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1	Raman spectroscopic and potentiometric studies of acidity level and dissociation of citric acid in aqueous solution Elbagerma, Mohamed A., Alajtal, Adel I., Edwards, Howell G.M., Azimi, G.H., Verma, K.D., Scowen, Ian J. January 2015 (has links) No / The dissociation constant is one of the most important characteristics of a pharmaceutical chemical moiety which has to be estimated with accuracy. The development of in-situ speciation methods in solutions with parallel measurements using Raman spectroscopy (molecular) and pH (macroscopic) for the identification, characterization, and quantitative determination of citric acid species in aqueous solution by numerical data treatment using a multiwavelength curve fitting program over a range of pH values is described. As a result, the first, second and third stepwise dissociation constants of citric acid have been evaluated as 3.02±0.06, 4.78±0.06 and 6.02±0.04, respectively. From these data over the pH range 2.38-6.16 an excellent agreement with literature values was achieved.
2	Quantum Chemical pK<sub>a</sub> Estimation of Carbon Acids, Saturated Alcohols, and Ketones via Quantitative Structure-Activity Relationships Baldasare, Corey Adam 28 August 2020 (has links) No description available. Chemistry Physical Chemistry Organic Chemistry QSAR structure activity relationship pKa acid dissociation constants density functional theory DFT carbon acids hydrocarbons saturated alcohols aldehydes ketones theoretical keto-enol tautomerism

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Raman spectroscopic and potentiometric studies of acidity level and dissociation of citric acid in aqueous solution

Quantum Chemical pK<sub>a</sub> Estimation of Carbon Acids, Saturated Alcohols, and Ketones via Quantitative Structure-Activity Relationships