Propyl Acetate Research Articles

Solubility, solvent effect, molecular simulation and thermodynamic properties of clozapine in twelve pure solvents

In this article, laser monitoring technology was used to study the solubility of clozapine in 2-methoxyethanol, 2-ethoxyethanol, 2-propoxyethanol, ethanol, n-propanol, n-butanol, n-pentanol, methyl acetate, ethyl acetate, n-propyl acetate, n-butyl acetate, n-pentyl acetate under the pressure of 0.1 MPa (at 278.15 K–323.15 K). Obviously, the mole fraction solubility of clozapine is positively correlated with the increase of experimental temperature. KAT-LSER model was used to study the solvent effect of clozapine solubility in 12 pure solvents. The results show that the interaction of solvent–solute is mainly due to the dipolarity/polarizability and solvent’s self-cohesiveness. The interaction between solute–solvent molecules was analysed by MD simulation, and the results show that the interaction between solute–solvent molecules has an important influence on the solubility of clozapine. Then the solubility data of clozapine were put into five classical thermodynamic models for simulation, namely the λh model, Apleblat model, NRTL model, Margules model and UNIQUAC model. The values calculated by the five solubility models are in good agreement with the measured solubility, it means that the five models have a higher level of simulation accuracy. On the other hand, the apparent thermodynamic properties of clozapine dissolved in solvent were calculated by van’t Hoff equation, the results show that the dissolution process of clozapine in solvents is an endothermic and driven by enthalpy.

Solubility Measurement and Data Correlation of Salicylanilide in 12 Pure Solvents at Temperatures Ranging from 283.15 to 323.15 K

The solubility of salicylanilide in 12 pure solvents including ethanol, n-propanol, isopropanol, n-butanol, n-pentanol, ethyl formate, methyl acetate, ethyl acetate, propyl acetate, isopropyl aceta...

Solubility Determination and Thermodynamic Correlation of 2-Ethoxybenzamide in 12 Pure Solvents from 288.15 to 328.15 K

The solubility of 2-ethoxybenzamide was measured in 12 pure solvents, namely, 2-propanol, 1-butanol, 2-butanol, 1-pentanol, ethyl formate, methyl acetate, propyl acetate, n-butyl acetate, N, N-dime...

Solid-liquid phase equilibrium of nimesulide (Form I) in twelve mono-solvents: Solubility determination, molecular dynamic simulation, solvent effect, model correlation and thermodynamic analysis

The equilibrium solubility of nimesulide (NIMS) in twelve single solvents was accurately measured by a laser monitoring method. It was indicated that the positive impact of experimental temperature on the solubility data of NIMS (Form I) in twelve mono-solvents within the investigated temperature range of 278.15–323.15 K under 101.3 KPa. The solubility shows a clear non-linear trend and decreased in the order methyl acetate > ethyl acetate >2-methoxyethanol > n-propyl acetate > n-butyl acetate >2-ethoxyethanol >2-propoxyethanol >2-butoxyethanol > methanol > ethanol > n-propanol > n-butanol. NIMS (Form I) has the highest solubility (x1 = 5.223e-2) in methyl acetate at 323.15 K and the smallest solubility (x1 = 6.800e-6) in n-butanol at 278.15 K. And then, the solvent polarity, radial distribution function obtained from molecular dynamic simulation and solvent effect (KAT-LSER model) were implemented to investigate the effect of solute-solvent interactions on solid-liquid phase equilibrium of NIMS (Form I). The results demonstrated that the whole dissolution behavior of NIMS (Form I) in organic solvents was a complicated process, and the solvent-solute interactions are mainly affected by the dipolarity/polarizability. Moreover, five widely used activity coefficient models including NRTL, NRTL-SAC, Wilson, Two-Suffix Margules, and UNIQUAC models had been fitted to experimental solubility data. Deviation analysis reveals that the UNIQUAC model reflects the best agreement between the measured data and calculated values, with the minimum mean values of 100ARD (0.89) and RMSD (1.22e-4). Finally, the thermodynamic parameters (ΔdisGo, ΔdisHo, ΔdisSo, ζH and ζTS) of NIMS (Form I) dissolution process in investigated 12 single solvents were evaluated based on the van't Hoff equation. The positive ΔdisGo, ΔdisHo and ΔdisSo indicate that the dissolution process of NIMS (Form I) is an entropy-driven non-spontaneous endothermic process in all chosen single solvents, and the ζH is the main contributor of ΔdisGo.

