화학공학소재연구정보센터
Przemysl Chemiczny, Vol.96, No.8, 1673-1676, 2017
The use of QSAR methods to determine physicochemical properties on the example of 3-hydroxy-2,2,4-trimethylpentylisobutyrate
D., b.p., water soly. and viscosity of the hydroxyester were detd. exptl. as well as by using a specialized computer software based on the quant. relationship between chem. structure and chem. activity to cf. the results obtained by both methods. The computer software was successfully used to det. d. and b.p. for which the relative errors were 2.9 and 2.1%, resp. In contrast, the conformity of water soly. and viscosity was not good enough and the relative errors exceeded 50%.