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

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 R2 = 0.937, F = 2364.1 and s = 0.366.