Determination of Critical Properties of Alkanes Derivatives using Multiple Linear Regression

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Mohammadinasab Esmat

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Journal: Iranian Journal of Mathematical Chemistry Year:2017 | Volume:8 | Issue:2 Page(s): 199-220

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Information Journal Paper

Title

Determination of Critical Properties of Alkanes Derivatives using Multiple Linear Regression

Author(s)

Mohammadinasab Esmat | Issue Writer Certificate

Keywords

AlkanesQ1

MLRQ2

Critical propertiesQ1

QSPRQ2

Abstract

This study presents some mathematical methods for estimating the Critical properties of 40 different types of Alkanes and their derivatives including critical temperature, critical pressure and critical volume. This algorithm used QSPR modeling based on graph theory, several structural indices, and geometric descriptors of chemical compounds. Multiple linear regression was used to estimate the correlation between these Critical properties and molecular descriptors using proper coefficients. To achieve this aim, the most appropriate molecular descriptors were chosen from among 11 structural and geometric descriptors in order to determine the Critical properties of the intended molecules. The results showed that among all the proposed models to predict critical temperature, pressure and volume, a model including the combination of such descriptors as hyper-Wiener, Platt, MinZL is the most appropriate one.

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APA: Copy

Mohammadinasab, Esmat. (2017). Determination of Critical Properties of Alkanes Derivatives using Multiple Linear Regression. IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY, 8(2 ), 199-220. SID. https://sid.ir/paper/205547/en

Vancouver: Copy

Mohammadinasab Esmat. Determination of Critical Properties of Alkanes Derivatives using Multiple Linear Regression. IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY[Internet]. 2017;8(2 ):199-220. Available from: https://sid.ir/paper/205547/en

IEEE: Copy

Esmat Mohammadinasab, “Determination of Critical Properties of Alkanes Derivatives using Multiple Linear Regression,” IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY, vol. 8, no. 2 , pp. 199–220, 2017, [Online]. Available: https://sid.ir/paper/205547/en

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