Estimating the Thermodynamic Properties of Chemical Compounds, Based on Quantitative Structural Property Relationships

A mathematical model is developed for generalizing database information on the thermodynamic properties of pure substances. A way of estimating the values of thermodynamic functions (enthalpies of formation, entropies, and heat capacities) of chemical compounds from their structure is described. It is based on a linear regression that reflects the connection between a chosen set of compound characteristics and properties. A way of batch-processing of database information for preparing source samples is described. A way of obtaining model parameters is provided, along with the corresponding numerical values. Trial calculations are made that show good correlation with reference data.