Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships
The glass transition temperature, Tg, is one of the most important properties of amorphous polymers. The ability to predict the Tg value of a polymer preceding its synthesis is of enormous value. For this reason it is of great value to perform a predictive quantitative structure–property relationshi...
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Taylor and Francis Inc.
2017
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| LEADER | 11485caa a22010577a 4500 | ||
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| 001 | PAPER-17529 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518204849.0 | ||
| 008 | 190410s2017 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-85029668739 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Mercader, A.G. | |
| 245 | 1 | 0 | |a Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships |
| 260 | |b Taylor and Francis Inc. |c 2017 | ||
| 270 | 1 | 0 | |m Duchowicz, P.R.; Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, CCT La Plata-CONICET, UNLP, Diag. 113 y 64, Sucursal 4, C.C. 16, Argentina; email: pabloducho@gmail.com |
| 506 | |2 openaire |e Política editorial | ||
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| 520 | 3 | |a The glass transition temperature, Tg, is one of the most important properties of amorphous polymers. The ability to predict the Tg value of a polymer preceding its synthesis is of enormous value. For this reason it is of great value to perform a predictive quantitative structure–property relationships analysis of Tg, in this case a new set of halogenated polymers was used for this purpose. In addition, to corroborate our previous findings, the best way to encode the polymers structure for this type of studies was further tested finding that the optimal option is once more to use three monomeric units. The best linear model constructed from 153 molecular structures incorporated seven molecular descriptors and showed excellent predictive ability. Furthermore, the method showed to be very simple and straightforward for the prediction of Tg since three-dimensional descriptors are not required. © 2017 Taylor & Francis. |l eng | |
| 536 | |a Detalles de la financiación: Ministerio de Ciencia, Tecnología e Innovación Productiva | ||
| 536 | |a Detalles de la financiación: Universidad Nacional de La Plata, PIP11220130100311 | ||
| 536 | |a Detalles de la financiación: National Council for Scientific Research | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas | ||
| 536 | |a Detalles de la financiación: The authors thank the National Research Council of Argentina (CONICET) and INIFTA (CONICET, UNLP) for financial support. Pablo R. Duchowicz acknowledges the financial support from the National Research Council of Argentina (CONICET) PIP11220130100311 project and to Ministerio de Ciencia, Tecnología e Innovación Productiva for the electronic library facilities. | ||
| 593 | |a Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, CCT La Plata-CONICET, UNLP, La Plata, Argentina | ||
| 593 | |a Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Buenos Aires, Argentina | ||
| 690 | 1 | 0 | |a COMPUTATIONAL TECHNIQUES |
| 690 | 1 | 0 | |a COMPUTER MODELING AND SIMULATION |
| 690 | 1 | 0 | |a GLASS TRANSITIONS |
| 690 | 1 | 0 | |a HALOGENATED POLYMERS |
| 690 | 1 | 0 | |a QSPR |
| 690 | 1 | 0 | |a ENCODING (SYMBOLS) |
| 690 | 1 | 0 | |a FORECASTING |
| 690 | 1 | 0 | |a GLASS |
| 690 | 1 | 0 | |a HALOGENATION |
| 690 | 1 | 0 | |a POLYMERS |
| 690 | 1 | 0 | |a SIGNAL ENCODING |
| 690 | 1 | 0 | |a TEMPERATURE |
| 690 | 1 | 0 | |a COMPUTATIONAL TECHNIQUE |
| 690 | 1 | 0 | |a COMPUTER MODELING AND SIMULATION |
| 690 | 1 | 0 | |a HALOGENATED POLYMERS |
| 690 | 1 | 0 | |a MOLECULAR DESCRIPTORS |
| 690 | 1 | 0 | |a PREDICTIVE ABILITIES |
| 690 | 1 | 0 | |a QSPR |
| 690 | 1 | 0 | |a QUANTITATIVE STRUCTURES |
| 690 | 1 | 0 | |a THREE-DIMENSIONAL DESCRIPTORS |
| 690 | 1 | 0 | |a GLASS TRANSITION |
| 700 | 1 | |a Bacelo, D.E. | |
| 700 | 1 | |a Duchowicz, P.R. | |
| 773 | 0 | |d Taylor and Francis Inc., 2017 |g v. 22 |h pp. 639-648 |k n. 7 |p Int. J. Polym. Anal. Charact. |x 1023666X |w (AR-BaUEN)CENRE-5304 |t International Journal of Polymer Analysis and Characterization | |
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