<abstract><p>A connected acyclic graph in which the degree of every vertex is at most four is called a molecular tree. A number associated with a molecular tree that can help to approximate the physical or chemical properties of the corresponding molecule is called a topological index. It is of great importance to investigate the relation between the structure and the thermodynamic properties of those molecules. In this paper, we investigated the extreme value of the first reformulated Zagreb index with a given order and degree of a graph. Further, we investigated the molecular trees that attain the maximum and minimum values. As an application, we presented the regression models to predict the acentric factor and entropy of octane isomers. Our extremal graphs give the minimum and the maximum acentric factor and entropy, which satisfied the experimental values.</p></abstract>