Skip to main content
SpringerLink
Log in

QSPR modeling of the enthalpy of formation based on Partial Order Ranking

  • Published:
Journal of Mathematical Chemistry Aims and scope Submit manuscript

Abstract

A new predictive method based on Partial Order Ranking is introduced in the realm of the QSPR–QSAR Theory using a single descriptor as variable and which is simple enough to perform calculations by hand. Comparisons are made with a model relying on the Least Squares Method subjected to the modeling of the Enthalpy of Formation from Elements exhibed by a set of 51 hydrocarbon molecules by means of a flexible type descriptor. The results achieved with the proposed method are quite satisfactory and its future aplicability seems to be very promising.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. W.A. Sexton (1950) Chemical Constitution and Biological Activity D. Van Nostrand New York

    Google Scholar 

  2. C. Hansch (1969) Acc. Chem. Res. 2 232

    Google Scholar 

  3. C. Hansch T. Fujita (1964) J. Am. Chem. Soc. 86 1616

    Google Scholar 

  4. R.B. King (Eds) (1983) Chemical applications of topology and graph theory, Studies in Physical and Theoretical Chemistry, Vol. 28 Elsevier Amsterdam

    Google Scholar 

  5. Malinowski (1991) Factor Analysis in Chemistry Wiley New York

    Google Scholar 

  6. H. Hotelling (1933) J. Educ. Psychol. 24 417

    Google Scholar 

  7. S. Wold, M. Sjostrom and L. Eriksson, in: Encyclopedia of Computational Chemistry, eds. R. von Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. III Schaefer, P.R. Schreiner, Vol. 3, (Wiley, Chichester, England, 2006, 1998).

  8. J. Zupan, in: Encyclopedia of Computational Chemistry, Vol. 33, eds. R. von Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer, III, P.R. Schreiner, (Wiley, Chichester, England, 2006, 1998).

  9. L.B. Kier L.H. Hall (1976) Molecular Connectivity in Chemistry and Drug Research Academic Press New York

    Google Scholar 

  10. R. Todeschini (2000) Handbook of Molecular Descriptors Wiley-VCH Berlin

    Google Scholar 

  11. S.C. Basak, D.K. Harris and V.R. Magnuson, POLLY (version 2.3), Copyright of the University of Minnesota, 2001.

  12. D. Rogers A.J. Hopfinger (1994) J. Chem. Inf. Comput. Sci. 34 123

    Google Scholar 

  13. A. Hoskuldsson (1996) Chemom. Intell. Lab. Syst. 32 37

    Google Scholar 

  14. R. Hoffmann V.I. Minkin B.K. Carpenter (1996) Bull. Soc. Chim. Fr. 133 117

    Google Scholar 

  15. D.M. Hawkins S.C. Basak D. Mills (2003) J. Chem. Inf. Comput. Sci. 43 579

    Google Scholar 

  16. L. Carlsen P.B. Sorensen M. Thomsen (2001) Chemosphere 43 295

    Google Scholar 

  17. R. Bruggemann S. Pudenz L. Carlsen P.B. Sorensen M. Thomsen R.K. Mishra (2001) SAR-QSAR Environ. Res. 11 473

    Google Scholar 

  18. L. Carlsen P.B. Sorensen M. Thomsen R. Bruggemann (2002) SAR QSAR Environ. Res. 13 153

    Google Scholar 

  19. A. Mercader E.A. Castro A.A. Toropov (2000) Chem. Phys. Lett. 330 612

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. INIFTA, División Química Teórica, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Diag. 113 y 64, Suc. 4, C.C. 16, (1900), La Plata, Argentina

    Eduardo A. Castro, Francisco M. Fernández & Pablo R. Duchowicz

Authors
  1. Eduardo A. Castro
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Francisco M. Fernández
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Pablo R. Duchowicz
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Pablo R. Duchowicz.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Castro, E.A., Fernández, F.M. & Duchowicz, P.R. QSPR modeling of the enthalpy of formation based on Partial Order Ranking. J Math Chem 37, 433–441 (2005). https://doi.org/10.1007/s10910-004-1110-3

Download citation

  • Received:

  • Revised:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10910-004-1110-3

Keywords

Search

Navigation