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 Please do not cite the old paper anymore.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) → Ethers (ROR) → 2-methoxy-4-(2-propenyl)-phenol

FORMULA:	C₁₀H₁₂O₂
TRIVIAL NAME:	eugenol
CAS RN:	97-53-0
STRUCTURE (FROM NIST):
InChIKey:	RRAFCDWBNXTKKO-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
9.2		McFall et al. (2020)	M
5.0		Duchowicz et al. (2020)	V	187)
6.9		Martins et al. (2017)	V	316)
5.1		HSDB (2015)	V
7.2	9700	van Roon et al. (2005)	V
3.9		Dupeux et al. (2022)	Q	260)
3.5×10⁻¹		Abney (2021)	Q	401)
2.0×10¹		Duchowicz et al. (2020)	Q
5.7		McFall et al. (2020)	Q	476)

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

Abney, C. A.: Predicting Henry’s Law constants of volatile organic compounds present in bourbon using molecular simulations, Master’s thesis, University of Louisville, Kentucky, USA, doi:10.18297/etd/3440 (2021).
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).
Dupeux, T., Gaudin, T., Marteau-Roussy, C., Aubry, J.-M., & Nardello-Rataj, V.: COSMO-RS as an effective tool for predicting the physicochemical properties of fragrance raw materials, Flavour Fragrance J., 37, 106–120, doi:10.1002/FFJ.3690 (2022).
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).
Martins, M. A. R., Silva, L. P., Ferreira, O., Schröder, B., Coutinho, J. A. P., & Pinho, S. P.: Terpenes solubility in water and their environmental distribution, J. Mol. Liq., 241, 996–1002, doi:10.1016/J.MOLLIQ.2017.06.099 (2017).
McFall, A. S., Johnson, A. W., & Anastasio, C.: Air–water partitioning of biomass-burning phenols and the effects of temperature and salinity, Environ. Sci. Technol., 54, 3823–3830, doi:10.1021/ACS.EST.9B06443 (2020).
van Roon, A., Parsons, J. R., Kloeze, A. M. T., & Govers, H. A. J.: Fate and transport of monoterpenes through soils. Part I. Prediction of temperature dependent soil fate model input-parameters, Chemosphere, 61, 599–609, doi:10.1016/J.CHEMOSPHERE.2005.02.081 (2005).

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

187)	Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
260)	Calculated using the COSMO-RS method.
316)	Values for the Henry's law constants shown in Fig. 3 of Martins et al. (2017) were obtained from Simão Pinho (personal communication, 2022).
401)	Calculated for an aqueous solution containing 60 % ethanol by volume as the solvent.
476)	Calculated using the experimental value adjusted (EVA) method; see McFall et al. (2020) for details.

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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