A simple equation for prediction of net heat of combustion of pure chemicals
A quantitative structure property relationship (QSPR) study was performed to develop a model for prediction of standard net heat of combustion of pure chemicals. For developing this model, 1714 pure chemicals 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 four parameters multi-linear equation that has a squared correlation coefficient of 0.9954 (R-2=0.9954). (c) 2007 Elsevier B.V. All rights reserved.
qspr standard net heat of combustion molecular modeling pure materials