Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: Oxazole, is researched, Molecular C3H3NO, CAS is 288-42-6, about Quantitative structure-property relationship of standard enthalpies of nitrogen oxides based on a MSR and LS-SVR algorithm predictions.Recommanded Product: 288-42-6.
Quantum chem. method is used to calculate 1444 descriptors of each N oxide mol. Variables are screened by using multiple stepwise regression (MSR). The optimal 10-element regression equation is derived, its R2 = 0.934 and Q2 = 0.927. The support vector regression (SVR) model between 10 mol descriptors and standard formation enthalpy is established, and the support vector machine is optimized by using the least squares method (LS). The training set consisting of 78 compounds have R2 = 0.969 and Q2 = 0.954. The other 22 compounds constitute the test set to verify the external prediction ability of the model, and its R2 = 0.958. It demonstrates that the LS-SVR model has good stability and prediction ability, and overcomes the problem of over-fitting. The conclusion of quant. structural property relation (QSPR) shows that the mol. descriptor and the standard enthalpy of formation are nonlinear 2nd-order functions. The authors speculate that the electronegativity of atoms is the key to determine the standard enthalpy of formation of compounds
This compound(Oxazole)Recommanded Product: 288-42-6 was discussed at the molecular level, the effects of temperature and reaction time on the properties of the compound were discussed, and the optimum reaction conditions were selected.
Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem