Abstract:

Two novel topological electro-negativity indices based on distance matrix,named Y_C and W_C indices，were proposed to be used for modeling properties of multiple bond organic compounds by equilibrium electro-negativity of atom and relative bond length of molecule.A quantitative structural property relationship (QSPR) model for estimating flash point of 92 compounds was developed based on the newly introduced topological electronegativity indices Y_C and W_C and path number parameter P₃.The model correlation coefficient and standard error for training set in multiple linear regression were 0.9923 and 5.28，respectively.The average absolute error of flash point was only 3.86 K between experimental and calculated values，and the relative error was 1.46%.Furthermore，the model was strictly tested by both internal and external validations.The predicted values were in good agreement with experimental values for leaveoneout (LOO), and the training set and validation set.The results show that this QSPR model is of good stability and powerful prediction ability.

Key words:

烃类物质, 闪点, 拓扑电负性指数, 路径数, 定量结构-性质关系

摘要： 在距离矩阵的基础上采用原子的平衡电负性和相对键长校正含有多重键的化合物提出了两个新颖的拓扑电负性指数Y_C、W_C，结合路径数P3对92个碳氢化合物的局部化学微环境进行结构表征，并对化合物的闪点进行了QSPR研究。采用线性回归得到模型的复相关系数R和标准偏差S分别为0.9924和5.1799，模型实验值与计算值的平均绝对误差仅3.86K，相对误差1.46%。同时采用内部及外部双重验证的办法对所建模型进行检验，留一法（LOO）检验和训练集、检验集闪点的预测值和实验值较为吻合，结果表明模型具有良好的内部稳定性和外部预测能力。

关键词:

烃类物质, 闪点, 拓扑电负性指数, 路径数, 定量结构-性质关系