The solubility of antituberculosis drug ethionamide and structural analogues in buffer solutions, octanoland hexane within the temperature range from (293.15-313.15) K was measured using the shake-flackmethod. All the compounds studied appeared to have the solubility neither more than 10-3mol fractionin aqueous solutions. At that the solubility in buffer pH 7.4 is lower than that in pH 2.0 which is deter-mined by the ionization state. The solubility in octanol was estimated to be essentially higher than inhexane that is explained by the specific interactions of the compounds with the solvent. Thermodynamicsolubility and solvation functions for the substances in the solvents studied were calculated. The partitioncoefficients of the compounds were measured in the octanol buffer pH 7.4 system. The solubility valuesof the unionized molecular species of the investigated compounds using the partition coefficients andHYBOT descriptors for the biologically active substances were calculated. Comparison of the experimen-tal and calculated solubility values showed the acceptability of the proposed approach for predicting thesolubility of the compounds of aromatic thioamide series.
Compounds
#
Formula
Name
1
C8H10N2S
2-ethyl-4-pyridinecarbothioamide
2
C6H6N2S
2-pyridinecarbothioamide
3
C6H6N2S
4-pyridinecarbothioamide
4
C8H18O
octan-1-ol
5
C6H14
hexane
Datasets
The table above is generated from the ThermoML associated json file (link above).
POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied;
the numbers refer to the table of compounds on the left.