Comparison between multi-linear- and radial-basis-function-neural-network-based QSPR models for the prediction of the critical temperature, critical pressure and acentric factor of organic compounds was written by Banchero, Mauro;Manna, Luigi. And the article was included in Molecules in 2018.SDS of cas: 763-69-9 The following contents are mentioned in the article:
Critical properties and acentric factor are widely used in phase equilibrium calculations but are difficult to evaluate with high accuracy for many organic compounds Quant. Structure-Property Relationship (QSPR) models are a powerful tool to establish accurate correlation between mol. properties and chem. structure. QSPR multi-linear (MLR) and radial basis-function-neural-network (RBFNN) models have been developed to predict the critical temperature, critical pressure and acentric factor of a database of 306 organic compounds RBFNN models provided better data correlation and higher predictive capability (an AAD% of 0.92-2.0% for training and 1.7-4.8% for validation sets) than MLR models (an AAD% of 3.2-8.7% for training and 6.2-12.2% for validation sets). The RMSE of the RBFNN models was 20-30% of the MLR ones. The correlation and predictive performances of the models for critical temperature were higher than those for critical pressure and acentric factor, which was the most difficult property to predict. However, the RBFNN model for the acentric factor resulted in the lowest RMSE with respect to previous literature. The close relationship between the three properties resulted from the selected mol. descriptors, which are mostly related to mol. electronic charge distribution or polar interactions between mols. QSPR correlations were compared with the most frequently used group-contribution methods over the same database of compounds: although the MLR models provided comparable results, the RBFNN ones resulted in significantly higher performance. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9SDS of cas: 763-69-9).
Ethyl 3-ethoxypropanoate (cas: 763-69-9) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.SDS of cas: 763-69-9
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics