Boiling Point of a Set of Alkanes,Alcohols and Chloroalkanes: QSAR with Atom Type Electrotopological State Indices Using Artificial Neural Networks

Abstract

The normal boiling point is modeled for a set of 372 saturated compounds, including 154 alkanes, 108 alcohols and 110 (poly)chloroalkanes. The newly introduced atom type electrotopological state indices serve as the structure variables and artificial neural networks (with back propagation of error) are used for the analysis. A network with a 6:7:1 architecture produces an average relative error of 0.97% for the whole data set, including the 21% of the data used as the test set. The mean absolute error (MAE) for this model is 4.00 for the whole set, corresponding to an rms error of 5.41; for the test set the MAE is 4.03 with an rms of 5.23. The low error on the test set indicates that this model has predictive power.