QSPR modelling for intrinsic viscosity in polymer–solvent combinations based on density functional theory

S Wang, M Cheng, L Zhou, Y Dai… - SAR and QSAR in …, 2021 - Taylor & Francis
Linear and nonlinear quantitative structure–property relationship (QSPR) models were
developed based on a dataset with 65 polymer-solvent combinations. Seven quantum …

DFT-based theoretical prediction of intrinsic viscosity of polymer solutions

L Dang, S Zhang - SAR and QSAR in Environmental Research, 2018 - Taylor & Francis
ABSTRACT A four-descriptor quantitative structure–property relationship model was
constructed to predict 65 intrinsic viscosities [η] of polymer solutions. Four quantum chemical …

Prediction of intrinsic viscosity in polymer–solvent combinations using a QSPR model

A Afantitis, G Melagraki, H Sarimveis, PA Koutentis… - Polymer, 2006 - Elsevier
In this work, a linear quantitative structure–property relationship (QSPR) model is presented
for the prediction of intrinsic viscosity in polymer solutions. The model was produced by …

A simple correlation for reliable prediction of intrinsic viscosity (limiting viscosity number) of different polymer-solvent combinations

MH Keshavarz, M Shafiee, BN Jazi - Fluid Phase Equilibria, 2022 - Elsevier
Intrinsic viscosity (limiting viscosity number) of a dilute polymer solution is one of the most
fundamental properties of polymers for solubility parameters calculation, determining the …

Prediction of the conformational property for polymers using quantum chemical descriptors

X Yu, B Yi, Z Xie, X Wang, F Liu - Chemometrics and intelligent laboratory …, 2007 - Elsevier
In this work, a linear quantitative structure–property relationship (QSPR) model was
presented for the prediction of polymeric conformational property, the molar stiffness function …

QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN

F Gharagheizi - Computational materials science, 2007 - Elsevier
A quantitative structure–property relationship (QSPR) treatment of intrinsic viscosity of
polymer solutions was performed by means of a genetic algorithm based multivariate linear …

Estimation of the liquid viscosity of organic compounds with a quantitative structure− property model

O Ivanciuc, T Ivanciuc, PA Filip… - Journal of chemical …, 1999 - ACS Publications
A QSPR (quantitative structure− property relationship) model for the estimation of the liquid
viscosity of a large variety of organic compounds was established using the CODESSA …

Estimation of water solubility of polycyclic aromatic hydrocarbons using quantum chemical descriptors and partial least squares

GN Lu, Z Dang, XQ Tao, C Yang… - QSAR & combinatorial …, 2008 - Wiley Online Library
Abstract Quantitative Structure‐Property Relationship (QSPR) modeling is a powerful
approach for predicting the properties of environmental organic pollutants from their …

A QSPR study for predicting θ (LCST) and θ (UCST) in binary polymer solutions

JQ Wu, XQ Gong, Q Wang, F Yan, JJ Li - Chemical Engineering Science, 2023 - Elsevier
Lower critical solution temperature (LCST) and upper critical solution temperature (UCST)
are key thermodynamic properties of binary polymer solutions. In this work, quantitative …

A genetic programming-based QSPR model for predicting solubility parameters of polymers

Dİ Koç, ML Koç - Chemometrics and Intelligent Laboratory Systems, 2015 - Elsevier
In this study, linear and nonlinear quantitative structure-property relationship (QSPR)
models, respectively called the multiple linear regression based QSPR (MLR-QSPR) model …