Gslamoglu, Fatih published the artcileCalculation of thermodynamic properties of the most important forty-seven different solvents to create an information data bank through semi-empirical quantum methods used in determination of theoretical pKa, Computed Properties of 123-39-7, the main research area is solvent data bank semi empirical quantum method thermodn.
In this study, we have calculated the thermodn. properties, especially in determining the theor. acidic properties and pKa values of organic compounds, as enthalpy (ΔH, kcal/mol), heat capacity (C, cal/Kmol), entropy (ΔS, cal/Kmol), and free energy (ΔG kcal/mol) of 47 different solvents with the MOPAC 2016 computer program at 298 K used in semi-empirical quantum methods (PM7, PM6, PM6-DH2, RM1, PM3, AM1, and MNDO). Evaluations are made between these values and the used methods. At the same time, a data bank is created with obtained values for the researchers who will do scientific study for the theor. pKa.
Indian Journal of Chemistry, Section A: Inorganic, Bio-inorganic, Physical, Theoretical & Analytical Chemistry published new progress about Computer program. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Computed Properties of 123-39-7.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics