SVRC MODEL PREDICTING HEAT CAPACITY OF LIQUID OF PURE ORGANIC COMPOUND

摘要

PURPOSE: A scaled variable reduced coordinate(SVRC) model for predicting the liquid thermal capacity of pure organic compounds is provided to predict the liquid thermal capacity of pure compounds based on the specific values of molecular descriptors for the model. CONSTITUTION: Molecular descriptors for liquid thermal capacity of sample organic compounds are prepared. Parameters required for an SVRC formula are obtained. A quantitative structure-property relationship model with respect to liquid thermal capacity at a normal boiling point and at 0.55 times of the normal boiling point is established. The prediction performance of the model is tested based on the experimental data. If the result satisfies the test, the predicted liquid thermal capacity to the model is adopted as the liquid thermal capacity.