SVRC MODEL PREDICTING LIQUID VISCOSITY OF PURE ORGANIC

摘要

PURPOSE: A scaled variable reduced coordinate(SVRC) model for predicting the liquid viscosities of pure organic compounds is provided to save costs and times required for experiments by predicting reliable liquid viscosities of compounds with unknown experimental conditions. CONSTITUTION: Experimental data for sample organic compounds is input. Molecular descriptors for the liquid viscosities of the sample organic compounds are prepared. Parameters required for an SVRC formula are obtained. A quantitative structure-property relationship model with respect to the temperature, the critical point, and scaling index of the parameters with specific liquid viscosities is established. The prediction performance of the model is tested based on the experimental data. If the result satisfies the test, the predicted liquid viscosities to the model is adopted as the liquid viscosities.