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On Structural Descriptors for Fatty Alcohols and Quantitative Structure Property Relationship (QSPR)

A new molecular distance edge (MDE) vector which can be applied to describe the structure of fatty alcohol molecules is proposed by using dying factors to describe the hydroxyl group ( OH) based on the molecular distance edge (MDE) vector of alkanes. The multiple linear regression (MLR) method is used to develop a model between the molecular distance edge (MDE) vector and boiling point (T B) of 124 fatty alcohol samples. The correlation coefficient and rout mean squares of the quantitative structure property relationship (QSPR) model are R =0.9946 and ξ RMS =3.26 K respectively. Then 5 predictive models are developed by using 99 fatty alcohols selected at random from the total 124 fatty alcohols as the training sets and their performances are demonstrated by employing 25 samples selected as the testing sets. And good results are obtained with the mean values of R and ξ RMS between the calculated T B value and experimental T B value being R=0.9941 and ξ RMS =3.45.All these results show that the predicted T B values are in good accordance with the experimental data.