Solubility and Thermodynamics Profile of Benzethonium Chloride in Pure and Binary Solvents at Different Temperatures
Ontology highlight
ABSTRACT:
SUBMITTER: Bhola R
PROVIDER: S-EPMC10134217 | biostudies-literature | 2023 Apr
REPOSITORIES: biostudies-literature
Similar Datasets
Project description:The solubility of dicarbohydrazide bis[3-(5-nitroimino-1,2,4-triazole)] (DCBNT) was first measured under the different pure solvents and binary solvents by the dynamic method over the temperature range of 290-360 K at atmospheric pressure. Results in all the solvents were positively correlated with temperature, namely increased with increasing temperature. The experiment data were correlated by the Apelblat equation, the Yaws equation and the polynomial equation. The conclusion showed that these three models all agreed well with the experimental data. Simultaneously, the dissolution enthalpy, dissolution entropy and Gibbs free energy of DCBNT in different solvents were calculated from the solubility data by using the Apelblat model. The results indicate that the dissolution process of DCBNT in these solvents is driven by entropy, which provides theoretical guidance for further research on the crystallization of DCBNT.
| S-EPMC6894552 | biostudies-literature
Project description:The solubility of 5-ffuorouracil (5-FU), a widely used chemotherapeutic agent to treat solid tumors, which include colorectal, head and neck, breast, and lung cancer, was determined at temperatures ranging from 278.15 to 333.15 K in 11 pure solvents and binary water + ethanol solvent mixtures using the polythermal method. It was demonstrated that the solubility of 5-FU increases with increasing temperature in the pure solvents and at constant solvent composition in the solvent mixtures. Moreover, the solubility of 5-FU in the solvent mixtures exceeds its solubility in pure water and ethanol. The experimental solubility data of 5-FU in the pure solvents and solvent mixtures were correlated using the modified Apelblat and λh model equations. The predicted solubility data obtained agree with the experimental data based on the calculated relative deviation (RD) and the average relative deviation (ARD%) values. The selected solvents are categorized as either Class 2 or 3 (less toxic and lower risk to human health) solvents, and hence the correlated and experimentally derived solubility data of 5-FU presented provide a pathway to develop and engineer enhanced pharmaceutical processes and products based on this compound.
| S-EPMC10722872 | biostudies-literature
Project description:This study examines the solubility and thermodynamics of febuxostat (FBX) in a variety of mono solvents, including "water, methanol (MeOH), ethanol (EtOH), isopropanol (IPA), 1-butanol (1-BuOH), 2-butanol (2-BuOH), ethylene glycol (EG), propylene glycol (PG), polyethylene glycol-400 (PEG-400), ethyl acetate (EA), Transcutol-HP (THP), and dimethyl sulfoxide (DMSO)" at 298.2-318.2 K and 101.1 kPa. The solubility of FBX was determined using a shake flask method and correlated with "van't Hoff, Buchowski-Ksiazczak λh, and Apelblat models". The overall error values for van't Hoff, Buchowski-Ksiazczak λh, and Apelblat models was recorded to be 1.60, 2.86, and 1.14%, respectively. The maximum mole fraction solubility of FBX was 3.06 × 10-2 in PEG-400 at 318.2 K, however the least one was 1.97 × 10-7 in water at 298.2 K. The FBX solubility increased with temperature and the order followed in different mono solvents was PEG-400 (3.06 × 10-2) > THP (1.70 × 10-2) > 2-BuOH (1.38 × 10-2) > 1-BuOH (1.37 × 10-2) > IPA (1.10 × 10-2) > EtOH (8.37 × 10-3) > EA (8.31 × 10-3) > DMSO (7.35 × 10-3) > MeOH (3.26 × 10-3) > PG (1.88 × 10-3) > EG (1.31 × 10-3) > water (1.14 × 10-6) at 318.2 K. Compared to the other combinations of FBX and mono solvents, FBX-PEG-400 had the strongest solute-solvent interactions. The apparent thermodynamic analysis revealed that FBX dissolution was "endothermic and entropy-driven" in all mono solvents investigated. Based on these findings, PEG-400 appears to be the optimal co-solvent for FBX solubility.
| S-EPMC9268579 | biostudies-literature
Project description:The solubility parameters, and solution thermodynamics of temozolomide (TMZ) in 10 frequently used solvents were examined at five different temperatures. The maximum mole fraction solubility of TMZ was ascertained in dimethyl sulfoxide (1.35 × 10-2), followed by that in polyethylene glycol-400 (3.32 × 10-3) > Transcutol® (2.89 × 10-3) > ethylene glycol (1.64 × 10-3) > propylene glycol (1.47 × 10-3) > H2O (7.70 × 10-4) > ethyl acetate (5.44 × 10-4) > ethanol (1.80 × 10-4) > isopropyl alcohol (1.32 × 10-4) > 1-butanol (1.07 × 10-4) at 323.2 K. An analogous pattern was also observed for the other investigated temperatures. The quantitated TMZ solubility values were regressed using Apelblat and Van't Hoff models and showed overall deviances of 0.96% and 1.33%, respectively. Apparent thermodynamic analysis indicated endothermic, spontaneous, and entropy-driven dissolution of TMZ in all solvents. TMZ solubility data may help to formulate dosage forms, recrystallize, purify, and extract/separate TMZ.
| S-EPMC8879539 | biostudies-literature
Project description:The solubility values, various Hansen solubility parameters (HSPs) and thermodynamic behavior of emtricitabine (ECT) in twelve different pure solvents (PS) were estimated using various experimental as well as computational methods. Experimental solubility values (xe) of ECT in twelve different PS were obtained at T = 298.2 K to 318.2 K and p = 0.1 MPa. The xe values of ECT were correlated by "van't Hoff, Apelblat and Buchowski-Ksiazaczak λh models". Various HSPs for ECT and twelve different PS were also calculated using "HSPiP software". The xe values of ECT were estimated maximum in polyethylene glycol-400 (PEG-400; 1.41 × 10-1), followed by ethylene glycol, Transcutol-HP, propylene glycol, methanol, water, isopropanol, ethanol, 1-butanol, dimethyl sulfoxide, 2-butanol and EA (1.28 × 10-3) at T = 318.2 K. "Apparent thermodynamic analysis" showed an "endothermic and entropy-driven dissolution" of ECT. Overall, PEG-400 was found as the best/ideal solvent for solubility/miscibility of ECT compared to other solvents studied.
| S-EPMC7867001 | biostudies-literature
Project description:Imiquimod (IMQ) has been successfully formulated to date mainly as semi-solid lipophilic formulations for topical application. In this study, we investigated the solubility of IMQ in solvents suitable for developing innovative formulations in the form of powder obtained, for instance, by spray drying; thus, water, ethanol, methanol, acetone, acetonitrile, and dimethyl sulfoxide were tested at different temperatures. Temperature variations, stirring intensity, and the contact time between IMQ and the solvent greatly affected the evaluation of IMQ equilibrium solubility. The attainment of the solid-liquid equilibrium requires 13 days starting from solid IMQ and 2 days from a cooled-down supersaturated IMQ solution. A correlation between IMQ solubility and the solubility parameters of solvents was not found. IMQ solutions in water, ethanol, methanol, acetonitrile, and dimethyl sulfoxide were neither ideal nor regular. The Scatchard-Hildebrand equation does not apply to IMQ solutions because of association phenomena due to intermolecular hydrogen bonds and/or π-stacking, as supported by the hyperchromic effect that was very pronounced in highly polar solvents, such as water, with the increase in temperature. Finally, IMQ solubility values measured in acetone cannot be considered reliable due to the reaction with the solvent, leading to the formation of new molecules.
| S-EPMC10893280 | biostudies-literature
Project description:Glipizide (GLZ) is an oral hypoglycemic agent, which is a weakly aqueous soluble drug. The solubility values of GLZ in various neat solvents are scarce in the literature. Hence, the solubility of GLZ in 12 different neat solvents, namely, "water, methanol, ethanol, isopropanol (IPA), 1-butanol, 2-butanol, ethylene glycol (EG), propylene glycol (PG), poly(ethylene glycol)-400 (PEG-400), ethyl acetate (EA), dimethyl sulfoxide (DMSO), and Transcutol-HP (THP)", at "T = 298.2-318.2 K" and "p = 0.1 MPa" was measured. The recorded solubilities of GLZ were correlated by "van't Hoff and Apelblat models" using root-mean-square deviation (RMSD). The overall RMSD was obtained as 1.21 and 1.40% for "Apelblat and van't Hoff models", respectively. Different solubility parameters of all studied materials including drug and solvent were calculated to find the best solvent for GLZ. The solubilities of GLZ (expressed in mole fraction) have been found highest in DMSO (2.81 × 10-2), followed by THP, EA, 2-butanol, 1-butanol, IPA, PEG-400, ethanol, PG, methanol, EG, and water (1.98 × 10-4) at "T = 318.2 K". All investigated solubility parameters of GLZ were recorded very close to the DMSO. "Apparent thermodynamic analysis" showed an "endothermic and entropy-driven dissolution" of GLZ in the 12 different neat solvents. The highest molecular interactions were recorded in GLZ-DMSO compared to other combinations. Overall, DMSO has been considered as the best solvent for the solubilization of GLZ.
