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...
Guardado en:
| Autores principales: | , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2002
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/142094 |
| Aporte de: |
| Sumario: | 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. |
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