IJPAM: Volume 47, No. 1 (2008)

Invited Lecture Delivered at
Forth International Conference of Applied Mathematics
and Computing (Plovdiv, Bulgaria, August 12-18, 2007)


Sorana D. Bolboaca$^1$, Lorentz Jäntschi$^2$
$^1$Medical Informatics and Biostatistics
``Iuliu Hatieganu" University of Medicine and Pharmacy
Cluj-Napoca, 400349, ROMANIA
e-mail: sorana@j.academicdirect.ro
$^2$Technical University of Cluj-Napoca
Cluj-Napoca, 400641, ROMANIA
e-mail: lori@academicdirect.org

Abstract.This study discusses the abilities of the family of molecular descriptors on the structure-property relationships ($MDF SPR$) approach in modelling of the alkanes boiling points based on chemical structure information. All alkanes from C3 to C9 were included in the analysis. A $MDF SPR$ model with two descriptors, were constructed. The MDF SPR model was validated, and its correlation coefficient was compared with the best previously reported model. The results of this study revealed that the MDF SPR approach is a useful method to model the boiling points of alkanes, providing valid and stable models.

Received: August 17, 2007

AMS Subject Classification: 03H05, 62P35, 93E24, 93E35

Key Words and Phrases: molecular descriptor family on structure-property relationships (MDF SPR), models assessment, boiling point, alkanes

Source: International Journal of Pure and Applied Mathematics
ISSN: 1311-8080
Year: 2008
Volume: 47
Issue: 1