Estimation of pKa values for carboxylic acids, alcohols, phenols and amines using changes in the relative Gibbs free energy

Fluid Phase Equilibria

Volumn 313, Issue , 2012, Pages 148-155

  Zeng, Yue ^a   Chen, Xianglan ^a   Zhao, Dongbo ^a   Li, Haitao ^a   Zhang, Youyu ^a   Xiao, Xiaoming ^a  

^a HUNAN NORMAL UNIVERSITY   (China)

Author keywords

Alcohol; Amines; Carboxylic acid; DFT; Phenol; PKa

Indexed keywords

AQUEOUS CONDITION; DFT; GIBBS FREE ENERGY CHANGES; ORDERS OF MAGNITUDE; PKA; POLARIZABLE CONTINUUMS; STANDARD DEVIATION;

ALCOHOLS; CARBOXYLIC ACIDS; DENSITY FUNCTIONAL THEORY; FREE ENERGY; GIBBS FREE ENERGY; PHENOLS;

AMINES;

EID: 82855165002     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2011.09.022     Document Type: Article

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