Study on quantitative structure-property relationship  of boiling points of aliphatic aldehydes and alkanones with  topological indices of atomic ordinal number

Abstract

Based on the numbered rule of the carbon and oxygen atoms in carbonyl compounds, a topological index (m^M) is given. Among m^M,1^M has shown good structural selectivity for aldehyde and alkanone, and an apparent correlation for the boiling points of aldehydes and alkanones is established as:lg(660-Tbp)=5.8581-0.011 1^M,γ=0.9970. A satisfactory eqution is developed as following:Log (679-Tbp)=6. 045+0.094 0^M-0.020 1^M-0.194N,R=0.9991, Therefore, this paper provides a effective method to forecast th boiling points of abdehydes and alkanones.

Key words: ALIPHATIC ALDEHYDES, BOILING POINTS, QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP, ALIPHATIC KETONES, CORRELATIONS, COMPUTATIONAL CHEMISTRY

CLC Number:

O641

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Chen Yan. Study on quantitative structure-property relationship of boiling points of aliphatic aldehydes and alkanones with topological indices of atomic ordinal number[J]. Chin. J. Org. Chem., 2001, 21(3): 242-246.

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原子序数拓扑指数与脂肪族醛酮沸点的定量关系研究

Study on quantitative structure-property relationship of boiling points of aliphatic aldehydes and alkanones with topological indices of atomic ordinal number

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