Solid Liquid Phase Equilibrium Research Articles

Separation of Li(I), Co(II), Ni(II), Mn(II), and Fe(III) from hydrochloric acid solution using a menthol-based hydrophobic deep eutectic solvent

The process of recovering valuable materials from lithium-ion batteries is important because of the economic and environmental problems associated with these batteries. In this study, a comprehensive process based on the combination of a hydrophobic deep eutectic solvent (HDES) for the extractive separation of Li(I), Co(II), Ni(II), Mn(II), and Fe(III) and subsequent recovery was developed. For the first time, Aliquat 336 and environmentally friendly L-menthol were combined to form HDESs. The solid–liquid equilibrium phase diagram of the Aliquat 336 and L-menthol mixture was analysed to determine the hydrogen bond donor and hydrogen bond acceptor molar ratios corresponding to eutectic points. The physicochemical properties of the two HDESs (density, refractive index, and viscosity) were determined. Thereafter, the extraction properties of a more convenient HDES corresponding to a 3:7 Aliquat 336/L-menthol molar ratio were investigated to determine the optimal conditions for metal separation. One mol/L HCl was added to the metal solution, and then HCl up to 3 mol/L and LiCl up to 5 mol/L were added, resulting in 99% recovery rates for each of Fe(III), Mn(II), and Co(II) for each extraction step. The stripping of each metal to the aqueous phase with an efficiency of up to 99% allows the reuse of both the metal and extractant. The Ni(II) separation via precipitation leads to a concentrated hydrochloric solution of Li(I), and thus, both metals can be reused. In the final process, Aliquat 336/L-menthol-based HDES was used as the only extractant for efficient metal separation, without using volatile and toxic organic solvents.

Solid–Liquid Phase Equilibrium of Isophthalonitrile in 16 Solvents from T = 273.15 to 324.75 K and Mixing Properties of Solutions

The solid–liquid equilibrium of isophthalonitrile (IPN) in 16 solvents (methanol, ethanol, n-propanol, isopropanol, acetone, ethyl acetate, acetonitrile, chloroform, cyclohexanone, cyclopentanone, methyl acetate, ethyl formate, 2-pentanone, tetrahydrofuran, toluene, and diethyl ether) was measured by using a static equilibrium method at temperatures T = 273.15–324.75 K under atmospheric pressure. The results demonstrated that the solubility of IPN in these 16 monosolvents increased with increasing temperature. The largest solubility values of IPN were found in cyclopentanone, and the lowest were in isopropanol. The values of solubility in ketones were much larger than those in esters and alcohols. In alcohols, the solubility ranked as methanol > ethanol > n-propanol > isopropanol, and the sequence was identical to that of the solvent polarities. The polarity of the solvent is an important factor influencing the solubility profiles of IPN in alcohols, despite that the conclusion is not supported by other kinds of solvents studied. Moreover, the Apelblat equation, λh equation, Wilson model, and nonrandom two-liquid model were used to correlate the experimental values. The calculated values of four models all provided good fitting results with the experimental data, and the values of root-mean-square deviation and relative average deviation (RAD) were no more than 6.84 × 10–4 and 6.84 × 10–3, respectively. Furthermore, the thermodynamic properties of the mixing process for IPN in selected solvents were calculated, that is, mixing Gibbs energy (ΔmixG), molar enthalpy (ΔmixH), and molar entropy (ΔmixS). The results indicated that the mixing process of IPN was a spontaneous and entropy-driven process. The solid–liquid equilibrium data and solution thermodynamics would be helpful for the synthesis and purification of IPN in the industry.

Solid-liquid phase equilibrium and phase diagram of the ternary system (NaNO3 + CsNO3 + H2O) and its application for cesium nitrate separation

In order to separate cesium nitrate from the eluant mixture sodium nitrate solution, the phase equilibrium of the ternary system (NaNO3 + CsNO3 + H2O) at 338.15 K and 0.1 MPa was investigated using the isothermal equilibrium solution method, and the solubilities and physicochemical properties (density and refractive index) of the system were determined, experimentally. According to the experimental data, the phase diagram and physicochemical properties versus the composition diagram of the ternary system at 338.15 K were established for the first time. There is one invariant point (NaNO3 + CsNO3), two univariant curves, and two crystallizing regions corresponding to NaNO3 and CsNO3. The phase diagram belongs to a simple-type ternary system, and neither double salt nor solid solution was formed. Based on the phase diagrams of this system at 298.15 and 338.15 K, the cycle separation process for CsNO3 recovery from the eluant of sodium nitrate mixture solution was evolved. It is worth noting that 90.29 % CsNO3 can be separated from the mixed solution after three cycles. It is significant for the green recovery of cesium nitrate from the eluent solution containing sodium nitrate effectively.

