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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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References

Errata

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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 4.0) for water as solvent, Atmos. Chem. Phys., 15, 4399-4981 (2015), doi:10.5194/acp-15-4399-2015


Henry's Law ConstantsOrganic species with nitrogen (N)Nitro compounds (RNO2) → 2-(1-methylpropyl)-4,6-dinitrophenol

FORMULA:C10H12N2O5
TRIVIAL NAME: dinoseb
CAS RN:88-85-7
STRUCTURE
(FROM NIST):
InChIKey:OWZPCEFYPSAJFR-UHFFFAOYSA-N

Hcp d ln Hcp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
2.2 Tremp et al. 1993 M 9)
2.0×10−2 Suntio et al. 1988 V 9)
1.4×102 Zhang et al. 2010 Q 107) 108)
5.2×102 Zhang et al. 2010 Q 107) 109)
1.3×102 Zhang et al. 2010 Q 107) 110)
4.3×102 Zhang et al. 2010 Q 107) 111)
6400 Kühne et al. 2005 Q
1.7×103 MacBean 2012a ? 9)
7200 Kühne et al. 2005 ?
Mackay et al. 2006d W 235)

References

  • Kühne, R., Ebert, R.-U., and Schüürmann, G.: Prediction of the temperature dependency of Henry's law constant from chemical structure, Environ. Sci. Technol., 39, 6705-6711, doi:10.1021/ES050527H, 2005.
  • MacBean, C.: The Pesticide Manual, 16th Edition, Supplementary Entries - Extended, Tech. rep., British Crop Production Council, http://www.bcpcdata.com/_assets/files/PM16-supplementary-BCPC.pdf, 2012a.
  • Mackay, D., Shiu, W. Y., Ma, K. C., and Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Nitrogen and Sulfur Containing Compounds and Pesticides , CRC/Taylor & Francis Group, 2006d.
  • Suntio, L. R., Shiu, W. Y., Mackay, D., Seiber, J. N., and Glotfelty, D.: Critical review of Henry's law constants for pesticides, Rev. Environ. Contam. Toxicol., 103, 1-59, doi:10.1007/978-1-4612-3850-8_1, 1988.
  • Tremp, J., Mattrel, P., Fingler, S., and Giger, W.: Phenols and nitrophenols as tropospheric pollutants: Emissions from automobile exhausts and phase transfer in the atmosphere, Water Air Soil Pollut., 68, 113-123, doi:10.1007/BF00479396, 1993.
  • Zhang, X., Brown, T. N., Wania, F., Heimstad, E. S., and Goss, K.-U.: Assessment of chemical screening outcomes based on different partitioning property estimation methods, Environ. Int., 36, 514-520, doi:10.1016/J.ENVINT.2010.03.010, 2010.

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 (2015) for further details.

Notes

9) Value at T = 293 K.
107) Data taken from the supplement.
108) Calculated using the EPI Suite (v4.0) method.
109) Calculated using the SPARC (v4.2) method.
110) Calculated using the COSMOtherm (v2.1) method.
111) Calculated using the ABSOLV (ADMEBoxes v4.1) method.
235) Mackay et al. (2006d) list two values for dinoseb which differ by a factor of 1000. It is unclear which number is correct (if any) and the data are not reproduced here.

The numbers of the notes are the same as in Sander (2015). References cited in the notes can be found here.

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