Solubility of sinapic acid in various (Carbitol + water) systems: computational modeling and solution thermodynamics

Abstract

The solubility and solution thermodynamic properties of a "bioactive nutraceutical" sinapic acid (SA) in different "2-(2-ethoxyethoxy)ethanol (Carbitol ® ) + water" mixtures were investigated. The "mole fraction solubilities (x e )" of SA in various "Carbitol + water" systems were determined at "T = 298.15-318.15 K" and "p = 0.1 MPa." The measured x e values of SA were found well regressed by "Apelblat, van't Hoff, Yalkowsky, Jouyban-Acree and Jouyban-Acree-van't Hoff" models with mean percent deviations of < 4.0%. The maximum x e value of SA was recorded in pure Carbitol (4.15 × 10 −2 at T = 318.15 K), and the minimum one was estimated in neat water (6.28 × 10 −5 at T = 298.15 K). The regressed results were found to be in accordance with experimental results of SA. Using activity coefficients, mixing thermodynamic parameters of SA were determined. The results showed spontaneous dissolution of SA in most of the cosolvent mixtures.

Solubility, Hansen Solubility Parameters and Thermodynamic Behavior of Emtricitabine in Various (Polyethylene Glycol-400 + Water) Mixtures: Computational Modeling and Thermodynamics

“…The values of HSP for ECT and mono solvents were computed using "HSPiP software (version 4.1.07, Louisville, KY, USA)" by putting the smiles of ECT and mono solvents into the software [38]. The HSP for various "PEG-400 + water" mixtures free of ECT (δ mix ) was computed using the following Equation [40,41]:…”

Solubility Data of the Bioactive Compound Piperine in (Transcutol + Water) Mixtures: Computational Modeling, Hansen Solubility Parameters and Mixing Thermodynamic Parameters

“…As per the results summarized in Table 1, the x e values of PPN were found to increase with increases in both THP mass fraction (m) in various "THP + water" combinations and temperature, and therefore the minimum x e value of PPN was obtained in pure water (x e = 1.03 × 10 −5 ) at "T = 298.2 K", and the maximum x e value of PPN was observed in pure THP (x e = 9.10 × 10 −2 ) at "T = 318.2 K". The maximum x e value of PPN in pure THP could be due to the lower polarity and low Hansen solubility parameter (HSP) of THP in comparison to high polarity and higher HSP of water [25,26]. The impact of m value of THP on PPN solubility at "T = 298.15-318.15 K" is summarized in Figure 3.…”

“…The solubility data obtained for PPN was correlated using "Van't Hoff, Apelblat, Yalkowsky-Roseman, Jouyban-Acree and Jouyban-Acree-Van't Hoff" models [26,[43][44][45][46][47][48]. Results of the "Van't Hoff model" for PPN in different "THP + water" mixtures including pure water and pure THP are summarized in Table 3.…”

“…The amount of PPN in each sample was determined using a calibration curve of PPN. The x e values of PPN were calculated using Equations (1) and (2) [26,27]:…”

“…The HSPs for PPN, pure THP and pure water were estimated using "HSPiP software (version 4.1.07, Louisville, KY, USA)" [51]. The HSPs of various "THP + water" mixtures free of PPN (δ mix ) were calculated using Equation (4) [26,53] as follows:…”