Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological Descriptors

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 cor...

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Detalles Bibliográficos
Autores principales: Duchowicz, Pablo Román, Castro, Eduardo Alberto
Formato: Articulo
Lenguaje:Inglés
Publicado: 2002
Materias:
Química
Ciencias Exactas
topological molecular parameters
QSAR/QSPR theory
extrathermodynamic parameter
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/142094
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-142094
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Ciencias Exactas
topological molecular parameters
QSAR/QSPR theory
extrathermodynamic parameter
spellingShingle Química
Ciencias Exactas
topological molecular parameters
QSAR/QSPR theory
extrathermodynamic parameter
Duchowicz, Pablo Román
Castro, Eduardo Alberto
Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological Descriptors
topic_facet Química
Ciencias Exactas
topological molecular parameters
QSAR/QSPR theory
extrathermodynamic parameter
description 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.
format Articulo
Articulo
author Duchowicz, Pablo Román
Castro, Eduardo Alberto
author_facet Duchowicz, Pablo Román
Castro, Eduardo Alberto
author_sort Duchowicz, Pablo Román
title Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological Descriptors
title_short Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological Descriptors
title_full Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological Descriptors
title_fullStr Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological Descriptors
title_full_unstemmed Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological Descriptors
title_sort prediction of critical temperatures and critical pressures of some industrially relevant organic substances from rather simple topological descriptors
publishDate 2002
url http://sedici.unlp.edu.ar/handle/10915/142094
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