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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 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-methyl-4,6-dinitrophenol

FORMULA:C7H6N2O5
TRIVIAL NAME: 6-methyl-2,4-dinitrophenol; 4,6-dinitro-o-cresol; DNOC
CAS RN:534-52-1
STRUCTURE
(FROM NIST):
InChIKey:ZXVONLUNISGICL-UHFFFAOYSA-N

Hcp d ln Hcp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
4.3×101 Tremp et al. 1993 M 9)
7.0 Warner et al. 1980 M
9.2×101 Mackay et al. 2006d V
2.3×101 Schwarzenbach et al. 1988 V 9)
9.1×101 Suntio et al. 1988 V 9)
7.0 Shen 1982 C
3.2×102 Zhang et al. 2010 Q 107) 108)
2.3×103 Zhang et al. 2010 Q 107) 109)
1.9×101 Zhang et al. 2010 Q 107) 110)
7.2×102 Zhang et al. 2010 Q 107) 111)
5400 Kühne et al. 2005 Q
4200 Kühne et al. 2005 ?

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.
  • 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.
  • Schwarzenbach, R. P., Stierli, R., Folsom, B. R., and Zeyer, J.: Compound properties relevant for assessing the environmental partitioning of nitrophenols, Environ. Sci. Technol., 22, 83-92, doi:10.1021/ES00166A009, 1988.
  • Shen, T. T.: Estimation of organic compound emissions from waste lagoons, J. Air Pollut. Control Assoc., 32, 79-82, doi:10.1080/00022470.1982.10465374, 1982.
  • 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.
  • Warner, H. P., Cohen, J. M., and Ireland, J. C.: Determination of Henry's law constants of selected priority pollutants, Tech. rep., U.S. EPA, Municipal Environmental Research Laboratory, Wastewater Research Division, Cincinnati, Ohio, 45268, USA, 1980.
  • 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.

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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