

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

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.
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.
232)	Value from the training dataset.
244)	Calculated using the GROMHE model.
245)	Calculated using the SPARC approach.
246)	Calculated using the HENRYWIN method.
272)	Value from the validation 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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