Prediction of aqueous solubility of organic compounds using a quantitative structure–property relationship

2002 ◽  
Vol 91 (8) ◽  
pp. 1838-1852 ◽  
Author(s):  
Xue‐Qing Chen ◽  
Sung Jin Cho ◽  
Yi Li ◽  
Srini Venkatesh
Keyword(s):  
Organic Compounds ◽  
Aqueous Solubility ◽  
Quantitative Structure ◽  
Structure Property ◽  
Quantitative Structure Property Relationship ◽  
Property Relationship ◽  
Structure Property Relationship

Using the Quantitative Structure-Property Relationship to Correlate the Infinite Dilution Activity Coefficients of Organic Compounds in 1-Ethyl-3-Methylimidazolium Diethylphosphate

2012 ◽  
Vol 554-556 ◽  
pp. 1971-1974
Author(s):  
Ming Lan Ge ◽  
Ru Song Zhao ◽  
Jie Ming Xiong ◽  
Yu Feng Yi ◽  
Fu Chen Ding
Keyword(s):  
Organic Compounds ◽  
Activity Coefficients ◽  
Infinite Dilution ◽  
Solute Molecule ◽  
Quantitative Structure ◽  
Structure Property ◽  
Quantitative Structure Property Relationship ◽  
Property Relationship ◽  
Formal Charge ◽  
Structure Property Relationship

On the basis of the quantitative structure-property relationship (QSPR) method and the quantum chemical descriptors including molecular van der Waals volume (Vmc), dipole moments (μ), the most negative formal charge in solute molecule (q-), and the most positive formal charge on a hydrogen atom in solute molecule (q+) of organic compounds, the values of activity coefficients at infinite dilution, , for 16 solutes in ionic liquid 1-ethyl-3-methylimidazolium diethylphosphate ([EMIM][DEP]) at 323.15 K were correlated with the descriptors. The result showed that the QSPR model had a good correlation and could successfully describe . The quantitative relationship between organic molecular structure and in [EMIM][DEP] was obtained and the correlation parameters were analyzed to understand the interactions that affect activity coefficients at infinite dilution.

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