Application of Graph Theory: Investigation of Relationship Between Boiling Temperatures of Olefins and Topological Indices

Subject Areas : Journal of Physical & Theoretical Chemistry

Esmat Mohammadinasab ¹ (Islamic Azad University, Arak Branch, Iran)

Received: 2016-08-14 Accepted : 2016-11-22 Published : 2016-11-01

Keywords: Graph theory, Olefin, Topological indices, Boiling temperature,

Abstract :

Abstract: In this study an appropriate computational approach was presented for estimating the boiling temperatures of 41 different types of olefins and their derivatives. Based on the guidelines of this approach, several structural indices related to the organic components were applied using graph theory. Meanwhile, in addition to evaluating the relation between the boiling temperatures of olefins with the structural indices, the property estimation was done with the help of multiple non-linear regression model and other suitable coefficients. For specifying the best structural descriptors out of seven descriptors for determining the considered boiling temperatures, the most appropriate one was specified with the help of multiple non-linear regression model. It was determined that a combined model of Harary and Randic indices is appropriate for determining the boiling temperatures of olefins. The best model to predict Tboil of olefins was obtained as follows: Tboil/K= 0.112 H**2 + 2.148 exp (χ) + 290.606