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

dc.creatorDuchowicz, Pablo Román
dc.creatorCastro, Eduardo Alberto
dc.date2002
dc.date2022-09-14T18:07:50Z
dc.date.accessioned2023-07-15T05:08:14Z
dc.date.available2023-07-15T05:08:14Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/142094
dc.identifierissn:1070-3632
dc.identifierissn:1608-3350
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7472224
dc.descriptionThe 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.
dc.descriptionInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
dc.formatapplication/pdf
dc.format1867-1873
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by/4.0/
dc.rightsCreative Commons Attribution 4.0 International (CC BY 4.0)
dc.subjectQuímica
dc.subjectCiencias Exactas
dc.subjecttopological molecular parameters
dc.subjectQSAR/QSPR theory
dc.subjectextrathermodynamic parameter
dc.titlePrediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Substances from Rather Simple Topological Descriptors
dc.typeArticulo
dc.typeArticulo


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