Solid-liquid phase equilibrium of trans-cinnamic acid, p-coumaric acid and ferulic acid in water and organic solvents: Experimental and modelling studies
authors Vilas-Boas, SM; Alves, RS; Brandao, P; Campos, LMA; Coutinho, JAP; Pinho, SP; Ferreira, O
nationality International
journal FLUID PHASE EQUILIBRIA
author keywords Cinnamic acid derivatives; Solubility; Solid phase studies; NRTL-SAC model; Abraham solvation model
keywords CRYSTALLINE NONELECTROLYTE SOLUTES; MATHEMATICAL CORRELATION; PHARMACOKINETIC PROPERTIES; THERMOCHEMICAL BEHAVIOR; SOLUBILITY DATA; PHENOLIC-ACIDS; PLUS WATER; PURE; DESCRIPTORS; THERMODYNAMICS
abstract The solubility of the trans isomers of cinnamic acid, p-coumaric acid and ferulic acid was measured in water and seven organic solvents (methanol, ethanol, 1-propanol, 2-propanol, 2-butanone, ethyl acetate and acetonitrile), at 298.2 K and 313.2 K, using the analytical shake-flask technique. The melting temperatures and enthalpies of the solutes were studied by differential scanning calorimetry, while solute solid structures were identified by powder and single X-ray diffraction. The NRTL-SAC model was applied to calculate the solubility of trans-cinnamic acid and trans-ferulic acid in pure solvents. For trans-p-coumaric acid, the NRTL-SAC was combined with the Reference Solvent Approach, as the solute melting properties could not be determined. The global average relative deviations (ARD) were 32% and 41%, in the correlation and prediction stages, respectively. The Abraham solvation model was also applied. The global ARD were 20% for correlation and 29% for predictions, which can be considered very satisfactory results for these semi-predictive models. (C) 2020 Elsevier B.V. All rights reserved.
publisher ELSEVIER
issn 0378-3812
isbn 1879-0224
year published 2020
volume 521
digital object identifier (doi) 10.1016/j.fluid.2020.112747
web of science category Thermodynamics; Chemistry, Physical; Engineering, Chemical
subject category Thermodynamics; Chemistry; Engineering
unique article identifier WOS:000560669800030
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