2-羰基丙酸羟基取代苯甲酰腙的热力学性质

On the Thermodynamic Properties of 2-carbonyl Propionate Hydroxy Substituted Benzoyl Hydrazone

运用Materials Studio程序的DMOL^3模块对2-羰基丙酸邻羟基苯甲酰腙(酰腙1)、2-羰基丙酸间羟基苯甲酰腙(酰腙2)和2-羰基丙酸对羟基苯甲酰腙(酰腙3)的标准熵、定压摩尔热容、标准生成焓和标准摩尔生成吉布斯自由能等热力学函数进行了理论计算,讨论了其热力学函数随温度的变化规律。结果表明:三种酰腙的标准熵、定压摩尔热容和标准生成焓均随温度的升高而增大,标准摩尔生成吉布斯自由能随温度的升高而减小。

The thermodynamic functions such as standard entropy,heat capacity and standard enthalpy of formation and the standard molar Gibbs free energy thermodynamic functions of2-oxo propionic acid salicyloyl hydrazone(hydrazone1),2-oxo propionic acid hydroxyl benzoylhydrazone(hydrazone2)and2-oxo propionic acid hydroxy benzoylhydrazone(hydrazone3)were calculated with Materials Studio program module of DMOL3.And the variation laws of thermodynamic function with temperature were discussed.The results showed that the standard entropy,molar heat capacity and standard molar formation enthalpy of three hydrazone compounds increased with the increasing of temperature,whereas the standard molar formation Gibbs free energy gradually decreased.