Solid–Liquid Phase Equilibria in the Quaternary System Containing Lithium, Magnesium, Chloride, and Borate at 298.15 K

Solid–Liquid Phase Equilibria in the Quaternary System Containing Lithium, Magnesium, Chloride, and Borate at 298.15 K

Solid–Liquid Phase Equilibria of the Quaternary system Li2SO4–LiBO2–Li2B4O7–H2O and the Ternary Subsystem LiBO2–Li2B4O7–H2O at T = 288.15 K and p = 0.1 MPa

The solubilities, densities, refractive indices, and pH values in the systems LiBO2–Li2B4O7–H2O and Li2SO4–LiBO2–Li2B4O7–H2O at 288.15 K were studied by the classical dissolution method in this paper. The solid–liquid equilibrium phase diagrams and the physicochemical property diagrams were constructed with the experimental results. The phase diagram of the ternary system is composed of two single-salt crystallizations of LiBO2·8H2O and Li2B4O7·3H2O, two solubility univariant curves, and one invariant point saturated with the above salts. The comparison for the phase diagrams in the ternary system at different temperatures shows that the solubilities of lithium metaborate and lithium tetraborate in this system are in a positive correlation with the temperature. The dry-salt diagram of the quaternary system consists of three single-salt crystallization fields for Li2SO4·H2O, LiBO2·8H2O, and Li2B4O7·3H2O, three univariant solubility curves, and one invariant point. The physicochemical properties in the two systems change regularly as the concentration increases in solution. The calculated densities and refractive indices with empirical equations are in good agreement with the experimental results.

Solid-liquid phase equilibrium and thermodynamic properties analysis of 2,4,5-trimethoxybenzaldehyde in mono-solvents

Solid-liquid equilibrium solubility of 2,4,5-trimethoxybenzaldehyde (ANH) in nineteen kinds of mono-solvents (i.e., methanol, ethanol, n-propanol, i-propanol, n-butanol, i-butanol, s-butanol, n-pentanol, i-pentanol, acetone, 2-butanone, cyclohexanone, acetonitrile, N, N-dimethylformamide, tetrahydrofuran, ethyl formate, methyl acetate, ethyl acetate, and toluene) was determined by a gravimetric method over a temperature ranging from 278.15 K to 323.15 K under approximately 0.1 MPa. The solubility was positively correlated with temperature in all the selected solvents. The maximum solubility value occurred in DMF (x1 = 0.1923 mol·mol−1, T = 323.15 K) and the minimum solubility value occurred in i-propanol (x1 = 0.001971 mol·mol−1, T = 278.15 K). The modified Apelblat model, Yaws model, NRTL model and Wilson model were used to correlate the experimental data. The NRTL model fits best among all the models with RAD no larger than 0.0047 (ethanol) and a RMSD value less than 0.000236 (DMF). Dissolution properties of ANH, including dissolution enthalpy ΔdisH, dissolution entropy ΔdisS and dissolution Gibbs energy ΔdisG, were calculated according to the Wilson model. The dissolution process of ANH is demonstrated to be endothermic, spontaneous, and entropy-driven in the chosen mono-solvents. The solubility data, thermodynamic parameters and dissolution properties are of guiding significance to the further investigation of ANH.

Solid-liquid phase equilibrium of N, N'-diphenyl thiourea (DPTU) in twelve pure solvents: Solubility determination, correlation, molecular simulation and thermodynamic analysis

In this work, the equilibrium solubility and thermodynamic properties of N, N'-Diphenyl thiourea (DPTU) in twelve organic solvents were reported. The solubility of DPTU in twelve organic solvents was investigated by gravimetric method from 283.15 K to 323.15 K under atmospheric pressure. It was proved that the solubility of DPTU in twelve organic solvents is positively correlated with temperature. The results indicated the solubility of DPTU in pure solvents was well correlated by modified Apelblat equation, λh equation, Van't Hoff equation, and the NRTL model, which showed less than 8% average relative deviation (ARD) for all the four thermodynamic models. Furthermore, the thermodynamic properties of DPTU in selected solvents were analyzed by the NRTL model, which indicated that the mixing process of DPTU in organic solvents is spontaneous. In addition, the physicochemical properties of twelve organic solvents were investigated to determine the effect of solvent effects on solubility. The intermolecular forces were determined through molecular simulations, including Hirshfeld surface analysis (HS), Molecular Electrostatic Potential Surface (MEPs), and Radial distribution function (RDF) analysis. The results showed that hydrogen bond can be formed between DPTU and the selected solvents, which can help to further explain the dissolution behavior of DPTU in the solvents.

Solid-liquid phase equilibrium of Nintedanib in ten pure solvents: Determination, thermodynamic analysis, model correlation and molecular simulation

The equilibrium solubility and thermodynamic properties of Nintedanib in solvents including methanol, ethanol, n-propanol, iso-propanol, n-butanol, iso-butanol, DMF, DMAC, 1,4-dioxane and dichlormethane have been reported. By using the laser monitoring method with T = (278.15–323.15) K and p = 101.3 kPa, experiments for determinations of the solubility were carried out, from which it was proved that the mole fraction solubility of Nintedanib increased distinctly when the experimental temperature increased. The order of Nintedanib solubility in the above ten solvents was proved to be as follows: dichlormethane > DMAC > DMF > 1,4-dioxane > methanol > n-propanol > ethanol > n-butanol > iso-butanol > iso-propanol. The maximum mole fraction solubility of Nintedanib in dichloromethane was acquired (0.1314, T = 308.15 K); meanwhile, the minimum mole fraction solubility of Nintedanib in iso-propanol was acquired as well (4.4462 × 10−5, T = 278.15 K). Afterward, by using MD simulation, the results of the solute–solvent interaction proved that the solubility of Nintedanib in various solvents could be greatly affected by the interaction of the solute and solvent molecules, which showed that the dissolution behavior of Nintedanib in organic solvents was intricate. It also demonstrated that the solvent–solute interaction could be affected by factors of hydrogen bond acidity and the hydrogen bond donor propensities of the solvents. All records of Nintedanib solubility were regressed by using λh model, modified Apleblat model, Van't Hoff model and Yaws model. After comparing the results, it showed that the average 100ARD of the λh model was smaller than that of the other four models, which perfectly proved that the λh model was more suitable for connecting the solubility data. Moreover, Van't Hoff equation was adopted to calculate and study the apparent thermodynamic properties of Nintedanib in all the relevant solvents, from which the results indicated that the dissolution process of Nintedanib was a non-spontaneous and entropy-driven endothermic process.

Experimental measurement, thermodynamic analysis and molecular simulation of topiramate solubility in fourteen mono-solvents at various temperatures

A novel antiepileptic drug of topiramate (TPM) has remarkably boosted the human health to against epilepsy. Herein, the solubility of TPM was measured in fourteen mono-solvents through a method of laser monitoring at temperatures from 278.15 to 323.15 K in this work. Moreover, the electrostatic potential surfaces and quantum chemistry calculation at molecular level were applied to explain the solubility differences. The multiple factors such as the polarity of solvent, active sites interaction, the molecular size and free volume all affect the solubility of TPM. Not only the solubility data of TPM were obtained, but also the thermodynamic properties of TPM in various solvents were studied. The solid–liquid phase equilibrium solubility of TPM was regressed and corrected by five thermodynamic models including λ-h, NRTL, NRTL-SAC, UNIQUAC models and modified Apelblat equation, and the classical van't Hoff equation was employed to analyze the thermodynamic properties during the process of TPM dissolution. This research will provide basic data for the production of TPM in the pharmaceutical industry.

Ternary solid–liquid phase equilibrium and phase diagram for DL-malic acid+fumaric acid+water system and molecular simulation

Solubility of DL-malic acid and fumaric acid in water for binary and ternary systems was determined through high-performance liquid chromatography (HPLC) at atmospheric pressure in this study. Six isothermal ternary phase diagrams were established at temperatures of 283.15, 293.15, 303.15, 313.15, 323.15, and 333.15 K. Every isothermal ternary phase diagram contains three crystalline regions (pure DL-malic acid, pure fumaric acid, and mixture of DL-malic acid and fumaric acid), two co-saturated boundary curves, and one invariant co-saturated point. All diagrams show that the crystalline region of fumaric acid (III) is significantly larger than that of DL-malic acid (II) at six temperatures. Wilson, NRTL, and Margules models were used to correlate and predict binary and ternary system data and the corresponding calculation precision was assessed using relative average deviation (RAD) and root-mean-square deviation (RMSD). The calculated results of Wilson and NRTL models were consistent with experimental data, and maximum values of RAD and RMSD were 2.93 × 10−2 and 3.67 × 10−3, respectively. Margules model can be used to fit solubility data of DL-malic acid unlike those of fumaric acid. Interaction energy and hydrogen bond length of DL-malic acid and fumaric acid with water were calculated via molecular simulation, and the results can be used to explain solubility behavior of DL-malic acid and fumaric acid in water.

