Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological Descriptors
- Autores
- Duchowicz, Pablo Román; Castro, Eduardo Alberto
- Año de publicación
- 2002
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- 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 - Materia
-
Química
Ciencias Exactas
topological molecular parameters
QSAR/QSPR theory
extrathermodynamic parameter - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/142094
Ver los metadatos del registro completo
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Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological DescriptorsDuchowicz, Pablo RománCastro, Eduardo AlbertoQuímicaCiencias Exactastopological molecular parametersQSAR/QSPR theoryextrathermodynamic parameterThe 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 Aplicadas2002info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf1867-1873http://sedici.unlp.edu.ar/handle/10915/142094enginfo:eu-repo/semantics/altIdentifier/issn/1070-3632info:eu-repo/semantics/altIdentifier/issn/1608-3350info:eu-repo/semantics/altIdentifier/doi/10.1023/a:1023490623950info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-15T11:24:19Zoai:sedici.unlp.edu.ar:10915/142094Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 11:24:20.149SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological Descriptors |
| title |
Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological Descriptors |
| spellingShingle |
Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological Descriptors Duchowicz, Pablo Román Química Ciencias Exactas topological molecular parameters QSAR/QSPR theory extrathermodynamic parameter |
| 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 |
| dc.creator.none.fl_str_mv |
Duchowicz, Pablo Román Castro, Eduardo Alberto |
| author |
Duchowicz, Pablo Román |
| author_facet |
Duchowicz, Pablo Román Castro, Eduardo Alberto |
| author_role |
author |
| author2 |
Castro, Eduardo Alberto |
| author2_role |
author |
| dc.subject.none.fl_str_mv |
Química Ciencias Exactas topological molecular parameters QSAR/QSPR theory extrathermodynamic parameter |
| topic |
Química Ciencias Exactas topological molecular parameters QSAR/QSPR theory extrathermodynamic parameter |
| dc.description.none.fl_txt_mv |
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 |
| 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. |
| publishDate |
2002 |
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2002 |
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article |
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publishedVersion |
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http://sedici.unlp.edu.ar/handle/10915/142094 |
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| dc.language.none.fl_str_mv |
eng |
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eng |
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openAccess |
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