Use of the DIPPR Database for the Development of QSPR Correlations: Solid Vapor Pressure and Heat of Sublimation of Organic Compounds

A group-contribution method has been developed to estimate the heat of sublimation (DHsub) at the triple point for organic solids. The correlation was developed using DHsub values from a training set of 218 compounds, and it was tested by comparing predicted and solid vapor pressures for 87 compounds (1103 data points). The predicted solid vapor pressures were obtained from the DHsub correlation using the Clausius–Clapeyron equation. The absolute average deviation in the logarithm of vapor pressure was 0.371. The new method compares favorably with Bondi’s method for prediction of DHsub and represents an improvement over other available methods for predicting solid vapor pressures.