The QSPR Study of Butane derivatives: (A Mathematical Approach)

Abstract

The QSPR analysis provides a significant structural insight into the physiochemical properties of Butane derivatives. We study some physiochemical properties of fourteen Butane derivatives and develop a QSPR model using four topological indices and Butane derivatives. Here we analyze how closely the topological indices are related to the physiochemical properties of Butane derivatives. For this we compute analytically the topological indices of Butane derivatives and plot the graphs between each of these topological indices to the properties of Butane derivatives using Origin. This QSPR model exhibits a close correlation between Heavy atomic count, Complexity, Hydrogen bond acceptor count, and Surface tension of Butane derivatives with the Redefined first Zagreb index, the Redefined third Zagreb index, the Sum connectivity index and the Reformulated first Zagreb index, respectively.

Ve-degree and Ev-degree Based Topological Properties of Magnesium Oxide MgO (111) Structures

“…They examined the high point association of Randic indices with heats of evaporation, atom-bond association index with boiling point, extended Zagreb indices with enthalpy of formation and geometric arithmetic indices along with enthalpy evaporation (Hosseini and Shafiei, 2016). For more relation of degree based indices see (Asok and Kureethara, 2018). Now, researchers are working to develop the relation among Ve-degree and Ev-degree dependent indices and physical characteristics (Ediz, 2017;Zhong et al, 2021;Rauf et al, 2022).…”