Potrich, E. published the artcileThermodynamic properties of formation estimated to biodiesel esters using gaussian quantum chemistry software and group contribution method of constantinou and gani, Recommanded Product: Methyl decanoate, the main research area is biodiesel ester Gaussian quantum chem constantinou gani thermodn property.
A lot of recent research has focused on the study of biocatalysts and nanocatalysts to improve biodiesel production However, knowledge of the thermodn. properties of the reaction components is necessary. In this work, the enthalpy of formation and Gibbs free energy of formation for Me to pentyl esters were calculated using the Gaussian quantum chem. software (model B3LYP/6-31G(d, p)) and the group contribution method of Constantinou and Gani (MCG). The values obtained by both methodologies present certain differences in relation to the values in the literature. Thus, three correction parameters, which were based on the number of atoms of 26 different mols., were estimated by minimizing the error function and later used to extrapolate the results to larger mols. of interest. After the use of the correction parameters, the mean deviation between the exptl. and calculated values by Gaussian was 0.723% for enthalpy and 1.087% for Gibbs, whereas for MCG, it was 1.324 and 2.540%, resp. As the methodol. proved to be efficient, the thermodn. properties of the formation of 23 esters that compose the biodiesel were estimated These properties are of great importance, mainly for the calculation of chem. equilibrium and reaction data in the development of new catalysts.
Chemical Industry & Chemical Engineering Quarterly published new progress about Biodiesel fuel. 110-42-9 belongs to class esters-buliding-blocks, name is Methyl decanoate, and the molecular formula is C11H22O2, Recommanded Product: Methyl decanoate.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics