| dc.contributor | | en-US |
| dc.creator | Mohammaei, Fahimeh | |
| dc.creator | Mohammadinasab, Esmat | |
| dc.date | 2018-09-12 | |
| dc.date.accessioned | 2019-09-10T17:53:39Z | |
| dc.date.available | 2019-09-10T17:53:39Z | |
| dc.identifier | http://www.jcchems.com/index.php/JCCHEMS/article/view/765 | |
| dc.identifier.uri | https://revistaschilenas.uchile.cl/handle/2250/108734 | |
| dc.description | Carboxylic acids have clearly been absent from the quantitative structure-property relationship literature. The studies of the quantitative structure–property relationships (QSPR) involve various chemometric methods in which the physico-chemical behavior of a compound is correlated with its structure represented by the structural indices. For example, QSPR methods are applied for the prediction of octanol-water partition coefficient of an organic compound. In this study, the relationship between the octanol/water coefficient partition and molecular descriptors was investigated. Also, the multiple linear-regression method based on QSPR methodology was applied to predict the Log P of saturated mono-carboxylic acids C1-C22. On the other hand, the relation [ Log P = - 0.426 ( Platt ) + 0.190 ( V/ A°3 ) - 0.155 ( Max.P.A/ A°2 ) - 1.914 ( X ) - 1.576 ; N = 22, R2 = 0.995 , F = 917.005, DW=1.391] was generated for selected mono-carboxylic acids. The results of study indicated that the Platt, Randic, Volume and Maximum-Projection-Area descriptors have an important role in predicting the octanol/water coefficient partition of saturated monocarboxylic acids (C1- C22). | en-US |
| dc.format | application/pdf | |
| dc.language | eng | |
| dc.publisher | Sociedad Chilena de Química | en-US |
| dc.relation | http://www.jcchems.com/index.php/JCCHEMS/article/view/765/256 | |
| dc.rights | Copyright (c) 2018 Journal of the Chilean Chemical Society | en-US |
| dc.rights | http://creativecommons.org/licenses/by-nc-sa/4.0 | en-US |
| dc.source | Journal of the Chilean Chemical Society; Vol 63, No 3 (2018): Journal of the Chilean Chemical Society | en-US |
| dc.source | 0717-9707 | |
| dc.subject | Octanol-Water Coefficient Partition; MLR Method; Saturated Monocarboxilic Acid | en-US |
| dc.title | COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORS | en-US |
| dc.type | info:eu-repo/semantics/article | |
| dc.type | info:eu-repo/semantics/publishedVersion | |
| dc.type | | en-US |
