COMPUTER-ASSISTED APPROACH TO DEVELOP A NEW PREDICTION METHOD OF LIQUID VISCOSITY OF ORGANIC-COMPOUNDS

A predictive method, based on quantitative structure-activity relation ship (QSAR) techniques, has been developed for liquid viscosities of o rganic compounds. On the basis of the set of data including viscosity and other 18 physicochemical properties of 116 organic compounds of di verse structure over a viscosity range of 0.197-19.9mPa . s, two basic models using both multiple linear regression and partial least square s regression have been developed and their prediction abilities compar ed. The results recommend the traditional multiple linear regression m odel. The basic model has been developed further to cover about 230 co mpounds. Required parameters for the predictive model can be readily a vailable or calculated purely from structural information. The predict ion result is critically compared with four existing approaches in ver satility and reliability. This approach can be used for the reasonably accurate prediction of liquid viscosities for a wide variety of organ ic compounds based on chemical structure.