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 Please do not cite the old paper anymore.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 → Hydrocarbons (C, H) → Terpenes and terpenoids → 7-methyl-3-methylene-1,6-octadiene

FORMULA:	C₁₀H₁₆
TRIVIAL NAME:	myrcene
CAS RN:	123-35-3
STRUCTURE (FROM NIST):
InChIKey:	UAHWPYUMFXYFJY-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
4.0×10⁻⁴		Plyasunov and Shock (2000)	L
3.6×10⁻⁴		Schuhfried et al. (2015)	M
8.7×10⁻⁴		Fichan et al. (1999)	M
1.5×10⁻⁴		Duchowicz et al. (2020)	V	187)
1.1×10⁻⁴		HSDB (2015)	V
1.6×10⁻⁴		Copolovici and Niinemets (2005)	V
7.2×10⁻⁴	2800	van Roon et al. (2005)	V
1.6×10⁻⁴		Niinemets and Reichstein (2002)	V
1.3×10⁻⁴		Dupeux et al. (2022)	Q	260)
7.1×10⁻⁴		Duchowicz et al. (2020)	Q
1.6×10⁻⁴		Raventos-Duran et al. (2010)	Q	244) 272)
6.2×10⁻⁵		Raventos-Duran et al. (2010)	Q	245)
2.0×10⁻⁵		Raventos-Duran et al. (2010)	Q	246)

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

Copolovici, L. O. & Niinemets, U.: Temperature dependencies of Henry’s law constants and octanol/water partition coefficients for key plant volatile monoterpenoids, Chemosphere, 61, 1390–1400, doi:10.1016/J.CHEMOSPHERE.2005.05.003 (2005).
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).
Fichan, I., Larroche, C., & Gros, J. B.: Water solubility, vapor pressure, and activity coefficients of terpenes and terpenoids, J. Chem. Eng. Data, 44, 56–62, doi:10.1021/JE980070+ (1999).
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).
Niinemets, U. & Reichstein, M.: A model analysis of the effects of nonspecific monoterpenoid storage in leaf tissues on emission kinetics and composition in Mediterranean sclerophyllous Quercus species, Global Biogeochem. Cycles, 16, 1110, doi:10.1029/2002GB001927 (2002).
Plyasunov, A. V. & Shock, E. L.: Thermodynamic functions of hydration of hydrocarbons at 298.15K and 0.1MPa, Geochim. Cosmochim. Acta, 64, 439–468, doi:10.1016/S0016-7037(99)00330-0 (2000).
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).
Schuhfried, E., Aprea, E., Märk, T. D., & Biasioli, F.: Refined measurements of Henry’s law constant of terpenes with inert gas stripping coupled with PTR-MS, Water Air Soil Pollut., 226, 120, doi:10.1007/S11270-015-2337-2 (2015).
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.
244)	Calculated using the GROMHE model.
245)	Calculated using the SPARC approach.
246)	Calculated using the HENRYWIN method.
260)	Calculated using the COSMO-RS 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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