Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances
Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska & Jerzy Leszczynski
Journal of Mathematical Chemistry volume 47, pages355–369 (2010)
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).
| Information | |
|---|---|
| Content Type | Non OER |
| DOI | https://doi.org/10.1007/s10910-009-9574-9 |
| Content Link | https://link.springer.com/article/10.1007%2Fs10910-009-9574-9 |
| Content Status | publish |
| Number of Comments | No Comments |
| Date Published | |
| Content Tags | Cheminformatics, Publication |
