甲基异丙基酮制备3,4-二甲基吡唑的热力学计算与分析

Thermodynamic Calculation and Analysis on Preparation of 3,4-dimethyl-1H-yl-pyrazole From 3-Methyl-2-butanone

采用Joback基团贡献法、Lydersen法、Riedel法、Ednister法、Rowlinson-Bondi对应状态法、Benson法估算了甲基异丙基酮制备二甲基吡唑反应体系相关物质的基本物性参数如常沸点、临界参数和偏心因子,基本热化学性质参数如气体热容、液体热容和蒸发潜热、气体标准摩尔熵、相变熵。利用键能法计算了气体的标准反应热,计算了实际反应条件下的反应热、吉布斯自由能及相关反应的化学平衡常数,并对反应体系的特点进行了分析,估算数据可为理论研究、工程设计与放大及生产提供参考。

Joback group contribution method,Lydersen method,Riedel method,Ednister method,Rowlinson-Bondi corresponding state method and Benson method were used to estimate basic physical parameters and thermochemical property parameters related to the system of preparation of 3,4-dimethyl-1H-yl-pyrazole from 3-methyl-2-butanone,such as boiling point,critical parameters,eccentricity factor and gas heat capacity,liquid heat capacity,latent heat of the evaporation,standard molar entropy of gas,entropy of phase transition.The bond energy method was used to calculate the standard reaction heat of the gas,at the same time the reaction heat under the actual reaction conditions was calculated as well as Gibbs free energy and chemical equilibrium constant,and characteristics of the reaction system were analyzed.These estimated data can provide the reference for theory research,engineering design and amplification of the reaction system.