Publication | Closed Access
A New Group Contribution Method for Estimating Critical Properties of Organic Compounds
39
Citations
6
References
2001
Year
EngineeringChemical AnalysisMolecular BiologyOrganic ChemistryEstimating Critical PropertiesComputational ChemistryChemistryPhysical PropertiesCritical Properties TcStructure DeterminationStructure ElucidationNew Division MethodAnalytical ChemistryStatisticsOrganic CompoundsBiophysicsMolecular SolidChemometric MethodChemometricsPhysical ChemistryQuantum ChemistryCrystallographyNatural SciencesMolecular Property
A new division method of molecular structural units involving group adjacent atom pairs has been developed. Expressions for estimating critical properties Tc, Pc, and Vc have been proposed, with the numerical values of relative structural unit parameters presented. The average percent deviations of estimation of the above three physical properties are 0.73, 2.47, and 1.41, respectively.
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