取代苯和取代苯甲酸衍生物的标准生成焓的估算

Estimating on Standard Formation Enthalpies of Substituted Benzene and Benzoic Acids Derivatives

基于取代苯和取代苯甲酸衍生物的标准生成焓受取代基的初级效应、次级效应及取代基之间的障碍点等因素影响.用已知的氟苯、氯苯和甲基苯甲酸衍生物的气相标准生成焓,通过回归方法建立了估算模型.计算值与文献值吻合良好.并用该模型对氯代苯甲酸的标准生成焓进行了预测.

Standard formation enthalpies of substituted benzene and benzoic acids derivates are related to the primary effect, secondary effect and the barrier point of the substituent. A estimating model is established by regression method with known gas phate standard formation enthalpies of fluorbenzene, chlorbenzene and methyl benzoic acids derivatives in this paper. Calculated values are well consistent with the experiment ones. It is predicted that gas phase standard formation enthalpies of chlorbenzoic acids with the model.