| 袁华,李梦阳,陈春妮,彭笑笑.化学通报,2017,80(4):385-391. |
| 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 the Quantitative Structure-Property Relationship of the Flash Points of Oxygen-Containing Organic Compounds based on Topological Descriptors |
| 投稿时间：2016-06-27 修订日期：2016-08-24 |
| DOI： |
| 中文关键词: 含氧有机化合物,闪点,拓扑指数,定量结构-性质相关 |
| 英文关键词:Oxygen-containing compounds, Flash point, Quantitative structure-property relationship, Molecular structural descriptors, Multiple linear regression |
| 基金项目:国家自然科学基金项目（21402047, 21272063） |
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| 中文摘要: |
| 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(N2/3)，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N2/3、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%。 |
| 英文摘要: |
| The flash point is a physical quantity indicating the flammable degree of a compound, and also an important safety index of combustible liquid. This paper analyzed the relationship between flash points and molecular structures of oxygen-containing 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 N2/3, 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%. |
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