Solubility, thermodynamic modeling and Hansen solubility parameter of 5-norbornene-2,3-dicarboximide in three binary solvents (methanol, ethanol, ethyl acetate + DMF) from 278.15 K to 323.15 K

Wan, Yameng; He, Hui; Huang, Zibo; Zhang, Pengshuai; Sha, Jiao; Li, Tao; Ren, Baozeng

doi:10.1016/j.molliq.2019.112097

Cited by 56 publications

(20 citation statements)

References 26 publications

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“…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]:…”

Section: Hsps Of Ect and Various "Peg-400 + Water" Mixturesmentioning

confidence: 99%

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

2020

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This study was aimed to find out the solubility, thermodynamic behavior, Hansen solubility parameters and molecular interactions of an antiviral drug emtricitabine (ECT) in various “[polyethylene glycol-400 (PEG-400) + water]” mixtures. The solubility of ECT in mole fraction was determined at “T = 298.2 to 318.2 K” and “p = 0.1 MPa” using an isothermal method. The experimental solubilities of ECT in mole fraction were validated and correlated using various computational models which includes “Van’t Hoff, Apelblat, Yalkowsky-Roseman, Jouyban-Acree and Jouyban-Acree-Van’t Hoff models”. All the models performed well in terms of model correlation. The solubility of ECT was increased with the raise in temperature in all “PEG-400 + water” mixtures studied. The highest and lowest solubility values of ECT were found in pure PEG-400 (1.45 × 10−1) at “T = 318.2 K” and pure water (7.95 × 10−3) at “T = 298.2 K”, respectively. The quantitative values of activity coefficients indicated higher interactions at molecular level in ECT and PEG-400 combination compared with ECT and water combination. “Apparent thermodynamic analysis” showed an “endothermic and entropy-driven dissolution” of ECT in all “PEG-400 + water” combinations studied. The solvation nature of ECT was found an “enthalpy-driven” in each “PEG-400 + water” mixture studied.

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Section: Hsps Of Ect and Various "Peg-400 + Water" Mixturesmentioning

confidence: 99%

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

2020

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“…The HSPs for TQ, pure IPA, and pure H 2 O were computed by “HSPiP software (version 4.1.07, Louisville, KY, USA)” [ 39 ]. However, the HSPs of different (IPA + H 2 O) compositions free of TQ ( δ mix ) were obtained using Equation (4) [ 26 , 40 ]:

where, α = IPA volume fraction in (IPA + H 2 O) combinations; δ 1 = HSP of pure IPA, and δ 2 = HSP of pure H 2 O.…”

Section: Methodsmentioning

confidence: 99%

Solubility Determination, Hansen Solubility Parameters and Thermodynamic Evaluation of Thymoquinone in (Isopropanol + Water) Compositions

et al. 2021

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This article studies the solubility, Hansen solubility parameters (HSPs), and thermodynamic behavior of a naturally-derived bioactive thymoquinone (TQ) in different binary combinations of isopropanol (IPA) and water (H2O). The mole fraction solubilities (x3) of TQ in various (IPA + H2O) compositions are measured at 298.2–318.2 K and 0.1 MPa. The HSPs of TQ, neat IPA, neat H2O, and binary (IPA + H2O) compositions free of TQ are also determined. The x3 data of TQ are regressed by van’t Hoff, Apelblat, Yalkowsky–Roseman, Buchowski–Ksiazczak λh, Jouyban–Acree, and Jouyban–Acree–van’t Hoff models. The maximum and minimum x3 values of TQ are recorded in neat IPA (7.63 × 10−2 at 318.2 K) and neat H2O (8.25 × 10−5 at 298.2 K), respectively. The solubility of TQ is recorded as increasing with the rise in temperature and IPA mass fraction in all (IPA + H2O) mixtures, including pure IPA and pure H2O. The HSP of TQ is similar to that of pure IPA, suggesting the great potential of IPA in TQ solubilization. The maximum molecular solute-solvent interactions are found in TQ-IPA compared to TQ-H2O. A thermodynamic study indicates an endothermic and entropy-driven dissolution of TQ in all (IPA + H2O) mixtures, including pure IPA and pure H2O.

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“…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:

Here, α = volume fraction of THP in “THP + water” mixtures; δ 1 = HSP of pure THP and δ 2 = HSP of pure water.…”

Section: Methodsmentioning

confidence: 99%

“…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:…”

Section: Computation Of Hspsmentioning

confidence: 99%

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

2020

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The solubility values and thermodynamic parameters of a natural phytomedicine/nutrient piperine (PPN) in Transcutol-HP (THP) + water combinations were determined. The mole fraction solubilities (xe) of PPN in THP + water combinations were recorded at T = 298.2–318.2 K and p = 0.1 MPa by the shake flask method. Hansen solubility parameters (HSPs) of PPN, pure THP, pure water and THP + water mixtures free of PPN were also computed. The xe values of PPN were correlated well with “Apelblat, Van’t Hoff, Yalkowsky–Roseman, Jouyban–Acree and Jouyban–Acree–Van’t Hoff” models with root mean square deviations of < 2.0%. The maximum and minimum xe value of PPN was found in pure THP (9.10 × 10−2 at T = 318.2 K) and pure water (1.03 × 10−5 at T = 298.2 K), respectively. In addition, HSP of PPN was observed more closed with that of pure THP. The thermodynamic parameters of PPN were obtained using the activity coefficient model. The results showed an endothermic dissolution of PPN at m = 0.6–1.0 in comparison to other THP + water combinations studied. In addition, PPN dissolution was recorded as entropy-driven at m = 0.8–1.0 compared with other THP + water mixtures evaluated.

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Solubility, thermodynamic modeling and Hansen solubility parameter of 5-norbornene-2,3-dicarboximide in three binary solvents (methanol, ethanol, ethyl acetate + DMF) from 278.15 K to 323.15 K

Cited by 56 publications

References 26 publications

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

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

Solubility Determination, Hansen Solubility Parameters and Thermodynamic Evaluation of Thymoquinone in (Isopropanol + Water) Compositions

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

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