Neat Water Research Articles

Uridine in twelve pure solvents: Equilibrium solubility, thermodynamic analysis and molecular simulation

in this work, the solubility of uridine in twelve neat solvents was investigated by using experimental laser monitoring method and molecular dynamic (MD) simulation analysis approach. The experimental solubility data of uridine in twelve neat solvents, including methanol, 2-methoxyethanol, ethanol, 2-ethoxyethanol, n-propanol, 2-propoxyethanol, isopropanol, n-butanol, 2-butoxyethanol, ethylene glycol, N, N-dimethylformamide (DMF) and water, was measured at temperature range of (278.15 K–323.15 K) under atmospheric pressure. The solubility of uridine was sensitive to temperature in tested solvents, namely, increased monotonously with rising temperature. The order of uridine solubility at 298.15 K in selected solvents is DMF (0.1780) > water (0.04061) > 2-methoxyethanol (0.01565) > ethylene glycol (0.01399) >2-ethoxyethanol (0.006413) > methanol (0.003195) > 2-propoxyethanol (0.003005) > 2-butoxyethanol (0.002241) > isopropanol (0.001238) > ethanol (0.001086) > n-propanol (0.001047) > n-butanol (0.0009806). the measurement solubility data was correlated by NRTL model, NRTL-SAC model, UNIQUAC model, λh equation and Apelblat equation, respectively. The derived apparent thermodynamic parameters (ΔdisGo, ΔdisHo, ΔdisSo, ζH, ζTS) shown an entropy-driven, endothermic and spontaneous process of dissolution of uridine in all chosen solvents, and the main contribution of ΔdisGo comes from the positive enthalpy. Hansen solubility parameters (HSPs) were employed to reveal the solubility phenomenon of uridine in selected solvents. Furthermore, the results of molecular dynamic simulation revealed using radial distribution function (RDF) analysis, which indicated that interactions of solvent-solute have well fitted with solubility order of uridine in selected solvents.

Simulating the ghost: quantum dynamics of the solvated electron

The nature of the bulk hydrated electron has been a challenge for both experiment and theory due to its short lifetime and high reactivity, and the need for a high-level of electronic structure theory to achieve predictive accuracy. The lack of a classical atomistic structural formula makes it exceedingly difficult to model the solvated electron using conventional empirical force fields, which describe the system in terms of interactions between point particles associated with atomic nuclei. Here we overcome this problem using a machine-learning model, that is sufficiently flexible to describe the effect of the excess electron on the structure of the surrounding water, without including the electron in the model explicitly. The resulting potential is not only able to reproduce the stable cavity structure but also recovers the correct localization dynamics that follow the injection of an electron in neat water. The machine learning model achieves the accuracy of the state-of-the-art correlated wave function method it is trained on. It is sufficiently inexpensive to afford a full quantum statistical and dynamical description and allows us to achieve accurate determination of the structure, diffusion mechanisms, and vibrational spectroscopy of the solvated electron.

Optimized conversion of waste cooking oil into ecofriendly bio-based polymeric surfactant- A solution for enhanced oil recovery and green fuel compatibility

Waste cooking oil (WCO) is generally considered a global waste but with prospective for secondary use such as fuels or chemicals. In the present work, functionalizing of WCO to polymeric surfactants through a cleaner approach with high emulsification ability for enhanced oil recovery (EOR) of fossil crude and enhanced biocrudes solubility in petroleum crudes is proposed. The influence of synthesis conditions (temperature, time and concentration of reactants) on intermediates and the resulting polymeric surfactants was investigated. Products were characterized by UV–Vis, 1H NMR, FT-IR, and DLS technique, and particle stability and Zeta potential were evaluated. The results showed the high stability of the fossil crude-surfactant-brine emulsion. The affinity of the polymeric surfactant for EOR under Danish reservoir was also investigated. It was observed that the IFT of brine-surfactant emulsion (31.35 dyn/cm) was reduced to almost half compared to neat saline water (68.82 dyn/cm), and that the viscosity of fossil crude oil in presence of polymeric surfactant was significantly decreased. Finally, the polymeric surfactant was employed to assess compatibility of hydrothermal liquefaction (HTL) and pyrolysis biocrudes with fossil refinery streams with an aim to promote their integration into existing refinery. Consequently, the correlation between compatibility and molecular structure was drawn based on the experimental investigation on miscibility studies. The results obtained during the phase behaviour and IFT studies showed the high emulsification ability of functionalized polymeric surfactant for the enhanced crude oil recovery at reservoir conditions. In conclusion, the study introduces the concept of reusing WCO as an ecofriendly polymeric surfactant for EOR and green fuel compatibility enhancer.