Selective synthesis of glyceryl monolaurate intensified by boric acid based deep eutectic solvent

Glyceryl monolaurate (GML), as one of widely used industrial chemicals, can be synthesized via Fischer esterification of lauric acid (LA) and glycerol (GL). In this work, we screened boric acid-based deep eutectic solvent (DES) formed from tetrapropylammonium bromide (TPAB) and boric acid to intensify the selective Fischer esterification through conductor-like screening model for realistic solvents (COSMO-RS) theory. The solid liquid equilibrium (SLE) phase behavior, hydrogen bond formation process, and thermal stability of the DES were characterized by differential scanning calorimetry (DSC), Fourier transform infrared spectrometry (FT-IR), and thermogravimetric analyzer (TGA). The results verified that equimolar TPAB and boric acid formed DES [TPAB:B(OH)3] with the lowest freezing point and very good thermal stability could efficiently intensify the Fischer esterification of GL and LA to GML. The hydrogen bond accepter TPAB of the DES made the esterification system homogeneous, which promoted the selective esterification process. In addition, the hydrogen bond donor B(OH)3 of the [TPAB:B(OH)3] combined with diol unit of GL to cyclic boric esters and led to a special selective space effect, which also improved the selectivity to GML. Thus, the esterification intensified of GL and LA by 20 wt% DES achieved GML selectivity of 85.7 % and yield of 76.4 % under the optimal reaction conditions. The esterification kinetics suggested the reaction followed pseudo-second-order model and the reaction activation energy was 33.98 kJ mol−1, similar to and/or lower than those reported works. Furthermore, DES and unreacted glycerol were readily recovered and reused through temperature controlled gravity-based separation due to the ability of homogeneity under reaction conditions and splitting phase behavior during the DES recovery. The results can expand the boric acid-based DESs for other potential intensification applications.

Experimental measurement and thermodynamic modelling of ethenzamide solubility in three binary solvent systems

The solid–liquid phase equilibrium of ethenzamide (ETZ), a classic anti-inflammatory drug, in binary solvent systems was experimentally investigated and simulated. The equilibrium solubility of ETZ in binary solvent mixtures of methanol + acetonitrile, ethanol + acetonitrile, and isopropanol + acetonitrile was determined via a gravimetric method at temperatures ranging from 293.15 K to 323.15 K at atmospheric pressure (0.1 MPa). In all binary solvent systems, the solubility of ETZ increases with the increasing of temperature at a given solvent composition, but it initially increased and then decreased with the increase in alcohol composition (good solvent). Additionally, the Jouyban-Acree, van’t Hoff-Jouyban-Acree, Apelblat-Jouyban-Acree, and Ma models were utilized to correlate the experimental data. Results showed that the Jouyban-Acree model achieved the best correlation performance. Molecular dynamic simulation and radial distribution function analysis revealed the cooperation effect originating from solute-solvent and solvent–solvent interactions, which explained the dissolution behaviors of ETZ in various solvent mixtures. Calculations of dissolution thermodynamic properties, including enthalpy, Gibbs free energy, and entropy, revealed that the dissolution behavior of ETZ was an endothermic and entropy-driven process. This study provides insights into modulating ETZ crystallization and in understanding solid–liquid phase equilibrium behaviors in mixed solvent systems.

Solid–Liquid Phase Equilibria of NaCl–NH4Cl–MgCl2–H2O and Its Subsystems NaCl–NH4Cl–H2O and NaCl–MgCl2–H2O at T = 303.15 K

Solid–Liquid Phase Equilibria of NaCl–NH₄Cl–MgCl₂–H₂O and Its Subsystems NaCl–NH₄Cl–H₂O and NaCl–MgCl₂–H₂O at <i>T</i> = 303.15 K

Dissolution behavior and preferential solvation of diacerein in mixtures of (ethyl acetate/acetonitrile + ethanol) at several temperatures

Because the chemical structure of diacerein is plane structure, the solubility of diacerein is poor, and most of the products crystallized by solvent contain solvate, so it is difficult to get a large amount of diacerein without solvate. The present work demonstrates cosolvent as a successful technique to improve the dissolution property of diacerein. The solid liquid equilibrium phase diagram of diacerein in mixtures of (ethyl acetate/acetonitrile + ethanol) within the temperature range from (273.15 to 313.15) K was studied and represented using Jouyban-Acree model. The solubility profile of diacerein in two mixtures increased at first and then decreased with the increasing mass fraction of ethyl acetate/acetonitrile. In (ethyl acetate + ethanol) and (acetonitrile + ethanol) mixtures, the minimum mole solubility was obtained in pure ethanol, 5.085 × 10−5, and the maximum data in (ethyl acetate + ethanol) mixtures was 2.568 × 10−4 at the composition of w(ethyl acetate) = 0.8 (mass fraction), and 1.727 × 10−4 for (acetonitrile + ethanol) systems at w(acetonitrile) = 0.6, respectively. Preferential solvation parameters (δx1,3) of diacerein in two mixtures were evaluated by using the inverse Kirkwood-Buff integrals method, and it was all negative in ethanol-rich mixtures but positive at the mole compositions of ethyl acetate from 0.37 to 0.61, and with the range from 0.53 to 0.61 for acetonitrile. However, it should be noted that the positive preferential solvation parameters in acetonitrile + ethanol mixtures are lower than 0.01, near 0.002, and thus, a consequence of uncertainties propagation in IKBI calculations must be taken into account here. Moreover, the corresponding relative average deviations (RAD) of solubility correlation are 4.96% and 5.74%, respectively. The values of ΔHsolo were from 22.68 to 36.45 kJ·mol−1. The analysis of apparent thermodynamic properties shows that the dissolution process in all investigated solvent mixtures is an endothermic and entropy driven process.

Solid–Liquid Phase Equilibrium in the Quaternary System KCl + KBO2 + K2SO4 + H2O at 298.15 K

Solid–Liquid Phase Equilibrium in the Quaternary System KCl + KBO2 + K2SO4 + H2O at 298.15 K

Measurement and modelling of ternary solid–liquid phase equilibrium of (DL-malic acid + maleic acid + water) from 283.15 K to 333.15 K

The solid–liquid phase equilibrium data of (DL-malic acid + maleic acid + water) in binary and ternary systems were measured by high performance liquid chromatography (HPLC) method at 283.15 K, 293.15 K, 303.15 K, 313.15 K, 323.15 K and 333.15 K under atmospheric pressure, and then six isothermal ternary phase diagrams were established. Each isothermal ternary phase diagram included one co-saturated point (invariant), two saturated boundary curves, and three crystallization regions (DL-malic acid, maleic acid, and mixture of both). For extending the application of measured solid–liquid phase equilibrium data, the Wilson model and NRTL model were used for correlation and prediction, and the relative average deviation (RAD) and root-mean-square deviation (RMSD) were applied to assess the calculation precision. The maximum values of RAD and RMSD were 2.61 × 10−2 and 1.87 × 10−3 with Wilson model, 3.31 × 10−2 and 1.86 × 10−3 with NRTL model, respectively, which demonstrated that the calculated data were close to the experimental data, and accurate theoretical data under other experimental conditions were able to acquire through the two models in DL-malic acid + maleic acid + water system. The study provided reliable and accurate data for separating the mixture of DL-malic acid and maleic acid in water.

Physicochemical Characterization and Simulation of the Solid-Liquid Equilibrium Phase Diagram of Terpene-Based Eutectic Solvent Systems.

The characterization of terpene-based eutectic solvent systems is performed to describe their solid–liquid phase transitions. Physical properties are measured experimentally and compared to computed correlations for deep eutectic solvents (DES) and the percentage relative error er for the density, surface tension, and refractive index is obtained. The thermodynamic parameters, including the degradation, glass transition and crystallization temperatures, are measured using DSC and TGA. Based on these data, the solid–liquid equilibrium phase diagrams are calculated for the ideal case and predictions are made using the semi-predictive UNIFAC and the predictive COSMO RS models, the latter with two different parametrization levels. For each system, the ideal, experimental, and predicted eutectic points are obtained. The deviation from ideality is observed experimentally and using the thermodynamic models for Thymol:Borneol and Thymol:Camphor. In contrast, a negative deviation is observed only experimentally for Menthol:Borneol and Menthol:Camphor. Moreover, the chemical interactions are analyzed using FTIR and 1H-NMR to study the intermolecular hydrogen bonding in the systems.

