用人工神经网络方法研究烷烃结构与辛烷值、沸点的关系

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDY OF ANTI-KNOCK INDEX AND BOILING POINT OF ALKANES USING ARTIFICIAL NEURAL NETWORKS METHOD

本文用人工神经网络拟合直链烷烃分子结构参数与其沸点和辛烷值，取得满意结果。

In this paper, the Quantitative Structure-Activity relationships of anti-knock index and boiling point of alkane were studied using the artificial neural networks method. It is showed that the numbers of different bond-type are good parameters to explain the anti-knock index and boiling point.Branches of alkane make alkane with a higher AKI and a lowerboiling point.