QSPR Analysis of Certain Degree and Eccentricity Based Topological Indices and Butane Derivatives

Abstract

Butane derivatives are chemical compounds formally derived from Butane C4H10 by replacement of one or more hydrogen atoms with other atoms or functional groups. In this paper, we do the QSPR analysis of few Butane derivatives with respect to some selected degree based topological indices and one eccentricity based topological index. In QSPR studies, topological indices are extensively used in determining specific bioactivity of chemical compounds. Our study showcases some important results on the correlation between Heavy atomic count, Complexity, Density, Surface tension and Index of refraction of Butane derivatives with the selected topological indices which further helps in characterizing the predicting power of these topological indices.

Untitled

“…Hosoya index, Randic′ index, Zagreb index, and Szeged index [2][3][4] are some of the commonly known topological indices used for investigating the Quantitative Structure-Activity Relationship(QSAR) and Quantitative Structure-Property Relationships(QSPR) of chemical graphs and nanostructures. Over the years, many variations of these indices have been introduced and studied by various authors [5][6][7][8][9][10][11][12][13]. In particular, many authors have worked on constructing graph-theoretic polynomials based on which some of these topological indices can be found [14][15][16][17][18][19][20][21].…”