International Journal of Thermophysics

, Volume 29, Issue 2, pp 568–585 | Cite as

Prediction of Hansen Solubility Parameters with a New Group-Contribution Method

Article

Abstract

A group-contribution method for the estimation of Hansen solubility parameters of pure organic compounds is presented. It uses two kinds of characteristic groups: first-order groups that describe the basic molecular structure of compounds and second-order groups, which are based on the conjugation theory and improve the accuracy of predictions. A large variety of characteristic groups ensure the prediction of Hansen solubility parameters for a broad series of organic compounds, including those having complex multi-ring, heterocyclic, and aromatic structures. The predictions are exclusively based on the molecular structure of compounds, and no experimental data are needed. The predicted values permit a fairly reliable selection of solvents based on the radius of a Hansen solubility parameter sphere or on a Teas parameter ternary plot. Especially designed algorithms permit the preparation of a list of new molecular structures which, if synthesized, could be the ideally suited solvents for a series of corresponding applications.

Keywords

Group-contribution method Hansen solubility parameters 

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References

  1. 1.
    Hildebrand J., Scott R.L.: Regular Solutions. Prentice-Hall, Englewood Cliffs, New Jersey (1962)Google Scholar
  2. 2.
    Hansen C.M.: J. Paint Technol. 39, 104 (1967)Google Scholar
  3. 3.
    Barton A.F.M.: Handbook of Solubility Parameters and Other Cohesion Parameters. CRC Press, Boca Raton, Florida (1983)Google Scholar
  4. 4.
    Hansen C.M.: Prog. Org. Coat. 51, 77 (2004)CrossRefGoogle Scholar
  5. 5.
    Teas J.P.: J. Paint Technol. 40, 19 (1968)Google Scholar
  6. 6.
    Hoftyzer P.J., van Krevelen D.W.: Properties of Polymers, 2nd edn. Elsevier, Amsterdam (1976)Google Scholar
  7. 7.
    van Krevelen D.W.: Properties of Polymers. Elsevier, Amsterdam (1997)Google Scholar
  8. 8.
    Hoy K.L.: Tables of Solubility Parameters. Solvent and Coatings Materials Research and Development Production, Union Carbide Corporation (1985)Google Scholar
  9. 9.
    Hoy K.L.: J. Coated Fabrics 19, 53 (1989)Google Scholar
  10. 10.
    Reid R.C., Prausnitz J.M., Sherwood T.K.: The Properties of Gases and Liquids. McGraw-Hill, New York (1977)Google Scholar
  11. 11.
    Stefanis E., Constantinou L., Panayiotou C.: Ind. Eng. Chem. Res. 43, 6253 (2004)CrossRefGoogle Scholar
  12. 12.
    Mavrovouniotis M.L.: Ind. Eng. Chem. Res. 29, 1943 (1990)CrossRefGoogle Scholar
  13. 13.
    Constantinou L., Prickett S.E., Mavrovouniotis M.L.: Ind. Eng. Chem. Res. 32, 1734 (1993)CrossRefGoogle Scholar
  14. 14.
    Hansen C.M.: Hansen Solubility Parameters: A User’s Handbook, 2nd edn. CRC Press, Taylor and Francis Group, Boca Raton Florida (2007)Google Scholar
  15. 15.
    Hansen C.M.: Hansen Solubility Parameters: A User’s Handbook. CRC Press, Boca Raton, Florida (2000)Google Scholar
  16. 16.
    L. Constantinou, E. Stefanis, C. Panayiotou, V. Vassiliades, A. Afantitis, G. Melagraki, O. Markopoulou, in Proceedings of 22nd European Symposium on Applied Thermodynamics (ESAT) (Elsinore, Denmark, 2006), pp. 316–321Google Scholar

Copyright information

© Springer Science+Business Media, LLC 2008

Authors and Affiliations

  1. 1.Department of Chemical EngineeringAristotle University of ThessalonikiThessalonikiGreece

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