摘要
在分子拓扑理论的基础上 ,利用Randic连接性指数的逆指数 ,对 85种气态链烷烃的标准生成焓、标准熵、标准生成自由能进行研究 ,给出了相关方程 ,相关系数R分别为 0 .995 2 ,0 .9991,0 .9877.基本符合一个好的QSPR模型要求 (R>0 .99) 。
On the basis of molecular topological theory,the author studied the standard heat enthalpy of formation,the standard entropy and the standard free energy of formation of 85 gaseous paraffins,with the help of the reversal index of Randic index.Here the correlation equation is given,in which the correlation coefficients are 0.995 2,0.999 1 and 0.987 7,which meet basically the demands of a good QSPR(R>0.99).This provides an effective method to the estimation of the thermodynamic properties of the kindred compounds.
出处
《徐州建筑职业技术学院学报》
2003年第1期46-48,共3页
Journal of XUZHOU Institute of Architectural Technology
