原子序数拓扑指数与脂肪族醛酮沸点的定量关系研究

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(m^M),其中1^M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)=5.8581-0.0111^M,γ=0.9970。引入0^M及其碳原子数的三元线性方程为：Log(679-Tbp)=6.045+0.0940^M-0.0201^M-0.194N,R=0.9991，明显优于文献的研究结果。并为预测脂肪族醛酮的沸点提供了有效的方法。

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

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.