用拓扑指数估算烷烃物理化学性质

Estimation of Physical-Chemical Properties of Alkanes in Contrast With Topological Index

研究了烷烃的一些基本性质与连接性指数之间的定量关系，如范德华常数ａ、ｂ：临界体积Ｖ＿ｃ；偏心因子ω：标准生成焓△Ｈ＿ｆ￣０（ｇ）；标准生成自由焓△Ｇ＿ｆ￣０（ｇ）；标准熵Ｓ￣０（ｇ）．根据这些基本性质可以推算烷烃一系列重要物性如临界温度Ｔ＿ｃ；临界压力Ｐ＿ｃ；临界压缩系数Ｚ＿ｃ；沸点Ｔ＿ｂ等．这种估算方法简捷方便，不需要实验数据，且反映了物性与结构的关系．

Seven physical-chemical properties(Van der waals constants a andb,critical volume,acentric factor,standard enthalpy of formation,standard gibbsenergy of formation and standard entropy)of alkanes were correlated quantitati-vely with the Randi'c connectivity index.On the basis of these properties a seriesimportan properties of alkanes were estimated.such as critical pressure,criticaltemperture,critical compressibility factor and boiling points,etc.This estimationmethod is simple and easy without the need of experimental values.It can alsoreflect the relationship between property and structure.