Eco-friendly antisolvent enabled inverted MAPbI3 perovskite solar cells with fill factors over 84%

A green co-antisolvent of propyl acetate and diethyl ether is induced to adjust the degree of supersaturation during the perovskite deposition, enabling a power conversion efficiency of 20.61% with a fill factor of 84.49% for inverted solar cells.

Thermodynamic Properties and Excess Molar Volume of Binary Liquid Mixtures of Propyl Acetate with Butan-1-Ol at Different Temperature

Thermodynamic Properties and Excess Molar Volume of Binary Liquid Mixtures of Propyl Acetate with Butan-1-Ol at Different Temperature

Binary Solid–Liquid Solubility Determination and Model Correlation of Furaneol in Different Pure Solvents

The solubility of furaneol in 2-butanol, isopropanol, acetone, cyclohexanone, acetonitrile, 1,4‑dioxane, methyl acetate, n-propyl acetate, chloroform, dichloromethane, and DMF was measured by the equilibrium method under atmospheric pressure at temperatures ranging from 278.15 to 313.15 K. The solubility in experimental pure solvents increased with the increase of temperature. The solubility order of furaneol in selected pure solvents was DMF > chloroform > dichloromethane > 1,4-dioxane > isopropanol > propyl acetate > methyl acetate > cyclohexanone > acetone ≈ 2-butanol > acetonitrile. The experimental data were correlated by four thermodynamic models (Wilson, NRTL, modified Apelblat, and λh), all of the models can give a satisfactory correlation. In addition, mixed thermodynamic properties of Gibbs energy, enthalpy and entropy of furaneol in selected solvents were calculated based on Wilson model.

Environmental impact of printing inks and printing process

In the Printing Industry, printing inks, varnishes, lacquers, moistening solutions and washing solvents (ethanol, methyl acetate, ethyl acetate, isopropanol, n-propanol, hexane, benzene, toluene, xylene, isopropyl acetate, propyl acetate, dimethyl ketone, glycols and glycol ethers) contain volatile organic compounds (VOCs) and air pollutants (HAPs). Especially solvent based inks used for flexo, gravure and screen printing, offset printing dampening solutions and cleaning solvents contain high concentration of VOC. These organic compounds evaporate during the production process or contribute to the photochemical reaction. VOCs and HAPs, together with sunlight and nitrogen oxides, cause photochemical smoke, air particles and ground level ozone emission in the atmosphere. The VOCs and heavy metals can lead to soil and even water pollution when left in landfill. The amount of solvent retained by flexo, gravure and screen-printed products is 3-4% of total ink solvent used. The solvent in the printed ink content, except for the one held by the printed material evaporates in its own environment after the printing process. Most of these solvents and organic compounds used in printing environment contain at least one carbon and hydrogen atom and have negative effects on health and environment.In this study, the environmental impacts and risks of inks and solvents used in the printing industry have been evaluated. Measures to be taken to reduce and manage these environmental effects and risks have been addressed and recommendations have been made.

Investigation of Atmospheric Pressure Photochemical Ionization Mass Spectra of Binary Organic Solutions without Their Separation in Dependence on the Concentration of Solutions and Analyte Vapors in Nitrogen Using the Exponential Dilution Method and a Time-of-Flight Mass Spectrometer with an Atmospheric Pressure Photochemical Ionization Ion Source

The study is devoted to the investigation of atmospheric pressure photochemical ionization mass spectra of binary organic solutions of a small set of the analytes (dibutyl ether, propyl acetate, amyl acetate) in the same solvent (acetone) in the vapor phase and in a nitrogen flow without their separation in dependence on the analyte concentration in the solution and in nitrogen. The study was carried out using a custom-made time-of-flight mass spectrometer combined with a custom-made atmospheric pressure photoionization (APPhI) ion source coupled to an exponential dilution flask. Solvent vapor concentration in the nitrogen flow was 10–1–10–4%. Analyte concentration in the same flow was 10–3–10–6%. Exponential dilution was carried out using a heated exponential dilution flask with a magnetic stirrer. The temperature of the flask, glass transfer line to the APPhI ion source, and of the ion source itself was 80°С. It was shown that, at the initial acetone and analyte concentrations in nitrogen equal to 10–1 and 10–3%, respectively, mass spectra of the solution vapors contained peaks of ions, such as [M–H]+, M•+, [M + H]+, [2M + H]+, [M + Mа• + H]+, [Mа + H]+, and [2Mа + H]+. When acetone and analyte concentrations in nitrogen were equal to 10–3 and 10–6%, respectively, mass spectra of each analyte revealed mainly peaks of the [M–H]+ ion for dibutyl ether and amyl acetate and peaks of [2M + H]+ and M•+ ions for propyl acetate.

