Application of 542-58-5. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 2-Chloroethyl acetate, is researched, Molecular C4H7ClO2, CAS is 542-58-5, about Ester Hydrolysis Rate Constant Prediction from Quantum Topological Molecular Similarity Descriptors. Author is Chaudry, U. A.; Popelier, P. L. A..
A previously established method [J. Chem. Inf. Comput. Sci. 2001, 41, 764], called quantum topol. mol. similarity, is applied to obtain an excellent and statistically validated quant. structure-activity relationship (QSAR) of base-promoted hydrolysis rate constants for a set of 40 esters. This work is relevant for environmental exposure and risk anal. and proposes a reliable and cheaper alternative to measuring IR group frequencies for that purpose. Our method draws descriptors from modern ab initio wave functions, which have become affordable by the current abundance of inexpensive computing power. We acquire a 3D geometry-optimized picture of each mol. and characterize its bonds further with four quantities defined by the theory of quantum chem. topol. Without mol. superposition we then construct a variety of models, which all point toward the mol. fragment (O:C)-C-O being most significant to explain the range of hydrolysis rate constants This highlighted zone is called the active center, and when the model is confined to it, a QSAR of r2 = 0.930 and q2 = 0.863 is obtained for all 40 esters.
《Ester Hydrolysis Rate Constant Prediction from Quantum Topological Molecular Similarity Descriptors》 provides a strategy for the preparation of materials with excellent comprehensive properties, which is conducive to broaden the application field of this compound(2-Chloroethyl acetate)Application of 542-58-5.