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Henry's Law Constants

www.henrys-law.org

Rolf Sander

Atmospheric Chemistry Division

Max-Planck Institute for Chemistry
Mainz, Germany

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Henry's Law Constants

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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 Please do not cite the old paper anymore.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 → 1-methyl-4-(1-methylethenyl)-cyclohexene

FORMULA:C10H16
TRIVIAL NAME: limonene
CAS RN:138-86-3
STRUCTURE
(FROM NIST):
InChIKey:XMGQYMWWDOXHJM-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
4.7×10−4 4700 Plyasunov and Shock (2000) L
4.8×10−4 4600 Leng et al. (2013) M
2.6×10−4 Copolovici and Niinemets (2007) M
7.0×10−4 Fichan et al. (1999) M
2.4×10−4 Welke et al. (1998) M
7.0×10−4 Falk et al. (1990) M 14)
3.1×10−4 Duchowicz et al. (2020) V 187)
3.1×10−4 HSDB (2015) V
3.5×10−4 Copolovici and Niinemets (2005) V
6.4×10−4 3000 van Roon et al. (2005) V
3.5×10−4 Niinemets and Reichstein (2002) V
1.7×10−4 10000 Li et al. (1998) V
7.3×10−4 Dupeux et al. (2022) Q 260)
6.4×10−4 Duchowicz et al. (2020) Q
5.9×10−4 Wang et al. (2017) Q 81) 239)
1.1×10−4 Wang et al. (2017) Q 81) 240)
1.5×10−3 Wang et al. (2017) Q 81) 241)
1.1×10−4 Hilal et al. (2008) Q
1.9×10−4 Modarresi et al. (2007) Q 68)

Data

The first column contains Henry's law solubility constant Hscp at the reference temperature of 298.15 K.
The second column contains the temperature dependence d ln Hs 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).
  • Copolovici, L. & Niinemets, U.: Salting-in and salting-out effects of ionic and neutral osmotica on limonene and linalool Henry’s law constants and octanol/water partition coefficients, Chemosphere, 69, 621–629, doi:10.1016/J.CHEMOSPHERE.2007.02.066 (2007).
  • 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).
  • 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).
  • 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).
  • 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).
  • Leng, C., Kish, J. D., Kelley, J., Mach, M., Hiltner, J., Zhang, Y., & Liu, Y.: Temperature-dependent Henry’s law constants of atmospheric organics of biogenic origin, J. Phys. Chem. A, 117, 10 359–10 367, doi:10.1021/JP403603Z (2013).
  • Li, J., Perdue, E. M., Pavlostathis, S. G., & Araujo, R.: Physicochemical properties of selected monoterpenes, Environ. Int., 24, 353–358, doi:10.1016/S0160-4120(98)00013-0 (1998).
  • 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).
  • 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).
  • 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).
  • 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).
  • Welke, B., Ettlinger, K., & Riederer, M.: Sorption of volatile organic chemicals in plant surfaces, Environ. Sci. Technol., 32, 1099–1104, doi:10.1021/ES970763V (1998).

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.
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.
81) Value at T = 288 K.
187) Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN.
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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