Two novel topological electro-negativity indices based on distance matrix,named YC and WC 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 YC and WC 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.
采用热重分析法对变压器油样品的热解行为进行研究,分析变压器油在不同升温速率时的热解特性,根据Coats-Redfern法描述热解过程,计算变压器油在不同升温速率下的热解动力学参数。结果表明:变压器油的热解过程可以分为3个阶段,热解的主要区域的反应级数为1,活化能和频率因子随加热速率的提高而轻微上升.采用DSC法在150℃恒温得到变压器油的氧化诱导期是25 min.
