Abstract
Quantitative structure-property relationship for the thermal decomposition of polymers is suggested. The data on architecture of monomers is used to represent polymers. The structures of monomers are represented by simplified molecular input-line entry system. The average statistical quality of the suggested quantitative structure-property relationships for prediction of molar thermal decomposition function Yd,1/2 is the following: r2 = 0.970 ± 0.01 and RMSE = 4.71 ± 1.01 (K × kg × mol-1).
Original language | English |
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Pages (from-to) | 1171-1181 |
Number of pages | 11 |
Journal | Journal of Mathematical Chemistry |
Volume | 52 |
Issue number | 5 |
DOIs | |
Publication status | Published - 2014 |
Keywords
- Monte Carlo method
- Polymer
- QSPR
- Thermal decomposition
ASJC Scopus subject areas
- Chemistry(all)
- Applied Mathematics