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Title: Estimation of Some Properties of Pure Hydrocarbons from Their Molecular Structure
Authors: Fatma Samah Waheed Hussain 
Supervisor: Prof. Tareq A. Albahri
Degree Awarded: Degree in: Chemical Engineering
Keywords: Coefficient of Expansion, Group Contribution, Liquid Surface Tension, Molecular Structure, Pure Hydrocarbons, Quantitative Structure Property Relation, QSPR, Refractive Index, Solubility Parameter, Vapor Pressure
Issue Date: 2019
Publisher:  Kuwait university - college of graduate studies
Abstract: A structural group contribution method was applied to predict the refractive index ‘RI’, vapor pressure ‘VP’, coefficient of expansion ‘COE’, liquid surface tension ‘LST’, and solubility parameter ‘SP’ of pure hydrocarbons containing normal paraffins, olefins, cyclic compounds and aromatics as well as hydrocarbon isomers from their molecular structures. What is suggested for these property predictions is rather simple and the only requirement for estimations is the molecular structure of the compounds. A multivariable nonlinear regression based on the least square method was applied to attain several atom-type structural groups which can best fit the properties in this work. There were 30 atom-type structural groups for the refractive index property pertaining to 455 pure hydrocarbons. The proposed method for refractive index returned an average absolute error of 0.895% and a correlation coefficient of 0.9261. The predicted values deviated only slightly from the actual values. For the vapor pressure the results were 0.956 for the correlation coefficient while the average absolute deviation was 1.776 psia for 286 pure hydrocarbons using 29 atom-type structural groups. For the coefficient of expansion, the results were 0.9759 for the correlation coefficient and 0.000597% for the average absolute error for 301 pure hydrocarbons using 32 atom-type structural groups. For the liquid surface tension we had two models, 1 and 2, the statistical results were 0.9178 for the correlation coefficient, and the average deviation was 1.6713 dyne/cm for model 1. While the correlation coefficient was 0.9105 and the average deviation was 1.5338 dyne/cm for model 2. Both models had 16 structural groups that defined 451 pure hydrocarbons. Finally, for the solubility parameter the correlation coefficient was 0.9314 and the average absolute error was 2.09% while the average absolute deviation was 0.17 (cal/cm3)1/2 for 346 pure hydrocarbons using 32 atom-type structural groups.
Appears in Programs:0640 Chemical Engineering

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