Evaluation of a multiplexed capillary electrophoresis (CE) method for pKa measurements of organic compounds, including low solubility compounds, is presented. The method is validated on a set of 105 diverse compounds, mostly drugs, and results are compared to literature values obtained from multiple ...
Evaluation of a multiplexed capillary electrophoresis (CE) method for pK(a) measurements of organic compounds, including low solubility compounds, is presented. The method is validated on a set of 105 diverse compounds, mostly drugs, and results are compared to literature values obtained from multipl...
Properties of Organic Compounds Robert J.Ouellette,J. DavidRawn, inPrinciples of Organic Chemistry, 2015 pK Values and Acid Strength 2.13 The approximate pKavalues of CH4and CH3OH are 49 and 16, respectively. Which is the stronger acid? Will the equilibrium position of the following reaction lie...
参考文献: 1. Bruice, P. Y. (2010). Organic chemistry (6th ed.). Pearson. 2. Silverstein, R. M., Webster, F. X., & Kiemle, D. J. (2004). Spectrometric identification of organic compounds (7th ed.). Wiley. 以上内容仅供参考,更详细的信息请参阅相关专业文献。©...
The result indi-cated that the electrotopological state indices could be effectively used for the prediction of pKa values of organic compounds. Keywords electrotopological state index; QSPR; pKa value物质定量结构-性质/活性关系(QSPR/QSAR)是化学计量学的一个十分重要的分支, 化学计量学的发展, 将 ...
1 水溶液中有机化合物 a pK值的从头计算研究 陈虹 1 丁晓琴 *2 1 北京93501部队, *2 北京药物化学研究所,102205,Email:dingxiaoqin2008@126 摘要本文运用量子化学方法计算了水溶液中一些小分子醇、酚和含氮化合物的pKa值。 使用Hartree-Fock方法和6-31G(d,p)基组分别对分子和离子的构象进行了气相几何结构的...
Three quantum chemistry methods (B3LYP, M05-2X and CBS-4B3*) have been used, in combination with SMD and CPCM continuum solvent models, to calculate the aqueous pKavalues of common organic compounds...Sebastián SastreUniversitat de les Illes BalearsRodrigo Casasnovas...
3.The quantitative structure-property relationship(QSPR) method was performed to study the relationship between pKa values and electrotopological state indices of 45 organic compounds in DMSO.研究结果表明电拓扑状态指数能够有效地预测有机化合物的pKa值。
pKa - The pKa value is the negative base -10 logarithm of the acid dissociation constant (Ka) of a solution. The quantitative behavior of acids and bases in solution can be understood only if their pKa values are known. To learn more about Calculation o
pka Table - pKa is an acid dissociation constant used to describe the acidity of a particular molecule. Its value is directly related to the structure of the given compound.