烷烃生成焓的定量结构性质关系研究  

Study on Quantitative Structural Properties of Enthalpy of Formation of Alkanes

作　　者：秦玉翠 王彦昭[1] 王媛 刘焕焕 焦龙[1] QIN Yu-cui;WANG Yan-zhao;WANG Yuan;LIU Huan-huan;JIAO Long(College of Chemistry and Chemical Engineering,Xi'an Shiyou University,Shaanxi Xi'an 710065,China)

机构地区：[1]西安石油大学化学化工学院,陕西西安710065

出　　处：《广州化工》2018年第2期24-25,共2页GuangZhou Chemical Industry

基　　金：中国石油科技创新基金研究项目(2015D-5006-0407);陕西省青年科技新星计划项目(2016KJXX-16);国家自然科学基金项目(No.21775118);基于数据融合和大数据建模的拉曼-激光诱导击穿光谱联用分析方法研究

摘　　要：研究了烷烃生成焓的定量结构-性质关系。以量子化学参数和拓扑指数综合起来作为结构描述符,通过逐步回归方法建立了结构描述符和生成焓之间的校正模型。用留一交叉验证和外部测试集验证评价所建立模型的预测能力。对于所建立的模型,这两种验证的均方根相对误差分别为2.33和3.49。这说明建立的模型具有很好的统计意义和较高的预测能力,可用于预测烷烃的生成焓。The quantitative structure property relationship(QSPR)for the enthalpy of formation of alkanes was investigated.Based on the combination of quantum chemical parameters and topological indices as structural descriptors,a correction model between structural descriptors and enthalpy of formation was established by stepwise regression.Leave one out cross validation and external test set were used to verify the predictive ability of the model.For the model,the root mean square relative error of two kinds of verification was 2.33 and 3.49,respectively.The result showed that the model had good statistical significance and high predictive ability,which can be used to predict the enthalpy of formation of alkanes.

关 键 词：定量结构-性质关系 逐步回归 烷烃 生成焓 

分 类 号：O622.1[理学—有机化学]