QSPR modeling of vitrification temperatures for polyarylene oxides

Application of QSPR to Binary Polymer/Solvent Mixtures: Prediction of Flory‐Huggins Parameters

“…The calculated χ 12 from Equation (8) for the training and test sets are listed in Table 1 and plotted in Figure 2 and 3; the results are comparable to those of the existing equation26 obtained using a bimolecular descriptors optimized Monte Carlo procedure for the same database. The following statistical parameters were obtained for the test set, which obviously satisfy the generally accepted conditions above:$\matrix{ {R_{{\rm ext}}^{\rm 2} = 0.9565 > 0.5} \hfill \cr {r^2 = 0.9788^2 = 0.9581 > 0.6} \hfill \cr {(r^2 - r_0^2 )/r^2 = (0.9581 - 0.9990)/0.9581 < 0.1} \hfill \cr {{\rm or}\,(r^2 - {r'_0}^2 )/r^2 = (0.9581 - 1.0000)/0.9581 < 0.1} \hfill \cr {0.85 \leq k = 0.983 \leq 1.15\quad {\rm or}\quad 0.85 \leq k' = 1.004 \leq 1.15} \hfill \cr }$ ${\rm Mor}_{{\rm 14m}} ({\rm sol})$ is one of the 3D molecular representations of structure based on electron diffraction descriptors (3D‐MoRSE descriptors)41, 42 which are calculated by summing atomic weights viewed by a different angular scattering function.…”

“…The reported 104 experimental χ 12 data (Table 1), including seven polymers and fifteen solvents, were divided into a training and test sets, each of 52 solutions, according to ref 26…”

“…However, there have been relatively few attempts to correlate the Flory‐Huggins parameters of binary polymer‐solvent mixtures. Recently, Toropov et al used both monomer units26 and nanosegments of polymers27 to develop models for the Flory‐Huggins parameters, where the bimolecular descriptors involved were calculated with the so‐called correlation weights of local graph invariants. However, the correlation weights of different chemical elements present in the molecular structure were obtained with a Monte Carlo optimization procedure based on the training set; therefore, these bimolecular descriptors are only applicable for the molecular structures of chemical elements which have been previously investigated.…”

Polymer Informatics

“…These include the dielectric constant [144], the dielectric dissipation factor (tan δ) [168], the solubility parameter [169], the molar thermal decomposition function [170], the vitrification temperature of polyarylene oxides [171], and quantities relating to molecularly imprinted polymers [172,173]. The interested reader is referred to the literature for further information.…”

Quantitative structure‐property relationships studies on free‐radical polymerization chain‐transfer constants for styrene

“…The most commonly used linear method is the stepwise multilinear regression analysis (MLRA), which can run forward or backward. The QSPR approach has been used quite extensively to predict many properties in polymer chemistry and physics, such as refractive index,10–17 glass transition temperature,12, 18–26 lower critical solution temperature,27–30 Flory‐Huggins parameters,31, 32 intrinsic viscosity,33, 34 solubility parameters,35 and monomer reactivity parameters 36–38. However, there have been relatively few attempts to correlate and predict the chain‐transfer constants.…”