A simple structure-based calculator for estimating vapor pressure.

摘要

The development of an estimator for vapor pressure based upon organic functional groups is described. This vapor pressure calculator permits prediction of vapor pressure for a wide range of structural classes. The statistical quality of the derived coefficients is presented as well as the quality of the prediction of the training set of compounds. The calculator is then used to predict the vapor pressure of recently introduced agrochemicals to illustrate its performance. The significance of this calculator is that the agrochemical scientist can readily estimate the effects on vapor pressure of altering specific structural features of a molecule.