基团贡献法估算液体内聚能的研究

Study on liquid cohesive energy based on group contribution method

使用改进对应态基团贡献法(CSGC)和改进MXXC法得到内聚能理论估算公式中的参数,并计算了63种液体的内聚能数据,计算结果与文献值比较平均相对误差为0.67%,并采用统计方法确定计算结果同文献值不存在显著差异.因此本法可以作为内聚能的估算方法应用与一般化工理论计算.

Based on group contribution method and the MXXC method, the parameters of cohesive energy estimation formula were figured out. Then cohesive energy data of 63 kinds of liquid were calculated. Compared with the values in documentary, the relative error is only 0.67%. And the statistical analysis is used to confirm that there is no discrepancy between the calculated data and the values in documentary. Therefore, this method can be used in fields of the cohesive energy estimation calculation and usual chemical engineering calculation.