生物柴油合成体系热力学数据的拓扑指数关联

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.

Topological index associated with the thermodynamic data for biodiesel synthesis system

For the various fatty acid triglycerides,diglycerides,monoglyceride and methyl ester in the system of biodiesel synthesis by transesterification,the topological index values were calculated by a new topological index calculation method and the standard molar enthalpy change of formation ΔfHog,298.15 K and standard absolute entropy Sog,298.15 K were calculated by using Benson group contribution method and Yoneda group contribution method.The topological index values were fit with the thermodynamic function values,and the degree of correlation analysis was carried out.The results showed that the coefficient of correlation 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.