摘要
在分子拓扑理论基础上,提出一种新的连接性指数nK:nK=∑(ti·tj·tk…)0.5,其中0K=∑(ti)0.5,1K=∑(ti·tj)0.5. 0K、1K与醇的-lgSw、lgKow的复相关系数分别为0.9935、0.9963,均明显优于文献方法,并且物理意义明确,计算简单,使用方便.
Based on the molecular topological theory , a novel connectivity index n K is set up: n K=∑(ti·tj·tk...)0.5 ,in which 0K and 1Kamongn K are defined as 0K=∑(ti)0.5 and 1K=∑(ti·tj)0.5. The correlation coefficients of 0K,1K and -lgSw, lgKow are 0.9935,0.9963 respectively. Their correlativities are even more ideal than those of the literature methods. It has been demonstrated that the method possesses the advantage of easy computation and clear physical significance.
出处
《科技通报》
北大核心
2003年第5期421-423,共3页
Bulletin of Science and Technology
关键词
化学计量学
连接性指数
脂肪醇
溶解度
分配系数
相关性
chemometrics
connectivity index
aliphatic alcohol
water solubility
partition coefficient
correlativity
