benzoic acid derivativesacidity constantsmixed solventDFT (Density Functional Theory)QSPRThe p K a of some substituted benzoic acid were calculated using three different methods in 50% ethanol/water at 273.15 K with B3LYP/6-31G(d,p) level of calculations. The calculated p K as were compared ...
c By using the linear correlations between acidities in DMF and in acetonitrile, pKBH+ of TMGN in DMF is estimated to range from 16.4 to 17.5.14d pKa’s of benzoic acids in DMF are in the range of 10.6 for 4-nitrobenzoic acid to 13.0 for 3,4dimethylbenzoic acid.14e Therefore, T...
Estimation of pKa Using Semiempirical Molecular Orbital Methods. Part 1: Application to Phenols and Carboxylic Acids frontier electron theory have been used to produce a predictive model of the dissociation constants of phenols, benzoic acids and aliphatic carboxylic acids... BenjaminG. Tehan,Edward...
16.The Molecular Topological Research on the Pka Values for Substituted Phoenols and the Pkb Values for Substituted Benzenne Amines;取代酚酸性PKa和取代苯胺碱PKb的分子拓扑研究 17.Toxicity Effects of Chlorobenzenes and Benzidines on Zebrafish Embryos氯代苯和联苯胺类化合物斑马鱼胚胎毒性研究 18.Synthesis...
18.Molecular Topological Research on the Pka Values for Substituted Benzene Carbonic Acid;取代苯甲酸酸性Pka的分子拓扑研究 相关短句/例句 Multi substituted phenol多取代苯酚 3)phenyl butyrothioates derivatives多取代丁酸苯硫酯 4)polyphenyl substituted cyclopentadiene多苯基取代环戊二烯 1.A novel ring-enlargem...
Investigating the thermodynamic causes behind the anomalously large shifts in pKa values of benzoic acid-modified graphite and glassy carbon surfaces. The difference between the values of 4-carboxyphenyl groups, covalently attached to either graphite (BAcarbon) or glassy carbon (BA-GC) surfaces, and ...
functional group is denoted “basic” if it is suitable to accept a proton and if the calculated pKa of its conjugate acid is at least 7, more particularly if the calculated pKa of its conjugate acid is at least 7.8, most particularly if the calculated pKa of its conjugate acid is at ...
Potentiometrically.The dissociation pKa values of benzoic acid and substitued benzoic acids have been determinated in water and acetonitrile-water media(10,20 and 30 %)by potentiometric measurements.The results obtained shows that the solvents affect the acid equilibrium.The potentiometric data of ...
ACID STRENGTHBENZOIC ACIDSDISSOCIATION CONSTANTSTETRAHYDROFURANDissociation constants of a series of substituted benzoic acids and their tetrabutylammonium salts were determined in tetrahydrofuran by potentiometric and conductimetric methods. A comparison of the pKa values of the acids with those obtained in ...
A series of five substituted benzoic acids with 10 substituted pyridines and quinolines have been crystallized so that their ΔpKa, defined as pKa base-pKa acid, varied from -1.14 to +4.16. This spans the 'uncertainty' region for the formation of salt co-crystals. Although most of our ...