摘要
碳序指数（ｍ Ｘ） 是若干个在分支中碳原子序数乘积平方根之和的平方根： ｍ Ｘ ＝（∑ Ｓｉ× Ｓｊ× Ｓｋ…）０．５，其中２ Ｘ＝ （∑ Ｓｉ× Ｓｊ）０．５．２ Ｘ 具有优异的选择性，对乙烷至壬烷的 ７４ 种烷烃显示唯一性表征．作者将 ８５ 种烷烃的标准生成焓、标准熵、标准生成自由能分别与２ Ｘ、碳原子数（ Ｎ）进行相关．用最小二乘法成功地建立了它们的二元线性回归方程，其通式为： Ｔ Ｐ＝ ａ＋ ｂｉ２ Ｘ＋ｂ２ Ｎ，其相关性非常接近或超过著名的 Ｒａｎｄｉｃ 连接性指数．按照 Ｆ 检验，这 ３ 个回归模型都是有效的，其预测结果令人满意．
A new molecular topological,which is a square root of sum of square roots for products of some carbon atomic ordinals in branches: mX=(ΣS i×S j×S k…) 0.5 ,and the 2X is equal to (ΣS i×S j) 0.5 , is proposed in this paper.The 2 X has good selectivity,and appears solivity for 74 alkanes from ethane to nonane.The properties such as the standard enthalpies of formation, the standard entropies and the standard free energies of formation of 85 alkanes is correlated with 2 X and the number of carbon atoms( N ).Their li near regression equatio are successfully built up by the least square method.The general equation is as follows: T p=a+b 1 2X+b 2N . Their correlativities are most approach or surpass than that of the famous Randic's index.The three regression models are proved authentic according to the F test.The predicting results with equations (7) to (9) are also satisfactory.
出处
《南京师大学报（自然科学版）》
CAS
CSCD
1999年第3期46-51,共6页
Journal of Nanjing Normal University(Natural Science Edition)
关键词
碳序指数
链烷烃
热力学性质
相关回归
Topological index of carbon atomic ordinal,Alkane,Thermodynamic property, Correlation and regression
