基于基团贡献法单一成分有机液体闪点预测模型  

Prediction of Flash Points for Pure-component Organic Liquid Based on Group Contribution Method

作　　者：杜宇 李翠娟 熊中强 于艳军 韩伟 杨永超 李宁涛 王利兵 Du Yu;Li Cuijuan;Xiong Zhongqiang;Yu Yanjun;Han Wei;Yang Yongchao;Li Ningtao;Wang Libing(Technical Center for Safety of Industrial Products of Tianjin Customs,Tianjin 300457,China;Jiaozhou Branch of Qingdao Municipal Bureau of Ecology and Environment,Qingdao 266300,China)

机构地区：[1]天津海关工业产品安全技术中心,天津300457 [2]青岛市生态环境局胶州分局,山东青岛266300

出　　处：《广东化工》2024年第19期97-100,共4页Guangdong Chemical Industry

基　　金：天津海关揭榜挂帅项目(2022THK02);国家重点研发计划课题(2022YFF0607205,2022YFC3002401)。

摘　　要：聚焦单一成分的有机液体,建立了一个基于基团贡献法的闪点预测模型。按照化学物质结构,模型预先定义了45个基团,并确定了每个基团对闪点预测模型的贡献值(或权重)。以化学物质的正常沸点和各个基团数量作为模型的输入参数,闪点值作为输出结果。方法选取DIPPR 801数据库中10类144种有机液体作为实验样本,采用最小二乘法(Ordinary Least Square,OLS)拟合模型,随机选取其中120种作为训练集,另外24种作为预测集。结果表明,模型的平均绝对偏差(Average Absolute Deviation,AAD)、平均绝对相对误差(Average Absolute Relative error,AARE)和相关系数(R)分别为3.67,1.18%和0.983,单一成分有机液体的闪点预测值与实验值符合良好,可为口岸现场液体类化学品易燃危险性质评估提供技术指导。A prediction model based on Group Contribution Method(GCM)was established for the prediction of flash points for pure-component organic liquid.According to the structure of chemical substances,the model predefined 42 function groups,and the contribution value(or weight)of each group to the flash point prediction model had been determined.The normal boiling point(NBP)of chemical substances and the amount of each function group were utilized as input parameters,as well as flash point value as output results in the prediction model.144 organic liquids of 10 classes in DIPPR 801 database were selected as experimental samples,Ordinary Least Square(OLS)method was used to fit the model.120 of samples were randomly selected as training sets and the other 24 as prediction sets.The results showed that the predicted flash point value of pure-component organic liquid was in good agreement with the experimental value.The Average Absolute Deviation(AAD),Average Absolute Relative error(AARE)and correlation coefficient were 3.67,1.18%and 0.983,respectively.The proposed model could provide technical guidance for the evaluation of flammable and dangerous properties of liquid chemicals at port site.

关 键 词：基团贡献法 有机液体 单一成分 最小二乘法 闪点预测 

分 类 号：TQ[化学工程]