Experimental Study and Performance Analysis of Phase Change Material Integrated Stepped Slope Solar Still

The major challenge in developing countries is to provide drinking water to the people, several techniques are employed but the challenge is to make cost effective and its sustainability over a period. Most of the developing countries work on saline water conversion to neat drinking water, distillation is one of the old and handy techniques in this conversion; where sunlight is used as energy drive for the process because elevating the temperature of saline water is enough for distillation and also for its free of cost availability. Solar still distilled water costs very less than the conventional method of deriving water from saline water and also people need not to worry about the purification of obtained water. Hence various analysis on increasing the performance of solar stills is required to increase the productivity to meet the rising demand for clean drinking water. The experimental work is carried out with three stepped solar stills, one without phase change material, one with paraffin wax as phase change material and other with calcium nitrate as phase change material. Solar stills are integrated with phase change materials to increase the productivity of clean drinking water by storing the solar energy in the form of latent heat to release in the dark hours for enabling solar sill distillation even during night time. There will be change in the total productivity based on the size of solar still, phase change material used, basin design and exergy efficiency, therefore these parameters have to optimized for better yield of neat drinking water from saline water. Experimentation was carried in the month of February and March of 2020 to estimate and compare the yield of three solar stills for the time period of 24 hours, certainly solar stills equipped with phase change materials resulted in higher total production than solar still without phase change material though their day time productivity was low. Solar still equipped with calcium nitrate as phase change material yielded 8.17 % more clean drinking water than the solar still equipped with paraffin as phase change material, though calcium nitrate is economical than paraffin wax but maintenance of solar still with calcium nitrate as phase change material is a hefty task.

Solid–Liquid Equilibrium of l-Thioproline in Nine Neat Solvents and Water + Acetonitrile Binary Solvent System from 283.15 to 323.15 K: Solubility Determination and Data Modeling

The data on the solubility of l-thioproline in a mole fraction scale in nine individual solvents (water, methanol, ethanol, isopropanol, acetone, acetonitrile, dichloromethane, ethyl acetate, and 1...

Structure and sum-frequency generation spectra of water on neutral hydroxylated silica surfaces.

Structural organization and vibrational sum-frequency generation (VSFG) spectra of water on crystalline and amorphous neutral silica surfaces were investigated by classical molecular dynamics simulations. The liquid phase represented with neat water and 1 M NaCl solution was analysed in terms of bonded interfacial layer (BIL), diffuse layer (DL) and bulk region. The simulations show that the structure of BIL depends on the surface morphology and density of surface OH groups. The water-silanol H-bond network and BIL structure are mainly insensitive to the presence of ions in the liquid phase. Molecules in DL of SiO2/neat water interfaces preferentially orient their OH bonds towards the surfaces. This effect is directly related to an effective negative charge of formally neutral surfaces. Ions of the electrolyte solution affect the intermolecular structure in DL by screening the surface electric field and by the chaotropic effect. Calculated phase-sensitive VSFG (Im[χ(2)]) spectrum of BIL features low-frequency negative and high-frequency positive bands. Characteristics of the positive band reflect the strength of water-surface interactions and surface crystallinity, while the position and shape of the negative band are common to all interfaces. The Im[χ(2)] spectrum of DL is dominated by a contribution from the third-order χ(3) susceptibility with the sign of the contribution directly related to the sign of electrostatic potential in the interfacial region. The DL spectrum is strongly affected by the presence of solvated ions. The computed intensity and Im[χ(2)] spectra of the amorphous silica/NaCl solution interface are in a good agreement with the conventional and phase-sensitive experimental VSFG spectra of fused SiO2/water system at low pH, in contrast to the spectra of the amorphous silica/neat water interface. Origins of the discrepancy are discussed.

Water in biodegradable glucose-water-urea deep eutectic solvent: modifications of structure and dynamics in a crowded environment.

