Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances

摘要

Optimal descriptors calculated with international chemical identifier have been used to construct one-variable model of the normal boiling points of acyclic carbonyl substances. Attempts to calculate the model for three splits into training and test sets gave stable results. Statistical quality of the model is n = 150, r 2 = 0.9825, s = 4.96 °C, F = 8,312 (training set) and n = 50, r 2 = 0.9791, s = 4.68 °C, F = 2,249 (test set). Keywords QSPR - InChI - Normal boiling point - Acyclic carbonyl compounds