生物柴油合成体系热力学数据的拓扑指数关联

摘要

针对酯交换法合成生物柴油体系中的各脂肪酸的甘油三酯、甘油二酯、甘油单酯及甲酯,采用一种新的拓扑指数计算方法计算了这些物质的拓扑指数值,采用Benson基团贡献法和Yoneda基团贡献法分别计算了这些物质的标准摩尔生成焓变△fH°g,298.15K 及绝对熵S°g,298.15K(°)将计算得到的拓扑指数值与热力学函数值进行关联,并进行了相关程度的分析.结果发现,拓扑指数值与热力学函数值的线性相关系数均大于0.999 70,表明拓扑指数值与计算得到的热力学函数值有良好的线性相关性.%For the various fatty acid triglycerides, diglycerides, monoglyceride and methyl ester in the sys-;em of biodiesel synthesis by transesterification, the topological index values were calculated by a new to-pological index calculation method and the standard molar enthalpy change of formation ΔfH°g298.15k and standard absolute entropy S°g,298.15 K were calculated by using Benson group contribution method and Yone-ia group contribution method. The topological index values were fit with the thermodynamic function val-ues, and the degree of correlation analysis was carried out. The results showed that the coefficient of cor-relation were all more than 0. 999 70, and it indicated that the good linear correlation were existed between the topological index values and the thermodynamic function values.