Relationship between Standard Enthalpies/Entropies of Formation and Topological Structural Characteristics for Saturated Hydrocarbons

Аннотация

QSPR models are proposed that satisfactorily describe the relationships between standard enthalpies/ entropies of formation and topological indices in the form of Wiener and Randić indices and the sum of the squares of the eigenvalues from the adjacency matrix of a molecular graph. The models can be recommended for use in scientific and engineering calculations of thermodynamic functions.