Molecular dynamics simulations have been performed on a highly viscous (η ∼ 255 cP) naturally abundant deep eutectic solvent (NADES) composed of glucose, urea and water in a weight ratio of 6 : 4 : 1 at 328 K. The simulated system contains 66 glucose, 111 water and 133 urea molecules. A neat system with 256 water molecules has also been simulated. In this study, the water structure and dynamics in a crowded environment have been investigated by computing inter-species radial distribution functions (RDFs), quantitative and qualitative analyses of intra-species water H-bonds, heterogeneity timescales from the anomalous mean square displacements, and two-point and four-point density-time correlation functions. The simulated structures indicate asymmetric interactions between water and glucose molecules, and considerable water-clustering. In addition, a dramatic distortion of the orientational order has been reflected. A severe decrease in the average number of water-water H-bonds and the corresponding participation of water molecules have been detected, although the water H-bond length distribution does not differ much from that for the neat system. The participation populations of water for H-bonding with itself and the other two species have been expressed by constructing a pi-chart. Only ∼16% of the total water molecules have been found to be simultaneously H-bonded with glucose and urea molecules. A qualitative picture of water clustering has been proposed through the interpretation of the observed drastic deviation of water angle distributions. Centre-of-mass translations and structural H-bond relaxations have been found to be significantly slowed down relative to those in neat water. Evidence of hop-trap movements for DES water has been found.

Fire Suppression of Gasoline Pool Fires Using Metal Oxide

Fire suppressants have a great role in controlling fire accidents, with the use of proper fire suppressants, the loss can be greatly reduced. Metal oxides can be used as fire suppressants. A new type of dry powders with capsular structure is to be fabricated for fire suppression, in which the content of water approached 60%. The capsules with the size of 3~5 μm consist of liquid core and solid shell, where the core is water droplet and the shell is assembled silicon dioxide particles with surface hydrophobic modification. Two different scaled real fire tests showed that thus-prepared solid powders could extinguish 0.21 MW gasoline pool fire in 2.0 s with agent mass of 0.055 kg, and 1.0 MW gasoline pool fire in 5.0 s with agent mass of 0.49 kg. Such fire extinguishing performance greatly outperformed the conventional mono ammonium phosphate (ABC) powders, neat silica powders and water mist, with significantly reduced fire extinguishing time and mass of agent consumed. Mechanism of the core-shell particles in fire suppression was discussed based on established theories and experimental results.

Characterizing the solid hydrolysis product, UF4(H2O)2.5, generated from neat water reactions with UF4 at room temperature.

Uranium tetrafluoride (UF4) is an important intermediate in the production of UF6 and uranium metal. Room temperature hydrolysis of UF4 was investigated using a combination of Fluorine-19 nuclear magnetic resonance spectroscopy (19F NMR), Raman and infrared spectroscopy, powder X-ray diffraction, and microscopy measurements. UF4(H2O)2.5 was identified as the primary solid hydrolysis product when anhydrous UF4 was stirred in deionized water. Static NMR and 19F magic angle spinning NMR measurements revealed that a small amount of uranyl fluoride can also form when anhydrous UF4 is left in water, although this species comprises less than 5% of the total sample with the remaining parts being UF4(H2O)2.5. Since UF4 is generally considered to be stable under ambient conditions, these findings mark the first time that a room temperature reaction between UF4 and water has been detected and analyzed without interference from additional chemical reagents. The Raman characterization of UF4(H2O)2.5 presented herein is the first on record. Since UF4 is one of the most used intermediates during chemical conversion of uranium ore to uranium metal for nuclear fuel and weapons, the results presented herein are applicable to numerous nuclear science fields where solid state detection of uranium is of value, including nuclear nonproliferation, nuclear forensics, and environmental remediation.

Molecular dissociation and proton transfer in aqueous methane solution under an electric field.

Methane-water mixtures are ubiquitous in our solar system and they have been the subject of a wide variety of experimental, theoretical, and computational studies aimed at understanding their behaviour under disparate thermodynamic scenarios, up to extreme planetary ice conditions of pressures and temperatures [Lee and Scandolo, Nat. Commun., 2011, 2, 185]. Although it is well known that electric fields, by interacting with condensed matter, can produce a range of catalytic effects which can be similar to those observed when material systems are pressurised, to the best of our knowledge, no quantum-based computational investigations of methane-water mixtures under an electric field have been reported so far. Here we present a study relying upon state-of-the-art ab initio molecular dynamics simulations where a liquid aqueous methane solution is exposed to strong oriented static and homogeneous electric fields. It turns out that a series of field-induced effects on the dipoles, polarisation, and the electronic structure of both methane and water molecules are recorded. Moreover, upon increasing the field strength, increasing fractions of water molecules are not only re-oriented towards the field direction, but are also dissociated by the field, leading to the release of oxonium and hydroxyde ions in the mixture. However, in contrast to what is observed upon pressurisation (∼50 GPa), where the presence of the water counterions triggers methane ionisation and other reactions, methane molecules preserve their integrity up to the strongest field explored (i.e., 0.50 V Å-1). Interestingly, neither the field-induced molecular dissociation of neat water (i.e., 0.30 V Å-1) nor the proton conductivity typical of pure aqueous samples at these field regimes (i.e., 1.3 S cm-1) are affected by the presence of hydrophobic interactions, at least in a methane-water mixture containing a molar fraction of 40% methane.

