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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%。
Flash point is a measure of the degree of combustibility of compounds and is an important safety indicator of flammable liquids. In this paper, we analyze the relationship between the flash points and molecular structure of oxygen-containing organic compounds (including alcohols, phenols, ethers, aldehydes, ketones, carboxylic acids, esters, etc.), extract and calculate the VDI, OEI, EDI, MVI and HB, and combined with two thirds of the molecular implicit hydrogenation (N) vertex number (N) Square (N ~ (2/3)), quantitative structure-property correlation analysis of the flash point of 81 oxygenated organic compounds in the training set. The results showed that the correlation coefficient (R) was 0.9909 and the standard deviation (s) was 6.39 for multivariate linear regression model with six parameters of N 2/3, VDI, EDI, OEI, MVI and HB. K, the average relative error (ARD) was 1.60%. The model was used to predict the flash point of 20 oxygenated organic compounds in the test set with an ARD of 1.84%.