基于拓扑指数对含氧有机化合物闪点的定量构效关系研究  

Study on Quantitative Structure-Property Relationship of the Flash Points of Oxygen-Containing Organic Compounds based on Topological Descriptors

作　　者：袁华[1] 李梦阳[1] 陈春妮 彭笑笑 

机构地区：[1]湖南科技大学化学化工学院理论有机化学与功能分子教育部重点实验室分子构效关系湖南省普通高校重点实验室,湘潭411201

出　　处：《化学通报》2017年第4期385-391,共7页Chemistry

基　　金：国家自然科学基金项目(21402047;21272063);湖南省自然科学基金项目(14JJ3112);湖南省高校科技创新团队支持计划项目资助

摘　　要：闪点是衡量化合物易燃程度的物理量,也是可燃性液体的一个重要安全性指标。本文对含氧有机化合物(包括醇、酚、醚、醛、酮、羧酸、酯等)的闪点与分子结构之间的关系进行分析,提取并计算了顶点度-距离指数(VDI)、奇偶指数(OEI)、边度-距离指数(EDI)、分子体积参数(MVI)和氢键指示变量(HB)等分子结构参数,并结合分子隐氢图顶点数(N)的2/3次方(N^(2/3)),对训练集中81个含氧有机化合物的闪点进行定量结构-性质相关分析。结果表明,由N^(2/3)、VDI、EDI、OEI、MVI和HB等6个参数对闪点建立的多元线性回归模型的相关系数(R)为0.9909,标准偏差(s)为6.39K,平均相对误差(ARD)为1.60%。用该模型对测试集中20个含氧有机化合物的闪点进行了预测,ARD为1.84%。The flash point is a physical quantity indicating the flammable degree of a compound, and also an important safety index of comhustible liquid, This paper analyzed the relationship between flash points and molecular structures of oxygen-containlng organic compounds, including alcohols, phenols, ethers, aldehydes, ketones, carboxylic acids and esters. A set of molecular structural descriptors, i. e., the vertex degree-distance index （VDI） , odd-even index （OEI） , edge degree-distance index （EDI） , molecular volume index （MVI） , and hydrogen bond indicator （HB） were extracted and calculated. Based on these descriptors and the two-thirds power of the number of vertexes （N2/3 ） , quantitative structure-property relationship analysis was carried out for the flash points of 81 oxygen-containing organic compounds in the training set, The multiple linear regression model based on N^2/3, VDI, EDI, OEI, MVI and HB was established with the correlation coefficient R = 0. 9909, the standard deviation s = 6.39K,and the average relative deviation ARD = 1.60%. The flash points of 20 oxygen-containing organic compounds in the test set were predicted by this model, and the ARD was 1.84%.

关 键 词：含氧有机化合物 闪点 定量构效关系 分子结构参数 多元线性回归 

分 类 号：O621.2[理学—有机化学]