CAJ | 학술논문

采用热力学计算方法研究了苯酚与叔丁醇烷基化反应热力学，研究结果表明，苯酚与叔丁醇烷基化反应是自发进行的放热反应，反应热效应和反应平衡常数均随着温度升高而减小。在相同的温度下，与苯酚羟基上成醚反应相比，苯酚C上烷基化反应的自发进行趋势和反应平衡常数均较大。苯酚C上烷基化反应中，三取代反应的自发进行趋势和反应平衡常数均最大，二取代反应居中，一取代反应最小。与气相反应相比，液相烷基化反应放热量较大，其自发进行趋势和反应平衡常数均较大，反应以液相进行更有利。
채용열역학계산방법연구료분분여숙정순완기화반응열역학，연구결과표명，분분여숙정순완기화반응시자발진행적방열반응，반응열효응화반응평형상수균수착온도승고이감소。재상동적온도하，여분분간기상성미반응상비，분분C상완기화반응적자발진행추세화반응평형상수균교대。분분C상완기화반응중，삼취대반응적자발진행추세화반응평형상수균최대，이취대반응거중，일취대반응최소。여기상반응상비，액상완기화반응방열량교대，기자발진행추세화반응평형상수균교대，반응이액상진행경유리。
Thermodynamics of phenol alkylation with tert-butyl alcohol (TBA) was studied. The result showed that phenol alkylation with TBA was spontaneous exothermic reaction. The heat effect and equilibrium constant decreased with the increase of temperature. Compared with the ether reaction on the hydroxyl group of phenol at the same temperature,the alkylation reaction on the carbon of phenol occurred more spontaneously,and the reaction equilibrium constant was higher. In the alkylation reactions on the carbons of phenol,the tribasic reaction occurred most spontaneously and the reaction equilibrium constant was the maximum,the dibasic one was in the middle and the monobasic got the lowest. Compared with the gas-phase reaction,the output of alkylation heat in liquid phase was higher than that in gas phase,and the reaction occurred more spontaneously and owned the greater reaction equilibrium constant. Therefore,the reaction was favored in liquid phase.