Abstract: In this paper,a quantitative structure property relationship (QSPR) model is developed to predict the viscosity vs.temperature profile based on structural features of hydrocarbon compounds.The viscosity data sets of 254 hydrocarbon compounds at different temperatures are collected.An improved Andrade equation is chosen to describe viscosity vs.temperature curves of hydrocarbon compounds and two Andrade equation parameters (named B and T0) of compounds are obtained through regressing the experimental data.On this basis,an associated model is constructed between structural parameters of compounds and Andrade equation parameters.Molecular weights and 15 groups are served as the structure characteristic parameters of molecular to establish an artificial neural network (ANN) model to estimate Andrade model parameters B and T0 in terms of structural information of compounds.The average relative errors are 3.59% and 1.27%,respectively.The viscosity vs.temperature performances of compounds are calculated based on the predicted Andrade model parameters and the absolute mean deviation of predicted values is 0.42 mPa·s compared with experimental data.
蔡广庆, 张霖宙. 烃类液体黏度的定量结构性质预测模型[J]. 现代化工, 2018, 38(7): 204-207,209.
CAI Guang-qing, ZHANG Lin-zhou. Prediction model of QSPR for hydrocarbon liquid viscosities. Modern Chemical Industry, 2018, 38(7): 204-207,209.
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