Application of Graph Theory: Relationship of Topological Indices with the Partition Coefficient (logP) of the Monocarboxylic Acids

It is well known that the chemical behavior of a compound is dependent upon the structure of its molecules. Quantitative structure – activity relationship (QSAR) studies and quantitative structure – property relationship (QSPR) studies are active areas of chemical research that focus on the nature of this dependency. Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. One of the useful indices for examination of structure- property relationship is Randic' index. In this study is represented the relationship between the Randic', Balaban and Szeged indices and Harary numbers to the octanol-water partition coefficient (logP) of monocarboxylic acids (C2- C20) are established, and then, some useful topological indices for examination of the structure- property relationship are presented.