Molecular modeling of the standard state heat of formation was written by Bagheri, Mehdi;Yerramsetty, Krishna;Gasem, Khaled A. M.;Neely, Brian J.. And the article was included in Energy Conversion and Management in 2013.Formula: C7H14O3 The following contents are mentioned in the article:
The standard heat of formation is a basic thermophys. property required in determining enthalpies of reaction and in thermodn. stability analyses. Further, the enthalpies of formation are important in investigating bond energies, resonance energies and the nature of chem. bonds. Therefore, the development of accurate structure-based estimation methods for large varieties of chem. species is greatly beneficial in enhancing capability in process and product development. In this work, quant. structure-property relationship (QSPR) models were developed for a structurally diverse DIPPR dataset of standard heats of formation comprising 1765 pure compounds involving 82 chem. classes. We have employed both linear and nonlinear QSPR modeling techniques. The linear approach involves the use of constricted binary particle swarm optimization (BPSO) for feature selection and multiple-linear regression. In the nonlinear approach, the optimum network architecture and its associated inputs are identified using a wrapper-based feature selection algorithm combining differential evolution and artificial neural networks. Model predictions for the root-mean-square error of the BPSO and nonlinear approaches were 138 and 97 kJ/mol, resp. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Formula: C7H14O3).
Ethyl 3-ethoxypropanoate (cas: 763-69-9) belongs to esters. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. Esters are more polar than ethers but less polar than alcohols. They participate in hydrogen bonds as hydrogen-bond acceptors, but cannot act as hydrogen-bond donors, unlike their parent alcohols. This ability to participate in hydrogen bonding confers some water-solubility.Formula: C7H14O3
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics