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

按自定的编号规则 ,给醛酮分子中的碳原子和氧原子编号 ,并在此基础上建立新的拓扑指数 (mM) ,其中1M对醛酮分子具有良好的结构选择性 ,并与 72种醛酮的沸点显著相关 :lg(660 Tbp) =5 .85 81 0 .0 111M ,r=0 .9970。引入0 M及其碳原子数的三元线性方程为 :Log(679-Tbp) =6.0 45 +0 .0 940 M - 0 .0 2 0 1M - 0 .194N ,R =0 .9991,明显优于文献[4 ] 的研究结果。

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- T bp )=5.8581-0.011 1 M , r = 0.9970. A satisfactory eqution is developed as following: Log(679- T bp )=6.045+0.094 0 M -0.020 1 M -0.194 N , R =0.9991, Therefore, this paper provides a effective method to forecast the boiling points of aldehydes and alkanones.