Solubility determination, model evaluation, Hansen solubility parameter and thermodynamic properties of N-hydroxyphthalimide in eleven neat solvents

The equilibrium solubility and thermodynamic properties of N-hydroxyphthalimide (NHPI) in n-propanol, 2-methoxyethanol, 1,4-dioxane, n-propyl acetate, ethanol, acetonitrile, methyl acetate, 2-ethoxyethanol, acetone, methanol and ethyl acetate were reported. Solubility determinations were performed through laser monitoring method in the temperature range of (278.15–323.15) K (except 1,4-dioxane at 288.15–323.15 K). It is found that the mole fraction solubility of NHPI increases apparently with augmented experimental temperature. The measured data is observed highest in 2-methoxyethanol (0.3807), followed by 2-ethoxyethanol (0.2601), 1,4-dioxane (0.2307), acetone (0.1260), methanol (0.06572), ethanol (0.06138), methyl acetate (0.05282), n-propanol (0.04670), acetonitrile (0.04141), ethyl acetate (0.03992), n-propyl acetate (0.03286) at “T = 298.15 K”. Various properties of materials including solvent polarity and Hansen solubility parameter of NHPI as well as selected solvents were summarized to analyze the solubility order of NHPI in studied solvents. The analysis consequence shows that solubility of NHPI in selected solvents is affected by multiple factors. Moreover, all recorded solubility was regressed by the modified Apleblat equation, Wilson model, NRTL model and NRTL-SAC model, attaining the average 100ARD (average relative deviation) value lower than 1.200 and average 104RMSD (root-mean square deviation) value lower than 1.550. Furthermore, analysis of thermodynamic properties indicates that the mixing and dissolution of NHPI in all considered cases are entropy-driven and spontaneous processes.

Reply to “Comments on ‘Isobaric Vapor + Liquid Equilibrium Measurements and Calculations for Using Nontraditional Models for the Association Systems of Ethyl Acetate +2-Ethylhexanoic Acid and Propyl Acetate +2-Ethylhexanoic Acid at Atmospheric Pressure’″

Reply to “Comments on ‘Isobaric Vapor + Liquid Equilibrium Measurements and Calculations for Using Nontraditional Models for the Association Systems of Ethyl Acetate +2-Ethylhexanoic Acid and Propyl Acetate +2-Ethylhexanoic Acid at Atmospheric Pressure’″

Comment on “Isobaric Vapor + Liquid Equilibrium Measurements and Calculations for Using Nontraditional Models for the Association Systems of Ethyl Acetate + 2-Ethylhexanoic Acid and Propyl Acetate + 2-Ethylhexanoic Acid at Atmospheric Pressure”

Shen et al. have recently reported isobaric VLE data for two binary systems. The purpose of this communication is to prove that their data are actually thermodynamically inconsistent and erroneousl...

Solid-liquid phase equilibrium of praziquantel in eleven pure solvents: Determination, model correlation, solvent effect, molecular simulation and thermodynamic analysis

The equilibrium solubility and thermodynamic properties of praziquantel (PZQ) in eleven organic mono-solvents were reported. Solubility determinations were performed through the laser monitoring method at T = (278.15–323.15) K and p = 101.3 kPa. It is found that the mole fraction solubility of PZQ increases apparently with the augmented experimental temperature. The solubility of PZQ in mono-solvents exhibits the following order from maximum to minimal at 298.15 K: DMA (0.04891) > DMF (0.04191) > 2-butoxyethanol (0.03351) > 2-propoxyethanol (0.03137) > 2-ethoxyethanol (0.02931) > n-butanol (0.02008) > n-propanol (0.01834) > ethanol (0.01735) > n-propyl acetate (0.01446) > n-butyl acetate (0.01183) > ethanediol (0.002505). The highest value in PZQ solubility profile is related to DMA at 323.15 K (x1 = 0.1026) and the lowest one is obtained for ethanediol (9.430e-4, T = 278.15 K). The results of using the KAT-LSER model to study the solvent effect of PZQ solubility show that the solute-solvent interactions are principally attributed to the hydrogen bonding basicity and solvent’s self-cohesiveness. Then, the analysis of solute-solvent interaction using MD simulation shows that the interaction between solute and solvent molecules has a great influence on the solubility of PZQ in selected solvents. In addition, all recorded solubility of PZQ was regressed by λh model, modified Apleblat model, Two-Suffix Margules model, NRTL model and UNIQUAC model. By calculating the deviation between the experimental data and the regression data, it shows that the modified Apelblat model and λh model can provide more accurate correlation results for the solubility of PZQ in all the solvents studied. Furthermore, apparent thermodynamic properties of PZQ in all mono-solvents studied were calculated and investigated according to Van’t Hoff equation, and it turns out that the dissolution process is an endothermic, non-spontaneous process driven by entropy.

Solubility determination, model evaluation, Hansen solubility parameter and thermodynamic properties of benflumetol in pure alcohol and ester solvents

The equilibrium solubility and thermodynamic properties of benflumetol in methanol, ethanol, n-propanol, n-butanol, n-pentanol, n-hexanol, n-heptanol, n-octanol, methyl acetate, ethyl acetate, n-propyl acetate, n-butyl acetate and n-pentyl acetate were reported. Solubility determinations were performed through the laser monitoring method at T = (278.15–323.15) K and p = 101.3 kPa. It is found that the mole fraction solubility of benflumetol increases apparently with the augmented experimental temperature. In addition, the solubility of benflumetol in all ester solvents is greater than that in alcohol solvents. The maximum mole fraction solubility of benflumetol is obtained in n-pentyl acetate (4.061 × 10−2, T = 323.15 K), and the minimum mole fraction solubility of benflumetol is obtained in methanol (1.341 × 10−5, T = 278.15 K). The Hansen solubility parameter for benflumetol as well as selected solvents was summarized to analyse the probabilities of miscibility between solute and solvents. The analysis consequence shows that the miscibility of benflumetol with selected solvents is caused by a combination of factors. All recorded solubility of benflumetol were regressed by λh model, modified Apleblat model, two-Suffix Margules model, NRTL model and UNIQUAC model. By comparison, it can be found that the average ARD and 104 RMSD of the modified Apelblat model and NRTL model are smaller than the other three models, indicating that these two moedls are more suitable for correlating the solubility data. In addition, the apparent thermodynamic properties of benflumetol in all neat solvents were calculated and investigated by the Van't Hoff equation. The results illustrated that the dissolution process of benflumetol is an entropy-driven endothermic process.

Computational analytical study in (O-Anisidine + Propyl Acetate) mixture through thermo-acoustical excess parameters and redlich-kister coefficients

The analysis involved in the present study of excess acoustical parameters and their Redlich-Kister Coefficients at different temperatures range from 303.15 K to 318.15 K with variation of 5 K temperature interval for each study and all these are explained in liquid mixtures containing functional materials namely (O-Anisidine mixed with Propyl Acetate). The obtained excess values of acoustical parameters namely Gibb’s free energy (G*E), enthalpy (HE) and internal pressure (πE) have been computed from measured experimental data. The results have also been helpful to obtain Redlich-Kister coefficients from polynomial equation and also to obtain their deviations.

Solubility determination and thermodynamic modelling of 5-chloro-8-hydroxyquinoline in binary solvent mixtures from T = 278.15 to 323.15 K

The equilibrium solubility of 5-chloro-8-hydroxyquinoline [cloxiquine] (Form Ⅰ) from 278.15 to 323.15 K in three binary solvent systems [(2-ethoxyethanol, n-propyl acetate and 1,4-dioxane) + ethanol] was measured by using laser monitoring method. The obtained results indicated that the solubility of cloxiquine was found to increase monotonically with the augmented of system temperatures and mass fraction of (2-ethoxyethanol, 1,4-dioxane or n-propyl acetate) in binary solvent mixtures. Moreover, experimental cloxiquine solubility was adequately correlated with the three-suffix Margules model, NRTL model, Wilson model and UNQUAC model, with the best fitting from the UNIQUAC model. Furthermore, the thermodynamic parameters (entropy, Gibbs energy and enthalpy changes) of mixing and dissolution processes were computed from the accurate solubility data using the UNIQUAC model. In this context, the relevant analysis about positive entropy change and negative Gibbs energy change indicated that the whole dissolution process was confirmed to entropy-driving and spontaneous.

Experimental Liquid–Liquid Equilibrium and Solubility Study of an Acetic Acid–n-Propyl Alcohol–n-Propyl Acetate–Water System at 323.15 and 333.15 K

Liquid–liquid equilibrium (LLE) and solubility for the quaternary acetic acid–n-propyl alcohol–n-propyl acetate–water were carried out at 323.15 and 333.15 K (atmospheric pressure). A brief review ...

Solubility determination, model evaluation, Hansen solubility parameter and thermodynamic properties of benorilate in six pure solvents and two binary solvent mixtures

The equilibrium solubility and thermodynamic properties of benorilate in six pure solvents (methyl acetate, n-propyl acetate, n-butyl acetate, n-pentyl acetate, DMAC and DMSO) and two binary solvents (DMAC + n-pentyl acetate, DMSO + n-pentyl acetate) were reported. Solubility determinations were performed through the laser monitoring method at T = (278.15–323.15) K and p = 0.1 MPa, except DMSO at (293.15–323.15) K. The measurement results illustrated that the solubility of benorilate in all the six mono-solvents and two binary solvents shows a positive relation with temperature variation. And with the mass fraction of positive solvents (DMAC, DMSO) in the binary mixed solvents increasing, the solubility of benorilate also rises. And then, the Hansen solubility parameter (HSP) of benorilate as well as solvents selected were summarized to analyse the probabilities of miscibility between solute and solvents. The results indicate that the HSP could explain the solubility trend well, and the miscibility of benorilate with selected solvents is caused by a combination of factors. In addition, all recorded solubility of benorilate in pure solvents were regressed by λh, modified Apleblat, Two-Suffix Margules, NRTL and UNIQUAC models, while solubility of benorilate in two binary solvents were regressed by λh, modified Apleblat, Three-Suffix Margules, NRTL and UNIQUAC models. By calculating the deviation between the experimental data and the regression data, it shows that the modified Apelblat model and λh model can provide more accurate correlation results for the solubility of benorilate in all the solvents studied. Furthermore, the apparent thermodynamic properties of benorilate in all solvents were calculated and investigated by the Van't Hoff equation. The results demonstrate that the dissolution process of benorilate is an endothermic, non-spontaneous process driven by entropy.

Solubility measurement, solubility behavior analysis and thermodynamic modelling of melatonin in twelve pure solvents from 278.15 K to 323.15 K

Solubility of melatonin in twelve mono-solvents including seven alcohols {methanol (MT), ethanol (ET), n-propanol (n-PrA), n-butanol (n-BT), i-butanol (i-BT), n-pentanol (n-PT) and n-hexanol (n-HeA)} and five esters {methyl acetate (MeAC), ethyl acetate (EtAC), n-propyl acetate (n-PrAC), n-butyl acetate (n-BtAC) and n-pentyl acetate (n-PtAC)} was determined by laser monitoring approach from 278.15 K to 323.15 K under 0.1 MPa. The experimental results indicate that the mole solubility of melatonin shows a positive relation with temperature variation. The solubility of melatonin in the twelve pure solvents at 298.15 K has order: MT (0.03570) > ET (0.02536) > n-PrA (0.01965) > n-BT (0.01524) > n-PT (0.01450) > i-BT (0.01267) > n-HeA (0.01136) > MeAC (0.008498) > EtAC (0.006587) > n-PrAC (0.004280) > n-BtAC (0.003410) > n-PtAC (0.02990). Moreover, the miscibility behavior of melatonin was further analyzed by the Hansen solubility parameter (HSP). The solvent effect of melatonin in tested pure solvents was investigated by using the KAT-LSER model. The four thermodynamic models including two-Suffix Margules, NRTL, NRTL-SAC and UNIQUAC models were applied to correlate the experimental solubility data of melatonin. Furthermore, the dissolution thermodynamic properties including the apparent standard dissolution enthalpy (ΔdisHo), the apparent standard dissolution entropy (ΔdisSo) and the apparent standard Gibbs energy change (ΔdisGo) of melatonin in investigated solvents were calculated by van't Hoff equation.

Excess thermodynamic properties and FTIR studies of binary of 1, 3-dichlorobenzene with alkyl acetates (C1–C5) at different temperatures

Abstract Densities (ρ) and speed of sound (u) have been reported for the binary mixtures containing 1, 3- dichlorobenzene (1, 3-DCB) with methyl acetate, ethyl acetate, propyl acetate, butyl acetate and pentyl acetate at four different temperatures (T = 303.15, 308.15, 313.15 and 318.15 K) and at atmospheric pressure. The experimental data of densities and speeds of sound has been further utilized to calculate excess molar volume ( V m E ) and excess isentropic compressibility ( κ S E ) the excess properties have been fitted to Redlich-Kister equation. Further, V m E results have also been discussed by using Prigogine–Flory–Patterson (PFP). The experimental speeds of sound data in the present investigated mixtures were compared with various theoretical models like collision factor theory (CFT) and free length theory (FLT) to check their relative merits of pure component properties. Moreover, the experimental excess functions were correlated in terms of FTIR spectral analysis.