混甲酚与异丁烯烷基化反应的热力学分析  

Thermodynamic Analysis for Alkylation of Mixed Cresols with Isobutylene

作　　者：王文霞[1] 卢荣[1] 封超[1] 张秀成[1] 樊君[1] 姚飞[1] 

机构地区：[1]西北大学化工学院,陕西西安710069

出　　处：《石油化工》2011年第12期1302-1307,共6页Petrochemical Technology

基　　金：陕西省教育厅产业化自助项目(2005;05JC26)

摘　　要：对于混甲酚与异丁烯的烷基化反应过程,采用Benson基团贡献法计算了反应中各组分的标准摩尔生成焓、标准摩尔熵和摩尔定压热容;采用Trouton经验规则计算得到了反应中各组分沸点下的蒸发焓;结合Watson公式和热力学关系式计算了混甲酚与异丁烯烷基化反应的焓变、熵变、吉布斯自由能变及反应平衡常数。计算结果表明,混甲酚与异丁烯烷基化反应为放热反应,降低温度有利于烷基甲酚的生成;在反应温度较低(333～373 K)时混甲酚与异丁烯主要发生烷基化反应,当反应温度较高(超过423 K)时烷基甲酚开始发生脱烷基化反应。The standard molar formation enthalpies,standard molar entropies and molar heat capacities at constant pressure of the every substances in alkylation reaction process of the mixed cresols with isobutylene were calculated by means of Benson group contribution method.The vaporization enthalpies of the reactive substances at their boiling points were calculated by Trouton rule.The changes of the enthalpy,entropy,Gibbs free energy and equilibrium constant of the alkylation were obtained by Watson formula and thermodynamic relation expressions.The results indicated that the alkylations of the mixed cresols with isobutylene were exothermic.Lowering the reaction temperature was beneficial to synthesis of alkyl cresols.The alkylations are main reactions at lower reaction temperature（333-373 K） while de-alkylations occur at high reaction temperature（over 423 K）.

关 键 词：混甲酚 异丁烯 烷基化 烷基甲酚 Benson基团贡献法 热力学分析 

分 类 号：TQ243.13[化学工程—有机化工]