Rapid QSPR model development technique for prediction of vapor pressure of organic compounds

Abstract

A novel QSPR development technique is proposed with the aim to combine the advantages of the two methods most frequently applied. A quantitative structure–property relationship (QSPR) is developed using this technique to relate the molecular structures of 645 diverse organic compounds to their vapor pressures at 25 °C expressed as log VP. The compounds are encoded with topological, electronic, geometrical, and hybrid type descriptors calculated by CODESSA PRO software. The best QSPR model involves four descriptors and has R 2 = 0.937, F = 2364.1 and s = 0.366.