Articulo
Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological Descriptors
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issn:1070-3632
issn:1608-3350
Author
Duchowicz, Pablo Román
Castro, Eduardo Alberto
Institutions
Abstract
The simplest topological molecular parameters were applied to predict critical temperatures and critical pressures in terms of the QSAR/QSPR theory. Through the development of four different calculation schemes, the convenience of using the atomic coordination numbers for different atoms and the corresponding identity of chemical bonds was shown. A satisfactory agreement between the theoretical and experimental data was attained. Some limitations of the proposed approach are pointed out. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas