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 Please do not cite the old paper anymore.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 → β-pinene

FORMULA:	C₁₀H₁₆
CAS RN:	127-91-3
STRUCTURE (FROM NIST):
InChIKey:	WTARULDDTDQWMU-UHFFFAOYSA-N

$H_{s}^{cp}$	$d ln H_{s}^{cp} / d (1/ T)$	References	Type	Notes
[mol/(m³Pa)]	[K]
2.1×10⁻⁴		Plyasunov and Shock (2000)	L
1.6×10⁻⁴		Helburn et al. (2008)	M
1.5×10⁻⁴	4500	Copolovici and Niinemets (2005)	M
4.9×10⁻⁴		Karl et al. (2003)	M	88)
4.7×10⁻⁵		Falk et al. (1990)	M	14)
1.5×10⁻⁴		Copolovici and Niinemets (2005)	V
1.5×10⁻⁴		Niinemets and Reichstein (2002)	V
4.3×10⁻⁴		Dupeux et al. (2022)	Q	260)
4.5×10⁻⁴		Wang et al. (2017)	Q	81) 239)
3.2×10⁻⁵		Wang et al. (2017)	Q	81) 240)
1.1×10⁻³		Wang et al. (2017)	Q	81) 241)
6.2×10⁻⁵		HSDB (2015)	Q	100)

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).
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).
Falk, A., Gullstrand, E., Löf, A., & Wigaeus-Hjelm, E.: Liquid/air partition coefficients of four terpenes, Br. J. Ind. Med., 47, 62–64, doi:10.1136/OEM.47.1.62 (1990).
Helburn, R., Albritton, J., Howe, G., Michael, L., & Franke, D.: Henry’s law constants for fragrance and organic solvent compounds in aqueous industrial surfactants, J. Chem. Eng. Data, 53, 1071–1079, doi:10.1021/JE700418A (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).
Karl, T., Yeretzian, C., Jordan, A., & Lindinger, W.: Dynamic measurements of partition coefficients using proton-transfer-reaction mass spectrometry (PTR-MS), Int. J. Mass Spectrom., 223-224, 383–395, doi:10.1016/S1387-3806(02)00927-2 (2003).
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).
Wang, C., Yuan, T., Wood, S. A., Goss, K.-U., Li, J., Ying, Q., & Wania, F.: Uncertain Henry’s law constants compromise equilibrium partitioning calculations of atmospheric oxidation products, Atmos. Chem. Phys., 17, 7529–7540, doi:10.5194/ACP-17-7529-2017 (2017).

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

14)	Value at T = 310 K.
81)	Value at T = 288 K.
88)	Value at T = 295 K.
100)	Calculated based on the method by Meylan and Howard (1991).
239)	Calculated using linear free energy relationships (LFERs).
240)	Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC).
241)	Calculated using COSMOtherm.
260)	Calculated using the COSMO-RS method.

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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