QSPR study on benzene derivatives have been made using recently introduced topological methodology. In this study the relationship between the Randic' (x'), Balaban (J), Szeged (Sz),Harary (H), Wiener (W), HyperWiener and Wiener Polarity (WP) to the thermal energy (Eth), heat capacity (CV) and entropy (S) of benzene derivatives is represented. Physicochemical properties are taken from the quant...

We present an extended QSPR modeling of solubilities of about 500 substances in series of up to 69 diverse solvents. The models are obtained with our new software package, CODESSA PRO, which is furnished with an advanced variable selection procedure and a large pool of theoretically derived molecular descriptors. The squared correlation coefficients and squared standard deviations (variances) r...

QSPR correlation equations were developed for the prediction of the solubilities of organic gases and vapors in water. A two-parameter correlation with the squared correlation coefficient R2 ) 0.977 gives excellent predictions for 95 alkanes, cycloalkanes, alkenes, alkylarenes, and alkynes. A satisfactory description (R2 ) 0.941) of the gas solubilities of 406 organic compounds with a large str...

Recently, 1D NMR and IR spectra have been proposed as descriptors containing 3D information. And, as such, said to be suitable for making QSAR and QSPR models where 3D molecular geometries matter, for example, in binding affinities. This paper presents a study on the predictive power of 1D NMR spectra-based QSPR models using simulated proton and carbon 1D NMR spectra. It shows that the spectra-...

Quantitative structure-property relationship (QSPR) models are developed to predict the logarithm of infinite dilution activity coefficient of hydrocarbons, oxygen containing organic compounds and halogenated hydrocarbons in water at 298.15 K. The description of the molecular structure in terms of quantum-connectivity descriptors allows to obtain more simple QSPR models because of the quantum-c...

Insubria QSPR PaDEL-Descriptor model for Vapor Pressure prediction of Polybrominated Diphenyl Ethers. 1.2.Other related models: E. Papa, S. Kovarich, P. Gramatica, 2009, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers, QSAR & Comb.Sci. 28, 790-796. [9] 1.3.Software coding the model: [1]PaDEL-Descriptor 2.18 A ...

The Particle Swarm Optimization (PSO) and Support Vector Machines (SVMs) approaches are used for predicting the thermodynamic parameters for the 1:1 inclusion complexation of chiral guests with beta-cyclodextrin. A PSO is adopted for descriptor selection in the quantitative structure-property relationships (QSPR) of a dataset of 74 chiral guests due to its simplicity, speed, and consistency. Th...

A phenomenological study of solubility has been conducted using a combination of quantitative structure-property relationship (QSPR) and principal component analysis (PCA). A solubility database of 4540 experimental data points was used that utilized available experimental data into a matrix of 154 solvents times 397 solutes. Methodology in which QSPR and PCA are combined was developed to predi...

The vapor pressures and the aqueous solubilities of 411 compounds with a large structural diversity were investigated using a quantitative structure-property relationship (QSPR) approach. A five-descriptor equation with the squared correlation coefficient (R2) of 0.949 for vapor pressure and a six-descriptor equation with R2 of 0.879 for aqueous solubility were obtained. All descriptors were de...

Working fluid selection is crucial for organic Rankine cycles (ORC). In this study, the relationship between molecular structure and ORC performance was established based on quantitative structure–property (QSPR) working parameterized model (WFPM), from which an actively designed. First, QSPR with four properties, namely, critical temperature (Tc), boiling point (Tb), pressure (pc), isobaric he...