PREDICTION OF SURFACE-TENSION OF ORGANIC LIQUIDS

With the use of QSPR procedure, graph theory and several techniques of physical and theoretical organic chemistry, a simple quantitative reg ression equation was derived making it possible to predict values of s urface tension sigma of liquid organic compounds of various classes wi th good accuracy. In this equation, three blocks of descriptors were u sed characterizing charge distribution on atoms of molecules, a ratio between polar and apolar van der Waals surface areas, and branching of molecules. It was noted that the values of surface tension correlate poorly with each single descriptor, thus, indicating a fine balance be tween descriptor contributions in the equation derived and their compl ex involvement in the description of sigma.