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

Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances
Authored by:
Andrey A. Toropov
Alla P. Toropova
Emilio Benfenati
Danuta Leszczynska
Jerzy Leszczynski

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 Audience, Content type, English, Publication, Researcher