Does Confinement Modify Preferential Solvation and H-Bond Fluctuation Dynamics? A Molecular Level Investigation through Simulations of a Bulk and Confined Three-Component Mixture.

Exploring the local environment around a dissolved solute in a bulk aqueous solution of alcohol and assessing the impact of confinement on the solvation structure is an important topic yet is much less studied. Such a study is important because it can provide critical information regarding the miscibility of an amphiphilic drug after delivery at a designated nanoscopic site and the subsequent release. The present molecular dynamics simulation study reports an in-depth investigation of the composition-dependent solvation structure around a dissolved hydrophobic solute, coumarin 153 (C153), in ambient binary mixtures of methanol and water in both bulk and under confinement. The confinement is a spherical sodium bis(2-ethylhexyl) sulfosuccinate (AOT) reverse micelle with a diameter of 55 Å. Inter- and intraspecies H-bond fluctuation dynamics have been monitored and compared with those from the corresponding bulk binary mixtures. A systematic comparison of both solvation structure and H-bond dynamics between confined and bulk binary mixtures reveals modulation of both preferential solvation and H-bond relaxation times inside a nanoscopic environment. More specifically, confinement accentuates the preferential solvation phenomenon and facilitates di-mixing of mixture components. In addition, the present study reveals that the tetrahedral H-bond network of neat liquid water becomes severely affected upon addition of methanol, which becomes further distorted under confinement. Confinement severely affects the interspecies hydrogen bonds and makes the corresponding continuous hydrogen bonds much shorter-lived. Interestingly, structural hydrogen bond relaxation timescales become longer in confined binary mixtures than those in bulk binary mixtures.

Solubility of sulfadiazine in (ethylene glycol + water) mixtures: Measurement, correlation, thermodynamics and preferential solvation

The equilibrium solubility of sulfadiazine (SD) in {ethylene glycol (EG) (1) + water (2)} mixtures at temperatures from (278.15 to 318.15) K is reported. Mole fraction solubility of SD (x3) increases with temperature arising and also increases with the EG proportion increasing. It varies from 4.81 × 10−6 in neat water to 5.32 × 10−4 in neat EG at 298.15 K. Solubility behavior was correlated by the extended log-linear model of Yalkowsky, the Jouyban-Acree model, and Jouyban-Acree-van't Hoff model and the obtained mean percentage deviations are 43.6%, 7.0% and 7.1%, respectively. From the variation of solubility with temperature the apparent thermodynamic analysis of dissolution and mixing was performed in all the mixtures and neat solvents. Based on the inverse Kirkwood-Buff integrals (IKBI) is observed that SD is preferentially solvated by water in water-rich mixtures (0.00 < x1 < 0.24) but preferentially solvated by EG in the interval (0.24 < x1 < 1.00).

H2 generation at metal oxide particle surfaces under γ-radiation in water

ABSTRACT The formation of hydrogen gas in the water circuits of nuclear power plants has implications for the safe and efficient operation of the plant and so requires thorough investigation. Therefore, typical metal oxides found on water circuit structural material surfaces have been subjected to γ-radiation in water, and the production of H2 by radiolysis has been analysed as a function of oxide composition and water content. The observed radiolytic hydrogen yields, G(H2), were analysed as a function of structural material oxide showing that the presence of the metal oxides increased the rate of hydrogen production relative to neat water radiolysis due to energy absorption by the oxides. The increase in the rate of H2 production was dependent on the oxide composition. The G(H2) value increased at low water weight fractions indicating surface effects are important in the H2 production mechanism.

Solubility determination and solution thermodynamics of olmesartan medoxomil in (PEG-400 + water) cosolvent mixtures

The solubility and solution thermodynamic properties of a weakly water-soluble compound olmesartan medoxomil (OLM) in binary ‘polyethylene glycol (PEG-400) + water’ cosolvent compositions were determined. The ‘mole fraction solubility (x e)’ of OLM in binary ‘PEG-400 + water’ cosolvent compositions and pure solvents (PEG-400 and water) was determined at ‘T = 295.15-330.15 K’ and ‘p = 0.1 MPa’. The Hansen solubility parameter (HSP) of OLM, pure PEG-400, pure water, and binary ‘PEG-400 + water’ cosolvent compositions free of OLM were also predicted. The obtained x e values of OLM were correlated using ‘van’t Hoff, modified Apelblat, Yalkowsky-Roseman, Jouyban-Acree and Jouyban-Acree-van’t Hoff’ computational models with the error values of <4.0%. The maximum and minimum x e value of OLM was predicted in neat PEG-400 (1.15 × 10−2 at T = 330.15 K) and neat water (1.90 × 10−7 at T = 295.15 K), respectively. The OLM HSP was predicted to be more close with that of neat PEG-400. The x e value of OLM was found increased significantly with increase in temperature and PEG-400 mass fraction in all ‘PEG-400 + water’ cosolvent compositions including neat PEG-400 and neat water. An ‘apparent thermodynamic analysis’ studies presented an ‘endothermic and entropy-driven dissolution’ of OLM in all ‘PEG-400 + water’ cosolvent compositions including pure PEG-400 and pure water.

Long-Range Orientational Organization of Dipolar and Steric Liquids.

Long-range orientational correlations in liquids have received recent renewed interest, in particular for the neat water case. These long-range orientational correlations, exceeding several tens of nanometers, originate from the presence of the strong permanent water dipolar moment. However, the exact dependence with the dipolar moment and the role of other local forces like steric hindrance has never been addressed. In this work, we experimentally measure long-range correlations for a set of liquids differing by their molecular weight and dipolar moment, in order to reveal the origin of their long-range organization. Hence, we show that the dipolar moment of a solvent molecule is not the unique feature determining the orientational correlation. Steric hindrance significantly helps to structure the liquids as well. In order to quantify these long-range correlations, we also derive theoretically the polarization resolved second harmonic scattering intensity as a function of the rotational invariants describing the dipolar and octupolar interaction.

Charge transfer across the Cr2O3, Fe2O3, and ZrO2 oxide/water interface: A pulse radiolysis study

The transfer of electrons across the oxide/water interface has been investigated for oxide particles which are typically found incorporated into structural material surfaces within water circuits of nuclear systems. A pulse radiolysis study was conducted in order to observe the generation and decay kinetics of hydrated electrons in water in the presence of metal oxides. The presence of the oxides was found to have an effect on hydrated electron decay behaviour, with Fe2O3 retarding the decay rate and ZrO2 increasing the decay rate. The presence of Cr2O3 appeared to have negligible effect on the decay rate. The electron yield after the irradiation pulse was found to increase for all oxide/water mixtures relative to neat water, indicating electron transfer from the oxide to the water. The responses were attributed to electronic properties such as the band gap of the materials with respect to redox reactions at the material surface, as well as the effect of hydroxyl radicals on electron behaviour in the presence of the oxides.

Solubility of meloxicam in (Carbitol® + water) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvation

The equilibrium solubility of meloxicam (3) in {Carbitol® (1) + water (2)} mixtures at several temperatures from 293.15 K to 313.15 K has been determined and correlated by means of some well-known thermodynamic correlation models. Solubility increases 1144 times, from x3 = 1.137 × 10−6 in neat water to x3 = 1.300 × 10−3 in neat Carbitol® at 298.15 K. By using the van't Hoff and Gibbs equations the respective apparent thermodynamic quantities of the dissolution and mixing processes, namely Gibbs energy, enthalpy, and entropy, were calculated. Apparent dissolution enthalpies vary from a minimum of 7.7 kJ mol−1 in neat water to a maximum of 32.3 kJ mol−1 in the mixture x1 = 0.10. Moreover, apparent dissolution entropies vary from a minimum of −88.0 J mol−1 K−1 in neat water to a maximum of 9.9 J mol−1 K−1 in the mixture x1 = 0.10. Non-linear enthalpy–entropy relationship was observed for meloxicam in the plot of enthalpy vs. Gibbs energy exhibiting negative slope in the composition region 0.00 < x1 < 0.10 and variant but mainly positive slopes in the other mixtures. Hence, the driving mechanism for meloxicam transfer process from more polar to less polar solvent systems is the entropy in water-rich mixtures and the enthalpy in the other solvent compositions. Furthermore, the preferential solvation of meloxicam by Carbitol® and water was analysed by using the inverse Kirkwood-Buff integrals. Meloxicam is preferentially solvated by water molecules in water-rich mixtures exhibiting a maximum in the mixture x1 = 0.10 with δx1,3 = −3.19 × 10−2 but preferentially solvated by Carbitol® molecules in mixtures 0.12 < x1 < 1.00 exhibiting a maximum in the mixture x1 = 0.20 with δx1,3 = 6.87 × 10−2.

