论文部分内容阅读
以固有频率为分子结构描述符,建立链烷烃蒸气压随温度和结构属性变化的关系模型,用Antoine方程计算不同分子在相同温度下的蒸气压,并用于不同分子的蒸气压与分结构固有频率(基频和总频)及分子中甲基数的定量-结构性质相关性(QSPR)分析,其相关系数r均大于0．967;再用不同分子的结构固有频率系数以温度T的二次幂函数模型进行QSPR分析,其相关系数均大于0．999．由此得到的链烷烃蒸气压估算方程用于蒸气压的预测,结果与文献实验值具有很好的一致性．图2,表3,参7．
Using the natural frequency as the descriptor of molecular structure, the relationship model between the vapor pressure of paraffins and the temperature and the structural properties was established. The vapor pressure of different molecules at the same temperature was calculated by Antoine equation and used to calculate the vapor pressures of different molecules and the natural frequencies (Fundamental frequency and total frequency) and the number of methyl groups in the molecule quantitative-structural correlation (QSPR) analysis, the correlation coefficient r greater than 0.967; and then use different molecular structure natural frequency coefficient to the temperature T secondary Power function model QSPR analysis, the correlation coefficient is greater than 0.999. The resulting paraffin vapor pressure estimation equation is used for the prediction of vapor pressure and the results are in good agreement with the experimental data in the literature. Figure 2, Table 3, reference 7.