Electric Literature of C7H15NOIn 2016 ,《Postcombustion CO2 Capture Solvent Characterization Employing the Explicit Solvation Shell Model and Continuum Solvation Models》 appeared in Journal of Physical Chemistry B. The author of the article were Gupta, Mayuri; da Silva, Eirik F.; Svendsen, Hallvard F.. The article conveys some information:
Explicit and implicit solvation models to calculate amino acid ions solvation free energy and amino acids pKa (M. Gupta, et al., 2013) was extended to assess amines and alkanolamines. Solvation free energy and pKa of a dataset with 25 amines and alkanolamines were calculated using the explicit solvation shell (ESS) model from da Silva, et al. ( E.F. daSilva, et al., 2009) and the continuum solvation models (polarized continuum solvation model [PCM], SM8T, DivCon). An extensive overview involving gas-phase basicity and proton affinity, calculated using d. functional theory (B3LYP/6-311++G[d,p]) and composite methods (G3MP2B3, G3MP2, CBS-QB3, G4MP2), compared with corresponding exptl. results for amines and alkanolamines, is included in this work. This dataset was selected based on components potential as solvents for post-combustion CO2 capture (PCC) processes. Gaseous-phase thermochem. and pKa results from different models were analyzed against exptl. results to obtain error estimates for each theor. model. The ESS model to calculate the solvation free energy of ions using the ESS model in conjunction with composite gaseous-phase thermochem. methods gave reasonable accuracy for amine and alkanolamine pKa calculations and thereby constituting a method to validate pKa for new potential PCC solvents.2-(Piperidin-4-yl)ethanol(cas: 622-26-4Electric Literature of C7H15NO) was used in this study.
2-(Piperidin-4-yl)ethanol(cas: 622-26-4) have been used as an intermediate in the synthetic preparation of cellular-active allosteric inhibitors of FAKElectric Literature of C7H15NO
Referemce:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem