화학공학소재연구정보센터
Computers & Chemical Engineering, Vol.31, No.9, 1123-1130, 2007
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 14 compounds to their vapor pressures at 25 degrees 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. (c) 2006 Elsevier Ltd. All rights reserved.