Abstract:
Chemical graph theory is a combination of graph theory and chemistry. Moreover, a chemical
graph is referred to as a graph that represents a chemical compound. It is an easy way to
understand the physical properties of a molecule. A molecule in the chemical graph is usually
represented by vertices and edges. Vertices act for atoms while edge shows the chemical link
between two vertices. In this thesis, we worked out several degree-based connectivity indices
of vertices of the chemical graph of calcium chloride (CaCl2), that is consisting of general
Randic, ABC, GA, HM, Zagreb indices, etc. Then we worked on physical properties such as
entropy and enthalpy of CaCl2. Curve adjustment is done between several thermodynamical
properties and physical properties by means of the mathematical software MATLAB. On the
basis of several machine learning methods, we predicted outcomes more accurately and
demonstrated the graphical representation of indices. Such types of mathematical models
might provide a useful way to study the thermodynamical properties of the chemical structure
of calcium chloride (CaCl2) at an intense level. Understanding the connection between system
dimensions and these measurements will be made easier with the help of mathematical
frameworks
