African Journal of
Pure and Applied Chemistry

  • Abbreviation: Afr. J. Pure Appl. Chem.
  • Language: English
  • ISSN: 1996-0840
  • DOI: 10.5897/AJPAC
  • Start Year: 2007
  • Published Articles: 357

Full Length Research Paper

Study on QSPR method for theoretical calculation of heat of formation for some organic compounds

Ashrafi Ferydoun, Rostami Abbas Ali and Mahdavipour Najmeh
Department of Chemistry, Faculty of Science, P. N. University, Sari, Iran
Email: [email protected]

  •  Accepted: 07 January 2008
  •  Published: 31 January 2008

Abstract

Quantitative Structure – Property Relationship (QSPR) models based on molecular descriptors derived from molecular structures have been used for the prediction of heat of formation using a set of 20 organic compounds. The molecular and quantum chemical descriptors used to represent molecular structure include topological indices and constitutional descriptors. Forward stepwise regression was used to construct the QSPR models. Multiple linear regressions are utilized to construct the linear prediction model. The prediction results are in good agreement with the experimental values of these properties.

 

Key words: QSPR models, heat of formation, topological indices, linear regression.