SVRC MODEL FOR PREDICTING THE LIQUID THERMAL CONDUCTIVITY OF A PURE ORGANIC COMPOUND CAPABLE OF USING A QSPR MODEL

摘要

PURPOSE: A SVRC(Scaled Variable Reduced Coordinate) model for predicting the liquid thermal conductivity of a pure organic compound is provided to predict a reliable value of the liquid thermal conductivity even for many organic compounds having unknown experimental values, thereby saving time and cost for an experiment.;CONSTITUTION: Hydrocarbon series experimental data is inputted. A molecule descriptor value about the liquid thermal conductivity of a hydrocarbon series organic compound is prepared. A necessary parameter for a SVRC formula is obtained. A QSPR(Quantitative Structure-Property Relationship) model about the liquid thermal conductivity at a 0.65 times temperature of a normal boiling point and at the normal boiling point of the parameter is built. Prediction performance is tested on the experimental data. If the test is satisfied, a liquid thermal conductivity prediction value by the model is selected as a liquid thermal conductivity value.;COPYRIGHT KIPO 2012