화학공학소재연구정보센터
Industrial & Engineering Chemistry Research, Vol.49, No.2, 929-932, 2010
Prediction of Triple-Point Temperature of Pure Components Using their Chemical Structures
A quantitative Structure property relationship study was performed to develop a model for the prediction of triple-point temperature of pure components. For developing this model, 638 Pure components were used, and, for whichever, 1664 molecular descriptors were determined. As a standard tool for Subset variable selection, genetic algorithm-based multivariate linear regression (GA-MLR) technique was used. The obtained model is a seven parameters multilinear equation that has a squared correlation coefficient of 0.9410 (R-2 = 0.9410).