Prediction of boiling point and water solubility of crude oil hydrocarbons using sub-structural molecular fragments method
Journal Title: Iranian Chemical Communication - Year 2016, Vol 4, Issue 4
Abstract
The quantitative structure–property relationship (QSPR) method is used to develop the correlation between structures of crude oil hydrocarbons (80 compounds) and their boiling point and water solubility. Sub-structural molecular fragments (SMF) calculated from structure alone were used to represent molecular structures. A subset of the calculated fragments selected using stepwise regression (forward and backward steps) (SR) was used in the QSPR model development. Multiple linear regressions (MLR) are utilized to construct the linear prediction model. The prediction results agrees well with the experimental values of these properties. The comparison results indicate the superiority of the presented models and reveal that it can be effectively used to predict the boiling point temperatures and water solubility values of crude oil hydrocarbons from the molecular structures alone. The stability and predictivity of the proposed models were validated using internal validation (leave one out and leave many out) and external validation. Application of the developed models to test set of 16 compounds demonstrates that the new models are reliable with good predictive accuracy and simple formulation.
Authors and Affiliations
Saadi Saaidpour, Faraidon Ghaderi
Keywords
Related Articles
- EP ID EP259698
- DOI -
- Views 140
- Downloads 0
Determination of trace amounts of chromium ions in water and food samples using ligand-less solid phase extraction-based modified nano-boehmite(AlOOH)
Chromium is one of the hazardous pollutants in industrial effluents. In this study, a new nano-boehmite modified with sodium dodecyl sulphate is developed for preconcentration trace amounts of chromium ions as a prior ste...
One-pot reductive Amination of Carbonyl Compounds using NaBH4 and Fe3O4 Magnetic Nanoparticles
One-pot reaction of aldehydes or ketons with aniline derivatives was performed using NaBH4 and Fe3O4 magnetic nanoparticles (MNPs). The optimum amount of Fe3O4 MNPs was 5 mol% under solvent free condition. The correspond...
Efficient procedure for the synthesis of quinoline derivatives by NbCl5.PEG and NbCl5 in glycerol as green solvent
Quinolines, an important class of potentially bioactive compounds, have been synthesized by treatment of O-aminoarylketones and carbonyl compounds utilizing niobium (V) chloride / polyethylenglycole(NbCl5.PEG) and niobiu...
Fe3O4@SiO2-SO3H as a recyclable heterogeneous nanomagnetic catalyst for the one-pot synthesis of substituted quinolines via Friedländer heteroannulation under solvent-free conditions
An efficient method has been developed for the Friedländer synthesis of substituted quinolines through a condensation reaction of 2-aminoaryl ketones with α-methylene ketones in the presence of a catalytic amount of nano...
Study on Mechanical and microcrystalline on hybrid nanocomposites by WAXS
The aim of this work is to probe the influence of nanoclay and turmeric spends content on microcrystalline of vinyl ester hybrid nanocomposites. A series of vinyl ester hybrid nanocomposites have been fabricated with var...