Quantitative Modeling of Physical Properties of Crude Oil Hydrocarbons Using Volsurf+ Molecular Descriptors

• Autorzy: Saaidpour S. , Ghaderi F.

Identyfikatory

DOI

10.12921/cmst.2016.0000022

• Języki publikacji: EN

Abstrakty

EN

The quantitative structure-property relationship (QSPR) method is used to develop the correlation between structures of crude oil hydrocarbons and their physical properties. In this study, we used VolSurf+ descriptors for QSPR modeling of the boiling point, Henry law constant and water solubility of eighty crude oil hydrocarbons. A subset of the calculated descriptors selected using stepwise regression (SR) was used in the QSPR model development. Multivariate linear regressions (MLR) are utilized to construct the linear models. The prediction results agree 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, Henry law constant 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 a set of 16 compounds demonstrates that the new models are reliable with good predictive accuracy and simple formulation.

Słowa kluczowe

EN

boiling point; water solubilit; Henry’s law constant; crude oil hydrocarbons; volsurf+ descriptors

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2016
• Tom: Vol. 22, No. 3
• Strony: 133--141
• Opis fizyczny: Bibliogr. 53 poz., rys.

Twórcy

autor

Saaidpour S.

• Department of Chemistry, Faculty of Science Sanandaj Branch, Islamic Azad University, Sanandaj, Iran

autor

Ghaderi F.

• Department of Chemistry, Faculty of Science Sanandaj Branch, Islamic Azad University, Sanandaj, Iran

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Uwagi

PL

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę.