STUDY ON THERMODYNAMICS OF ESTERIFICATION OF NAPHTHENIC ACID COMPOUNDS

Abstract

Abstract: In order to avoid the drawbacks of thermodynamics analysis for esterification of naphthenic compounds reported in the literatures, where use only one type of naphthenic compound, and the great deviation between the actual situation and the calculated results by the group contribution method, six model naphthenic acid compounds were selected including five-membered and/or six-membered ones with single, double and triple rings, respectively. The B3LYP algorithm of the Gaussian 09 program was used to calculate the thermodynamics parameters (ΔH,ΔS,ΔG) of the esterification of the model compounds with methanol, ethanol and ethylene glycol at temperature of 423.15-563.15K, and the parameter results were analyzed. It was showed that cyclohexanoic acid is easier than other naphthenic acid to react with the alcohols; the higher reaction temperature is favorable for the esterification. The thermodynamic results were analyzed and verified by molecular frontier orbital analysis.

Key words: naphthenic acid, esterification, thermodynamic analysis, algorithm

CLC Number:

References

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