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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) → 1-methyl-2,4-dinitrobenzene

FORMULA:C7H6N2O4
TRIVIAL NAME: 2,4-dinitrotoluene; 2,4-DNT
CAS RN:121-14-2
STRUCTURE
(FROM NIST):
InChIKey:RMBFBMJGBANMMK-UHFFFAOYSA-N

Hcp d ln Hcp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
1.8×102 Altschuh et al. 1999 M
1.1×101 Mackay et al. 2006d V
1.0×102 Schüürmann 2000 V
1.1×101 Mackay et al. 1995 V
6.3×101 Smith et al. 1981a V
2.1×10−1 2900 Goldstein 1982 X 116)
2.2 Mackay et al. 1995 C
3.1×10−2 Ryan et al. 1988 C
1.1×102 Zhang et al. 2010 Q 107) 108)
1.6×101 Zhang et al. 2010 Q 107) 109)
5.0 Zhang et al. 2010 Q 107) 110)
1.5×101 Zhang et al. 2010 Q 107) 111)

References

  • Altschuh, J., Brüggemann, R., Santl, H., Eichinger, G., and Piringer, O. G.: Henry's law constants for a diverse set of organic chemicals: Experimental determination and comparison of estimation methods, Chemosphere, 39, 1871-1887, doi:10.1016/S0045-6535(99)00082-X, 1999.
  • Goldstein, D. J.: Air and steam stripping of toxic pollutants, Appendix 3: Henry's law constants, Tech. Rep. EPA-68-03-002, Industrial Environmental Research Laboratory, Cincinnati, OH, USA, 1982.
  • Mackay, D., Shiu, W. Y., and Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. IV of Oxygen, Nitrogen, and Sulfur Containing Compounds , Lewis Publishers, Boca Raton, 1995.
  • 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.
  • Ryan, J. A., Bell, R. M., Davidson, J. M., and O'Connor, G. A.: Plant uptake of non-ionic organic chemicals from soils, Chemosphere, 17, 2299-2323, doi:10.1016/0045-6535(88)90142-7, 1988.
  • Schüürmann, G.: Prediction of Henry's law constant of benzene derivatives using quantum chemical continuum-solvation models, J. Comput. Chem., 21, 17-34, doi:10.1002/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5, 2000.
  • Smith, J. H., Bomberger, D. C., and Haynes, D. L.: Volatilization rates of intermediate and low volatility chemicals from water, Chemosphere, 10, 281-289, doi:10.1016/0045-6535(81)90028-X, 1981a.
  • 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

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.
116) Value given here as quoted by Staudinger and Roberts (1996).

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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