苯与2-丁烯烷基化反应的热力学分析

对苯与2-丁烯烷基化反应进行了热力学计算，得到不同反应温度下的焓值、吉布斯自由能和反应平衡常数，并研究了温度、反应物摩尔比以及原料中杂质对该反应热力学平衡的影响。结果表明：在此反应体系下，生成叔丁基苯的平衡转化率最大，更易发生；升高温度和提高反应物物质的量比，均有利于增大热力学平衡时仲丁基苯选择性；2-丁烯原料中杂质对烷基化基本无影响。

Thermodynamic analysis of the alkylation of benzene with 2-butylene

Thermodynamic calculations for the alkylation of benzene with 2-butylene have been carried out and analyzed in detail.The thermodynamic data for the alkylation reaction including enthalpy,Gibbs free energy,and equilibrium constant of reaction at different temperatures have been calculated.The effects of varying the temperature,molar ratio of benzene/2-butylene and an impurity(butane) on the thermodynamic equilibrium of the alkylation reaction have been studied.The results show that the reaction producing tert-butylbenzene is the preferable one at equilibrium in the reaction system.The selectivity to sec-butylbenzene at the thermodynamic equilibrium can be improved by raising the temperature and increased molar ratios of benzene/2-butylene lead to an increase in selectivity to di-butylbenzenes.It was confirmed that butane,a likely impurity in the raw materials,had no influence on the alkylation reaction.