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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 Please do not cite the old paper anymore.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 → Organic species with chlorine (Cl) → Oxygenated chlorocarbons (C, H, O, Cl) → 1,2,4-trichloro-3-methoxybenzene

FORMULA:C7H5Cl3O
TRIVIAL NAME: 2,3,6-trichloroanisole
CAS RN:50375-10-5
STRUCTURE
(FROM NIST):
InChIKey:OTFNCXLUCRUNCH-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
1.1×10−2 4500 Diaz et al. (2005) M
9.8×10−3 Pfeifer et al. (2001) M 733)
1.8×10−2 Hilal et al. (2008) Q
2.0×10−2 Modarresi et al. (2007) Q 68)
7.6×10−2 Meylan and Howard (1991) Q

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

  • Diaz, A., Ventura, F., & Galceran, M. T.: Determination of odorous mixed chloro-bromoanisoles in water by solid-phase micro-extraction and gas chromatography-mass detection, J. Chromatogr. A, 1064, 97–106, doi:10.1016/J.CHROMA.2004.12.027 (2005).
  • 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).
  • Meylan, W. M. & Howard, P. H.: Bond contribution method for estimating Henry’s law constants, Environ. Toxicol. Chem., 10, 1283–1293, doi:10.1002/ETC.5620101007 (1991).
  • 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).
  • Pfeifer, O., Lohmann, U., & Ballschmiter, K.: Halogenated methyl-phenyl ethers (anisoles) in the environment: Determination of vapor pressures, aqueous solubilities, Henry’s law constants, and gas/water- (Kgw), n-octanol/water- (Kow) and gas/n-octanol (Kgo) partition coefficients, Fresenius J. Anal. Chem., 371, 598–606, doi:10.1007/S002160101077 (2001).

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.
733) When comparing H in Table 4 with Kgw in Table 5 of Pfeifer et al. (2001), it can be seen that the values refer to Kgw×100 and not Kgw/100.

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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