合成三羟甲基丙烷庚酸己二酸混合酯热力学分析  

Thermodynamics Analysis on Synthesis of Trimethylolpropane, Heptanoic Acid and Adipic Acid Mixed Ester

作　　者：马楷[1] 李秀涛[2] 赵玉贞[1] 刘月皞[1] 

机构地区：[1]中国石化润滑油有限公司重庆分公司,重庆400039 [2]中国石化润滑油有限公司北京研发中心,北京100085

出　　处：《当代化工》2015年第4期670-673,676,共5页Contemporary Chemical Industry

摘　　要：采用基团贡献法估算了反应体系中三羟甲基丙烷酯、庚酸、己二酸和三羟甲基丙烷混合酯在298.15K标准状态下的生成焓和标准熵,计算了不同温度条件下一步法、两步法酯化法和酯交换法合成三羟甲基丙烷庚酸、己二酸混合酯的焓变、Gibbs自由能和标准平衡常数。通过对反应体系的热力学分析发现,一步法、两步法和酯交换三种方法均可以得到三羟甲基丙烷庚酸、己二酸混合酯。采用一步法直接酯化合成即使在庚酸过量的情况下仍然可以满足要求,并且热力学上更有优势,并对反应进行了验证,这些计算为一步法合成混合酯的工业生产提供了理论依据。The group contribution method was applied to estimate the enthalpy and entropy of trimethylolpropane, heptanoic acid, adipic acid and trimethylolpropaneheptanoate acid and adipic acid mixed ester at 298.15 K. The functional correlations between the heat capacity of these organic compounds and temperature were established. And the enthalpy changes, entropy changes and Gibbs free energy changes as well as the equilibrium constants of the one-step, two-step esterification and transesterification of trimethylolpropane, adipic acid and heptanoic acid were calculated under different temperatures. The results show that the one-step esterification method can meet the demand even if heptoic acid is excess, and the one-step esterification method is the best in the aspect of thermodynamics.

关 键 词：三羟甲基丙烷 己二酸 庚酸 合成 热力学 

分 类 号：TQ013.1[化学工程]