链烷烃偏心因子的定量构效关系研究  

QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP OF ECCENTRIC FACTOR OF CHAIN ALKANE

作　　者：秦正龙[1] 高礼久[1] 

机构地区：[1]徐州师范大学化学化工学院,江苏徐州221116

出　　处：《井冈山大学学报（自然科学版）》2011年第1期42-44,共3页Journal of Jinggangshan University (Natural Science)

基　　金：江苏省高校自然科学基金项目(08KJD610003)

摘　　要：基于Wiener指数建立调和拓扑指数H,并用H、路径数P2与链烷烃的偏心因子ω进行关联,其二元线性相关系数为0.9986,计算值与实验值很好吻合,平均误差仅为0.0025。所建模型相关性高、稳定性好、预测能力强。Based on the Wiener index,a harmonic topological index H is proposed.Furthermore,a quantitative relationship model between the eccentric factor ω and H,path number P2 of chain alkane is established by the multiple linear regression method.The correlation coefficient is 0.9986.The absolute average deviation between calculated values and experimental data is 0.0025 for 51 chain alkenes,and the estimated results are all better than the relevant achievements of literatures.The model has a high correlativity,fine stability and precise predictability.

关 键 词：调和拓扑指数 路径数 偏心因子 链烷烃 

分 类 号：O623.11[理学—有机化学]