Determination and Correlation of the Solubility of Musk Ketone in Pure and Binary Solvents at 273.15–313.15 K

The mole fraction of 3-amino-6-bromopyridazine in methanol, ethanol, n-propanol, isopropanol, n-butanol, acetone, toluene, propylene glycol (PG), N,Ndimethylformamide (DMF), and water and methanol/ethanol//PG/DMF + water was experimentally measured by the isothermal saturation method from 278.15 to 323.15 K under 101.2 kPa. The solubility range of 3-amino-6-bromopyridazine is from 2.574 × 10 −5 (water, 278.15 K) to 2.415 × 10 −2 (DMF, 323.15 K). Accordingly, under the given conditions, the mixing of DMF and water is superior to other combinations in terms of dissolution. The solubility of 3-amino-6-bromopyridazine in mono-solvents was correlated with Apelblat, van't Hoff, and λh models. Jouyban−Acree (J-A), modified Apelblat−Jouyban−Acree (A-J-A), and van't Hoff−Jouyban−Acree (V-J-A) models were applied to calculate the solubility of 3-amino-6-bromopyridazine in four solvent mixtures. In terms of thermodynamic properties, the fusion enthalpy (Δ fus H = 37.01 kJ mol −1 ) and melting point (T m = 472.15 K) of 3-amino-6-bromopyridazine are obtained by a differential scanning calorimeter. The interaction between the solute and solvent molecules as well as the interaction generated inside the above molecules could be analyzed through the calculation of the extended Hildebrand solubility parameter approach. The results showed that hydrophobic action of intramolecular groups and self-association of solute and solvent occurred in different concentration ranges.

Section: Resultsmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Equilibrium Solubility, Modeling, and Extended Hildebrand Solubility Parameter Approach Analysis of 3-Amino-6-bromopyridazine in Four Cosolvent Blends and Ten Pure Solvents at T = 278.15 to 323.15 K

Zhang

2023

“…The SUN model is a thermodynamic model simplified by SUN and is often used instead of the J-A-van’t Hoff equation to analyze the thermodynamic changes of drug solubility in binary solvents. , The model is expressed as eq ln nobreak0em0.25em⁡ x = N 1 + N 2 T + N 3 x 1 + N 4 x 1 T + N 5 x 1 2 T + N 6 x 1 3 T + N 7 x 1 4 T …”

Section: Thermodynamic Modelsmentioning

confidence: 99%

Solubility Determination and Thermodynamic Model Analysis of Esculetin in Different Solvents from 273.15 to 318.15 K

Yang,

Yan,

Huang

et al. 2024

Esculetin is derived from the leaves of lemons of Rutaceae and the bark of bittersweet ash, belladonna, mandala, and Rehmannia plants. In this research, the solubility of esculetin in ten solvents such as ethyl acetate, isobutyl alcohol, water, methanol, acetonitrile, n-propyl alcohol, isopropyl alcohol, n-butanol, ethanol, and acetone was determined by utilizing static equilibrium-high performance liquid chromatography (HPLC) under standard atmospheric pressure conditions and temperatures in the range of 273.15 to 318.15 K. Among the above ten pure solvents, water displayed the least solubility, while methanol exhibited the highest solubility. At the same temperature (T = 273.15 ∼ 318.15 K), the solubility of esculetin increased with the increase of the molar ratio of soluble solvents. Similarly, when the temperature increases (T = 273.15 ∼ 318.15 K), the solubility of the three binary solvents increases under the condition of a constant molar ratio. The above results suggest that the main factor affecting the solubility of esculetin in the solvent may be the polarization/bipolarity of the solvent. The experimental data was fitted by five thermodynamic models (the Buchowski−Ksiazaczak λh model, the Modified Apelblat model, the Jouyban−Acree model, the SUN model, and the CNIBS/R-K model), and the relative average deviation and root-mean-square deviation of the data were calculated, which proved that the correlation of the solubility data and the five models was relatively good. XRD and DSC were used to detect the crystal form and stability of esculetin during the experiment.

“…The SUN model is derived from the Van’t Hoff model and the Jouyban–Acree model to represent the solubility change relationship resulting from temperature shifts in the mixed solvent containing the solute Equation further represents this model. ln nobreak0em0.25em⁡ x = D 1 + D 2 T + D 3 x 1 + D 4 x 1 T + D 5 x 1 2 T + D 6 x 1 3 T + D 7 x 1 4 T where D 1 – D 7 are the parameters of the model.…”

Section: Thermodynamic Modelmentioning

confidence: 99%

“…The SUN model is derived from the Van’t Hoff model and the Jouyban–Acree model to represent the solubility change relationship resulting from temperature shifts in the mixed solvent containing the solute Equation further represents this model. where D 1 – D 7 are the parameters of the model.…”

Section: Thermodynamic Modelmentioning

confidence: 99%

Solubility Determination and Thermodynamic Model Analysis of Adefovir in Different Solvents from 278.15 to 328.15 K

Meng,

Yan,

Yang

et al. 2024

In this experiment, we used eight pure solvents and three binary solvents to measure the solubility data of adefovir (AF) in the temperature range of 278.15–323.15 K. To ensure the accuracy of these data, we employed thermodynamic models to fit the data and assess their accuracy. We observed that the solubility of adefovir in all solvents increased with the temperature. Among the pure solvents, DMF exhibited the highest solubility of adefovir, while the solubility of adefovir in toluene was the lowest. The solubility of adefovir improved as the positive solvent’s molar fraction increased in the binary solvent mixtures. All five models effectively fitted the solubility data, and the reliability of the results was confirmed by comparing the relative average deviation (RAD) and the root-mean-square deviation (RMSD) for each model. In conclusion, the modified Apelblat model was found to be more effective for pure solvents, while the CNIBS/R–K model demonstrated superior performance for binary solvents. Additionally, analysis of the pure solvent parameters using the KAT-LSER model revealed that the hydrogen bonding alkalinity of the solvents was the main factor influencing the solubility of adefovir in the solvent.