Noor SeharCIIT/FA21-RMT-051/LHRDr. Sana Javed2026-03-192023https://repository.cuilahore.edu.pk/handle/123456789/2961Chemical 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. This thesis contains five chapters. Chapter 1 highlights the main definitions, notions, and terminologies of chemistry and graph theory related to this thesis. Chapter 2 offers a literature review of our work. Chapter 3 gives information about the main results while Chapter 4 and Chapter 5 provide brief discussion and references of this thesis respectively.en-USDr. Sana JavedThesis