基于Abraham模型估算有机物蒸发焓  

Estimation of organic compounds evaporation enthalpy based on Abraham model

作　　者：左丽华 陈六平[2] Zuo Lihua;Chen Liuping(School of Chemistry,Biology and Materials Science,East China University of Technology,Nanchang Jiangxi 330013,China;School of Chemistry,Sun Yat-sen University,Guangzhou Guangdong 510275,China)

机构地区：[1]东华理工大学化学生物与材料科学学院,江西南昌330013 [2]中山大学化学学院,广东广州510275

出　　处：《石油化工》2020年第2期145-152,共8页Petrochemical Technology

摘　　要：根据线性自由溶剂化能关系理论和经验方程,提出了在不同温度下,估算纯有机物液体蒸发焓的关联式,利用所得关系式对1105个纯组分体系中的8个同系物进行了回归,得到了蒸发焓的关联方程,对方程的相关性和外推适用性进行考察。实验结果表明,8个关联方程中各参数与蒸发焓的相关系数都达良好级以上,平均相对偏差值均低于5%,方程适用性良好,且在其他温度下对蒸发焓的预测效果也较好,具有良好的普适性。该方程形式简单,估算精度高,适用范围广,成功地将物质的宏观物理性质与分子微观结构结合起来,为纯有机物蒸发焓的计算提供了一种可供选择的方法。Based on the linear free solvation energy relationship theory and empirical equations,the correlations of estimating the evaporation enthalpy of pure organic liquids at different temperatures are proposed.Eight homologues in 1105 pure component systems are regressed using these correlations and correlation equation of evaporation enthalpy is obtained,and its relevance and applicability are examined.The experimental results show that the correlation coefficients between the parameters and the evaporation enthalpy in the eight correlation equations are all above good grades,and the average relative deviation values are all less than 5%.The applicability of the equation is good,and the prediction effect of evaporation enthalpy at other temperatures is also good.In addition,the equation has good universality,simple form,high estimation accuracy,and a wide range of applications.By combining the macroscopic physical properties of a substance with its microstructure at molecule level,the equation has provided an alternative method for calculating the evaporation enthalpy of pure organic matter.

关 键 词：线性溶剂化能量关系 蒸发焓 分子参数 估算 

分 类 号：TQ013.1[化学工程]