Statistical Approaches to Estimating the Relative Contribution of Intermolecular Interactions in Aliphatic Alcohols: Application to QSPR/QSAR Modeling of Their Boiling Points
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Mohamed Nohair
, Noura Mallouk , Marouane Benmarzouk and El Morrakchi Mohssine
A three-layer feed forward neural network trained with a LevenbergMarquardt batch error back propagation algorithm has been used to model the strong relationships between the boiling point of aliphatic alcohols and intermolecular forces consisting both in Van Der Waals forces and polar interactions, respectively. For that purpose, we use the multifunctional autocorrelation method to provide an appropriate topological description. Two types of descriptors are generated: the first is commonly used in QSARs and QSPRs modelling, it gives a general description of the whole of the molecule; the second is attributed to the local description of the group hydroxyl. In this we have turned our interests to the explanatory capacities of our methodology to explore the relative contribution and/or the contribution profile of the input factors compared to the size of the molecule. The initial data set is divided into different subsets in increasing order of values of boiling point. Then, we explore the good descriptive ability of the molecular descriptors calculated solely from the modified autocorrelation method to carry out a variable analysis and give information about features of the compounds responsible for their boiling points. This is made possible by comparing the regression coefficients for the established linear model, and by using the Garson weight portioning method for the ANN analysis.
©2011 Walter de Gruyter GmbH & Co. KG, Berlin/Boston
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- Statistical Approaches to Estimating the Relative Contribution of Intermolecular Interactions in Aliphatic Alcohols: Application to QSPR/QSAR Modeling of Their Boiling Points
- Alumina Sintering Kiln Flame Image Retrieval Based on ANN and Flame Shape Feature
- Study of Flow Field, Power and Mixing Time in a Two-Phase Stirred Vessel with Dual Rushton Impellers: Experimental Observation and CFD Simulation
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- A Simplified Procedure for Quick Design of Dividing-Wall Columns for Industrial Applications
- Modeling and Energetic Analysis of Soybean Meal Drying in the Indirect Rotary Dryer
- Multivariable Fuzzy-Neural Model of Polymer Process
- Combined Experimental and Simulation (CFD) Analysis on Thermal Performance of Plate Heat Exchanger Using Kerosene as Working Fluid
- Modelling of Chromium Hexavalent Reduction by Ferrous Ion in a Batch Stirred Tank
- Process Simulation and Design of Reactive Distillation Column
- Modelling and Optimisation of an Industrial Ethylene Oxide Reactor
- Biofilter Response to Upsets in Process Conditions
- Optimization of Chemical Cleaning for Removal of Biofouling Layer
- Suspension Mixing Tank - Design Heuristic
- Pyrolysis Process Of Waste Polyethyleneterephtalate
- CFD Simulation of Solid Hold-Up in Gas-Solid Fluidized Bed at High Gas Velocities
- Non-Swirling Steady and Transient Flow Simulations in Short-Form Spray Dryers
- Development of a Hybrid Artificial Neural Network and Genetic Algorithm Model for Regime Identification of Slurry Transport in Pipelines
- Kinetics and Process Selectivity Studies for the Preparation of 3, 7-Dinitro-1, 3, 5, 7-Tetraazabicyclo [3, 3, 1] Nonane
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- Potential Impact on Activated Sludge Treatment from the Implementation of Cellulosic Ethanol Production at a Pulp and Paper Mill
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