2024 : 11 : 21

Mohammad Javad Chaichi

Academic rank: Professor
ORCID:
Education: PhD.
ScopusId:
HIndex:
Faculty: Faculty of Chemistry
Address:
Phone: 9113120679

Research

Title
Prediction of melting and boiling points of fatty acids and their derivatives using QSPR method
Type
Thesis
Keywords
Melting point, Boiling point, Fatty acids, QSPR, QSAR
Year
2024
Researchers Manar Amer Jabr Aljariavi(Student)، Zahra Pahlavan Yali(Advisor)، Mohammad Hossein Fatemi(PrimaryAdvisor)، Mohammad Javad Chaichi(PrimaryAdvisor)

Abstract

The purpose of this proposal is to offer a model for the quantitative structure-property relationship (QSPR) methodology to predict the melting and boiling temperatures of fatty acids. This method uses a mathematical model to quantitatively relate the molecular structure characteristics of compounds to their molecular properties. Scientists can develop computational models that precisely anticipate how changes to a compound's molecular structure will impact its chemical and physical properties through quantitative structure-property relationship investigations. Once built, a QSPR model can be used to predict the physicochemical properties of molecules that have not yet been investigated. To eliminate potentially dangerous virtual compounds before they are ever created, QSPR models can be used. To be more precise, the development of new compounds with enhanced properties will be aided by QSPR models based on molecular descriptors. QSPR may reduce the time and resources frequently devoted to research tasks like synthesis and experimentation. The originality of the current research is demonstrated by the fact that this method has never been utilized to forecast the melting and boiling temperatures of fatty acids after reviewing the literature