Carbon Nitride-Perovskite Composites: Evaluation and Optimization of Photocatalytic Hydrogen Evolution in Saccharides Aqueous Solution

The application of hybrid photocatalysts made of carbon nitride and lead-free perovskites, namely DMASnBr3/g-C3N4 and PEA2SnBr4/g-C3N4, for the H2 evolution from saccharides aqueous solution is described. The novel composites were tested and compared in terms of hydrogen evolution rate (HER) under simulated solar light, using Pt as a reference co-catalyst, and glucose as a representative sacrificial biomass. The conditions were optimized to maximize H2 generation by a design of experiments involving catalyst amount, glucose concentration and Pt loading. For both materials, such parameters affected significantly H2 photogeneration, with the best performance observed using 0.5 g L−1 catalyst, 0.2 M glucose and 0.5 wt% Pt. Under optimized conditions, DMASnBr3/g-C3N4 showed a 5-fold higher HER compared to PEA2SnBr4/g-C3N4, i.e., 925 µmoles g−1 h−1 and 190 µmoles g−1 h−1, respectively (RSD ≤ 11%, n = 4). The former composite, which affords an HER 15-fold higher in aqueous glucose than in neat water, provided H2 also with no metal co-catalyst (around 140 µmoles g−1 h−1), and it was reusable for at least three photoreactions. Encouraging results were also collected by explorative tests on raw starch solution (around 150 µmoles g−1 h−1).

Engineering functional group decorated ZIFs to high-performance Pd@ZIF-92 nanocatalysts for C(sp2)-C(sp2) couplings in aqueous medium

Herein the first ever Pd2+-decorated ZIF-92 nanostructure is readily accessed by post-synthesis modification (PSM) of the zeolitic imidazolate framework ZIF-90. Thus, the imidazolate linker of the ZIF-90 is functionalized with the hydroxyethylimino group, followed by anchoring the palladium catalytically active sites through a tight coordination of Pd2+ ions to both the N and O atoms of ZIF-92. The acquired data (by PXRD, EDS, SEM, XPS, ICP-AES) concerning the crystalline structure, elemental mapping and network configuration of the Pd@ZIF-92 catalyst confirmed its structure, before and after the cross-coupling reactions and following recycling. The Pd@ZIF-92 showed excellent catalytic activity (>99%) and chemoselectivity in Suzuki-Miyaura coupling proceeding in neat water, at very low Pd loading (0.009 mol%). Comparison of its performance with that of many reported Pd nanocatalysts operating in aqueous/protic media testifies to its superiority. The appealing gateway to this innovative, stable, robust, easily recoverable and reusable Pd@ZIF-92 nanostructure recommends its beneficial utilization in C(sp2)-C(sp2) cross-couplings and other sustainable, environmentally-friendly processes.

Solubility of 3-aminosalicylic acid in ethanol + water mixtures at different temperatures

Temperature-dependent solubility data of 3-aminosalicylic acid (3-ASA) are scarce in the literature and there is a particular need to explore cosolvency for this compound. Therefore, in the current study, the solubilization profile of 3-ASA along with density data in the mixtures of ethanol and water were measured at a temperature range of 293.2–313.2 K. The generated data were described by using some previously reported linear or non-linear mathematical models and their accuracies were investigated by calculating the mean relative deviations (MRD%). The apparent thermodynamic analysis for 3-ASA dissolution process was performed by the Gibbs and van't Hoff equations. Moreover, molecular insights in the local environment of the solute was obtained based on the inverse Kirkwood-Buff integrals, as it was observed that 3-ASA is preferentially solvated by water molecules from neat water to the mixture x1 = 0.24 and from x1 = 0.35 to neat ethanol. The experimental data and thermodynamic properties provide helpful information for the separation and purification of 3-ASA.