Loading...

A quantitative structure-property relationship for determination of enthalpy of fusion of pure compounds

Gharagheizi, F ; Sharif University of Technology | 2012

991 Viewed
  1. Type of Document: Article
  2. DOI: 10.1007/s10973-011-1727-y
  3. Publisher: 2012
  4. Abstract:
  5. In this study, the quantitative structure-property relationship method is applied to predict the enthalpy of fusion of pure chemical compounds at their normal melting point. A genetic algorithm-based multivariate linear regression is used to select the most statistically effective molecular descriptors for evaluating this property. To propose a comprehensive and predictive model, 3,846 pure chemical compounds are investigated. The root mean square of error and the average absolute deviation of the model are equal to 2.57 kJ/mol and 9.7%
  6. Keywords:
  7. Average absolute deviation ; Enthalpy of fusion ; Molecular descriptors ; Multivariate linear regressions ; Predictive models ; Pure compounds ; QSPR ; Quantitative structure property relationships ; Root Mean Square ; Chemical compounds ; Genetic algorithms ; Enthalpy
  8. Source: Journal of Thermal Analysis and Calorimetry ; Volume 109, Issue 1 , June , 2012 , Pages 501-506 ; 13886150 (ISSN)
  9. URL: http://link.springer.com/article/10.1007%2Fs10973-011-1727-y