Approximating the properties of some chemical solvents by two‐dimensional molecular descriptors

Abstract

AbstractThe selection and design of suitable chemical solvents are essential in numerous industrial and laboratory processes. To facilitate this task, the use of molecular descriptors has gained significant attention in recent years. Chemical solvents constitute around 80 percent of all chemicals used in major chemical processes, particularly fine chemical manufacture. Solvents are the most vital materials used in every industry. Two‐dimensional (2D) molecular descriptors, which are derived from the structural representation of chemical compounds, offer a computationally efficient way to approximate various properties of solvents. The graph descriptors are already used to examine many chemical structures; however, they are not used to analyze the structures of various solvents. Water is the most important solvent required for the maintenance of life, and life on Earth would be unimaginable without it. We try to examine various solvents using degree‐based additive topological indices because solvents are extensively used. In this article, we investigated the important physical and chemical characteristics of 68 solvents using zagreb indices: the inverse sum index, the hyper zagreb index, the forgotten index, and the sum connectivity index. We calculate the correlation between experimental and estimated values of chemical solvents to demonstrate the significance of this research.