Cationic Polymerization

Cramail, Henri; Deffieux, Alain

doi:10.1002/9783527619313.ch8

Cited by 1 publication

(1 citation statement)

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“…As far as their industrial usage goes, oxygen heterocycles are key ingredients in the manufacture of polyacetals. Polyoxymethylene (POM), for example, is manufactured by polymerizing 1,3,5-trioxane and, if a co-monomer is included, by copolymerizing various 1,3-dioxolanes [3]. Generally, the world market for engineering plastics is growing and, as an example, the demand for POM in China alone was estimated to increase from 140 kt in 2003 to 180 kt in 2005 [4].…”

Section: Introductionmentioning

confidence: 99%

Predicting thermochemical parameters of oxygen-containing heterocycles using simple QSPR models

Adams

Clauss²,

Meunier³

et al. 2006

Molecular Simulation

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Quantitative structure -property relationships for the prediction of standard enthalpies and entropies of formation as well as standard molar heat capacities for small oxygen heterocyclic compounds were developed, using 1D, 2D and 3D descriptors and experimental or computed thermochemical data. To develop the models, the data set was split into test and training sets using D-optimal experimental design to generate a diverse training set. Internal (R 2 cross-validated ¼ 0.898 2 0.998) and external (R 2 cross-validated ¼ 0.847 2 0.996) validation showed the models to be both stable and highly predictive. Enthalpies of formation were best described by electrotopological, atomic composition and molecular refractivity descriptors, while Kier and Hall x and k descriptors as well as the number of rotatable bonds appear frequently in models describing the entropy of formation of these compounds. Heat capacity models often feature the molecular area descriptor as well as the Kier and Hall 0 x descriptor and the number of methyl groups present in the molecule.

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Section: Introductionmentioning

confidence: 99%