Understanding the solid-liquid phase equilibrium of 3,5-dimethoxybenzoic acid in thirteen pure solvents by thermodynamic analysis and molecular simulation

The solubility of 3,5-dimethoxybenzoic acid in 13 pure solvents range from 283.15 K to 323.15 K was investigated by the experiments and molecular simulations. Interestingly, its solubility in ethanol shows a particularity that is larger than that in n-butanol, which may be different from the expectation. This phenomenon was analyzed by molecular electrostatic potential surface (MEPs), Hirschfeld surface (HS), and radial distribution function (RDF) simulated by molecular dynamics (MD). The results indicate that the higher solubility of 3,5-dimethoxybenzoic acid in ethanol is due to the solute-solvent and solvent-solvent intermolecular hydrogen bonds. While in the investigation of the solubility in the esters, the relevant results of solvation free energy demonstrate that the solute-solvent interaction is dominant. The experimental data were further correlated with the van't Hoff model, λh model, the modified Apelblat equation and the NRTL model. All the overall ARD values are less than 4%. The modified Apelblat equation presents the best fitting effect. Furthermore, based on the NRTL model, the order of the obtained mixing Gibbs energy is consistent with the solubility order. Besides, its negative value indicates that the mixing process is spontaneous. The solubility of 3,5-dimethoxybenzoic acid in different solvents increases from 2-folds to 5-folds with the increasing temperature, which provides favorable conditions for the separation and purification of 3,5-dimethoxybenzoic acid in industrial production.

Uncovering the solid-liquid equilibrium behavior of 6-Chloronicotinic acid in eleven pure solvents by thermodynamic analysis and molecular dynamic simulation

The structure and properties of 6-Chloronicotinic acid (6-CNA) were investigated both in solid and solution phases. Hirshfeld surface analysis has been employed to analyze the intermolecular contacts with the crystal structure. The dipole moment of 6-CNA was calculated to judge the strength of polarity. The solid-liquid equilibrium behavior of 6-CNA in eleven pure solvents (methanol, 1-propanol, isopropyl alcohol, 2-butanol, isobutyl alcohol, methyl acetate, ethyl acetate, acetone, 2-butanone, acetonitrile and 1,4-dioxane) was determined at temperature from 283.15 to 323.15 K by gravimetric method. The modified Apelblat equation, van't Hoff equation, NRTL equation and λh equation were applied to mathematically describe the relationship between temperature and solubility and the ARD% was used to test the accuracy of the four equations. In addition, the mixing thermodynamic properties calculated based on the NRTL model shows that the mixing process is spontaneous and endothermic. Besides, multiple factors including solvent polarity, hydrogen bond donor propensity and hydrogen bond acceptor propensity were applied to analyze the solubility of 6-CNA in different solvents. In the last, molecular dynamic simulation including solvation free energy and radial distribution function (RDF) analysis have been furthermore employed to analyze the solute-solvent interactions and the results show that solute-solvent interaction plays important role in solid-liquid phase equilibrium.

Thermodynamic analysis and molecular simulation of solid–liquid phase equilibrium of isoprenaline hydrochloride in eleven pure solvents at saturation

In this research, the solubility of isoprenaline hydrochloride (IPN) in eleven neat solvents was investigated by using experimental and molecular dynamic (MD) simulation analysis approaches. The experimental solubility data of IPN in eleven neat solvents of methanol, 2-methoxyethanol, ethanol, 2-ethoxyethanol, n-propanol, 2-propoxyethanol, n-butanol, 2-butoxyethanol, N, N-dimethylformamide (DMF), N-N-Dimethylacetamide (DMAC) and 1-Methyl-2-pyrrolidinone (NMP) were determined by laser monitoring method at temperature range of (278.15 K–323.15 K) under atmospheric pressure. The solubility values were sensitive to temperature, namely, increased monotonously with increasing temperature. The order of IPN solubility at each temperature point in selected solvents is: DMAC > DMF > NMP > methanol > 2-methoxyethanol > ethanol > 2-ethoxyethanol > 2-propoxyethanol > n-propanol > 2-butoxyethanol > n-butanol. Then, the measurement solubility data was correlated by Two-Suffix Margules model, NRTL-SAC model, Yaws 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 IPN in all chosen solvents. And the main contribution of ΔdisGo comes from the positive enthalpy according the larger ζH than ζTS. 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 IPN in selected solvents.