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A method to estimate the enthalpy of formation of organic compounds with chemical accuracy
A model that yields chemical accuracy for a broad range of organic molecules is presented. The range of applicability of such an accurate model is very broad: it can be used by chemists to predict equilibria while fostering new chemistries and allow process engineers to make more reliable designs. The model which is group-contribution (GC) based, estimates gas phase standard enthalpy of formations (DeltafHogas) of organic compounds. To achieve the chemical accuracy, a systematic property-data-model analysis, which allows efficient use of knowledge of the experimental data of DeltafHogas and the molecular structural information is employed. Based on the findings of property-data-model analysis, new structural parameters are defined and included in the GC-model to provide additional structural information for compounds having large correlation errors and to thereby improve accuracy of DeltafHogas predictions through better correlation of data. For parameter estimation, a data-set containing 861 experimentally measured values of a wide variety of organic compounds (hydrocarbons, oxygenated compounds, nitrogenated compounds, multifunctional compounds, etc.) is used. The developed property model for DeltafHogas is fully predictive and is based exclusively on the molecular structure of the organic compound. Compared to other currently used property prediction methods, the developed GC-model for DeltafHogas provides significant improvement in accuracy with an average absolute error of 1.75 kJ/mol and standard deviation of 2.61 kJ/mol.
Note that a catalyst decreases the activation energy for both the forward and the reverse reactions and hence accelerates both the forward and the reverse reactions.Quality Control of 2,3-Dichloroquinoxaline, you can also check out more blogs about2213-63-0
Reference£º
Quinoxaline – Wikipedia,
Quinoxaline | C8H6N1360 | ChemSpider