摘要
应用Chem3D8.0软件计算与脂肪醇沸点相关的结构参数和拓扑指数对88种脂肪醇的沸点做定量结构性质关系(QSPR)研究。给出了新的模型方程,它能表征定量结构关系。计算了脂肪醇的Tb值,并与理论值进行了比较,证实了新模型的计算值和实验值比较接近。模型中自变量不存在相关关系,残差呈正态分布。
The quantitative structure property relationship （QSPR）of boiling point for 88 fatty alcohols is set up with some quantum-chemical and topological index by ehem3D8.0. A new model was given out which could be used to characterize the structure-property relationship .The properties of aliphatic alcohols system were calculated and compared with theoretical values. It is proven that the calculated values of the new model coincide better with the experimental values. The independent variables in the models not interrelate mutually and the residuals presented normal distribution
出处
《科技通报》
北大核心
2009年第6期737-742,共6页
Bulletin of Science and Technology
