Bagheri, Mehdi published the artcileMolecular modeling of the standard state heat of formation, SDS of cas: 1589-47-5, the publication is Energy Conversion and Management (2013), 587-596, database is CAplus.
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.
Energy Conversion and Management published new progress about 1589-47-5. 1589-47-5 belongs to ethers-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Alcohol,Ether, name is 2-Methoxypropan-1-ol, and the molecular formula is C4H10O2, SDS of cas: 1589-47-5.
Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem