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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-nitrotoluene

FORMULA:C6H4(NO2)CH3
CAS RN:88-72-2
STRUCTURE
(FROM NIST):
InChIKey:PLAZTCDQAHEYBI-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) Reference Type Notes
[mol/(m3Pa)] [K]
7.9×10−1 Altschuh et al. (1999) M
2.7×10−1 Mackay et al. (2006d) V
1.9×10−1 Schüürmann (2000) V
1.8×10−1 Lide and Frederikse (1995) V
2.7×10−1 Mackay et al. (1995) V
1.7×10−1 Hine and Mookerjee (1975) V
7.7×10−2 2900 Goldstein (1982) X 116)
4.2×10−1 Zhang et al. (2010) Q 107) 108)
2.4×10−1 Zhang et al. (2010) Q 107) 109)
2.5×10−1 Zhang et al. (2010) Q 107) 110)
1.8×10−1 Zhang et al. (2010) Q 107) 111)
4.2×10−1 Zhang et al. (2010) Q 107) 108)
2.4×10−1 Zhang et al. (2010) Q 107) 109)
2.2×10−1 Zhang et al. (2010) Q 107) 110)
1.8×10−1 Zhang et al. (2010) Q 107) 111)
1.4×10−1 Hilal et al. (2008) Q
4900 Kühne et al. (2005) Q
2.3 Nirmalakhandan et al. (1997) Q
5900 Kühne et al. (2005) ?
1.7×10−1 Abraham et al. (1990) ?

References

  • Abraham, M. H., Whiting, G. S., Fuchs, R., & Chambers, E. J.: Thermodynamics of solute transfer from water to hexadecane, J. Chem. Soc. Perkin Trans. 2, pp. 291–300, doi:10.1039/P29900000291 (1990).
  • Altschuh, J., Brüggemann, R., Santl, H., Eichinger, G., & 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).
  • 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).
  • Hine, J. & Mookerjee, P. K.: The intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions, J. Org. Chem., 40, 292–298, doi:10.1021/JO00891A006 (1975).
  • Kühne, R., Ebert, R.-U., & 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).
  • Lide, D. R. & Frederikse, H. P. R., eds.: CRC Handbook of Chemistry and Physics, 76th Edition, CRC Press, Inc., Boca Raton, FL (1995).
  • Mackay, D., Shiu, W. Y., & 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., & 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).
  • Nirmalakhandan, N., Brennan, R. A., & Speece, R. E.: Predicting Henry’s law constant and the effect of temperature on Henry’s law constant, Wat. Res., 31, 1471–1481, doi:10.1016/S0043-1354(96)00395-8 (1997).
  • 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).
  • Zhang, X., Brown, T. N., Wania, F., Heimstad, E. S., & 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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