Prediction of Standard Enthalpy of Formation by a QSPR Model

Correction: Vatani, A., et al. Prediction of Standard Enthalpy of Formation by a QSPR Model. Int. J. Mol. Sci. 2007, 8, 407–432.

International Journal of Molecular Sciences ISSN 1422-0067 www.mdpi.com/journal/ijms Correction Correction: Vatani, A., et al. Prediction of Standard Enthalpy of Formation by a QSPR Model. Int. J. Mol. Sci. 2007, 8, 407-432. Ali Vatani, Mehdi Mehrpooya * and Farhad Gharagheizi Department of Chemical Engineering, Faculty of Engineering, University of Tehran, P.O.Box: 113654563, Tehran, Iran * Au...

Random forests for feature selection in QSPR Models - an application for predicting standard enthalpy of formation of hydrocarbons

BACKGROUND One of the main topics in the development of quantitative structure-property relationship (QSPR) predictive models is the identification of the subset of variables that represent the structure of a molecule and which are predictors for a given property. There are several automated feature selection methods, ranging from backward, forward or stepwise procedures, to further elaborated ...

QSPR Analysis with Curvilinear Regression Modeling and Topological Indices

Topological indices are the real number of a molecular structure obtained via molecular graph G. Topological indices are used for QSPR, QSAR and structural design in chemistry, nanotechnology, and pharmacology. Moreover, physicochemical properties such as the boiling point, the enthalpy of vaporization, and stability can be estimated by QSAR/QSPR models. In this study, the QSPR (Quantitative St...

Prediction of the adsorption capability onto activated carbon of liquid aliphatic alcohols using molecular fragments method

Quantitative structure-property relationship (QSPR) for estimating the adsorption of aliphatic alcohols onto activated carbon were developed using substructural molecular fragments (SMF) method. The adsorption capacity of activated carbon (gr/100grC) for 150 aliphatic alcohols onto activated carbon (AC) is studied under equilibrium conditions. Forward and backwards stepwise regression variable ...

Improving QSPR models for predicting standard enthalpy of formation with a hybrid approach for feature selection