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1999•Acta Chimica SinicaRequires access

The Molecular Topological Research on Physical and Chemical Properties of Alkanes

Zhang Xiu, Jie Li, Wei Li

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Abstract

On the basis of distance matrix and branch vertex of atoms in a molecule, a new topological index has been developed for research on thirteen physical and chemical properties of alkanes. A general empirical equation is proposed as follows: P = A + BZ1. Regression analyses have given the calculated results. It is concluded that the index bears good structure selectivity and property relativity, when the results from index were compared with those of other approaches. Furthermore, the index is easy to be calculated.topological index, alkanes, QSPR

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What this paper is about

On the basis of distance matrix and branch vertex of atoms in a molecule, a new topological index has been developed for research on thirteen physical and chemical properties of alkanes. A general empirical equation is proposed as follows: P = A + BZ1. Regression analyses have given the calculated results. It is concluded that the index bears good structure selectivity and property relativity, when the results from index were compared with those of other approaches. Furthermore, the index is easy to be calculated.topological index, alkanes, QSPR

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Available abstract

On the basis of distance matrix and branch vertex of atoms in a molecule, a new topological index has been developed for research on thirteen physical and chemical properties of alkanes. A general empirical equation is proposed as follows: P = A + BZ1. Regression analyses have given the calculated results. It is concluded that the index bears good structure selectivity and property relativity, when the results from index were compared with those of other approaches. Furthermore, the index is easy to be calculated.topological index, alkanes, QSPR

Key concepts: Chemistry, Topological index, Quantitative structure–activity relationship, Molecular graph, Vertex (graph theory), Computational chemistry, Wiener index, Theory of relativity

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