| S-EPMC6990636 | biostudies-literature
Project description:Artificial intelligence and machine learning have become essential tools in predicting material properties to aid in the accelerated design of new materials. Polymer solubility, critical for new formulations and solution processing, is one such property. However, current models are limited by inadequate experimental data sets that cannot capture the complexity and detail for many features contributing to polymer solubility. Here, we provide a data set for polymer solution behavior based on Crystal16 turbidity measurements that includes high quality percent transmission data for polymer solutions for a variety of polymers, solvents, concentrations and temperatures. We use this data set to train a model that predicts the experimental transmission data at many temperatures and multiple concentrations. From this, we are able to classify the polymer/solvent pairs into three solubility categories providing a level of granularity to predictions beyond prior binary classification models considering only solvent/nonsolvent classes. The inclusion of multiple concentrations, temperatures and partially soluble data expands solubility prediction capability beyond prior work into predictions more attractive for use by formulators and process designers working with industrial polymer solutions.
| S-EPMC11684024 | biostudies-literature
Project description:It is common to find that some of the lactose in dairy powders and pharmaceutical tablets is present in the unstable amorphous state. Therefore, their crystallization thermodynamics in different solvents are particularly important. In this paper, the solubility of α-lactose monohydrate (α-LM) in 15 mono-solvents such as ethanol, isopropanol, methanol, 1-propanol, 1-butanol, 2-butanol, isobutanol, 1-pentanol, isoamylol, 1-hexanol, 1-heptanol, 1-octanol, propanoic acid, acetonitrile, and cyclohexanone was evaluated by using the gravimetric method in the temperature ranges from 274.05 K to 323.05 K at constant pressure (1 atm). In the given temperature range, the solubility of α-LM in these solvents increased with the rising of temperature, the highest solubility of α-LM was found in methanol (2.37 × 104), and the lowest was found in 1-hexanol (0.80 × 105). In addition, the increase of α-LM solubility in isopropanol was the largest. The sequence at 298.15 K was: methanol > 1-butanol > isopropanol > ethanol > 1-propanol > 1-heptanol > isobutanol > propionic acid > 1-pentanol > 1-octanol > acetonitrile > isoamylol > 2-butanol > cyclohexanone > 1-hexanol. Solvent effect analysis shows that the properties of α-LM are more important than those of solvents. The Apelblat equation, λh equation, Wilson model, and NRTL model were used to correlate the experimental values. The root-mean-square deviation (RMSD) and relative average deviation (RAD) of all models were less than 2.68 × 10-2 and 1.41 × 10-6, respectively, implying that the fitted values of four thermodynamic models all agreed well with the experimental values. Moreover, the thermodynamic properties of the dissolution process (i.e., dissolution Gibbs free energy (ΔdisG), molar enthalpy (ΔdisH), and molar entropy (ΔdisS)) for α-LM in selected solvents were determined. The results indicate that ΔdisH/(J/mol) (from 0.2551 to 6.0575) and ΔdisS/(J/mol/K) (from 0.0010 to 0.0207) of α-LM in these solvents are all positive, and the values of ΔdisH and ΔdisS. ΔdisG/(J/mol) (from -0.0184 to -0.6380) are all negative. The values were observed to decrease with rising temperatures, implying that α-LM dissolution is an endothermic, entropy-driven, and spontaneous process. The solid-liquid equilibrium data and dissolution thermodynamics of α-LM were obtained, which provide a basis for industrial production.
| S-EPMC9506588 | biostudies-literature
Project description:The static gravimetric method was used to measure the solubility of 17-α hydroxyprogesterone (OHP) in 13 pure solvents ranging from 278.15 to 323.15 K. The results indicate that the experimental solubility of OHP increases with increasing temperature. The experimental solubility data were correlated by the selected van't Hoff model, λh model, modified Apelblat model, Yaws model, and nonrandom two-liquid (NRTL) model. The fitting results show that the Yaws model can give better correlation results by fitting 13 different pure solvent systems. Based on the NRTL equation, the thermodynamic analysis of solubility data showed that the mixing process was spontaneous. The Hansen solubility parameters (HSPs) and solvent effect were applied to explore these solubility characteristics. Finally, the thermodynamic properties ΔsolH°, ΔsolS°, ΔsolG°, %ξH, and %ξTS were calculated by the van't Hoff model equation. The results showed that ΔsolH°, ΔsolS°, and ΔsolG° are all positive values, indicating that the dissolution of OHP in the selected solvent is an endothermic reaction with increasing entropy.
| S-EPMC11007714 | biostudies-literature