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The solubility of C60 Fullerene has been correlated with Hansen solubility parameters (HSP) in a database of 89 organic solvents. The parameters δD, δP, and δH for C60 were determined as 19.7, 2.9, and 2.7, respectively, with units MPa1/2. These parameters are indicative of an essentially nonpolar solid, and have been used to identify 55 additional predicted good solvents for C60. Under the assumption that polymers with similar HSP to C60 itself will show enhanced compatibility with C60, 30 polymers that have the highest predicted solubility affinity for C60 have been selected from a HSP database of polymeric materials. There is a tendency for those polymers with greatest affinity for C60 to have the same types of functional groups as the better solvents. These include aromatic rings and atoms significantly larger than carbon, such as chlorine and sulfur. [Copyright &y& Elsevier]

The solubility of some cobalt(II) chloride and bromide complexes of pyridine bases was determined in 10 inert organic solvents. The measured solubilities were analyzed using two different solvent parameters, i.e., Hildebrand's solubility parameter and Richard's ET(30). These contributions to solubility are interpreted in terms of the asymmetric structure of the probe metal complex. [ABSTRACT FROM AUTHOR]

As none of the pharmacopoeial dissolution methods are suitable to evaluate the release rate of artemether and dihydroartemisinin from tablets, a ‘two-phase partition-dissolution’ method, based on the one of [J. Pharm. Sci. 85 (1996) 1060] was developed. It consists of an organic solvent in the upper part and the aqueous phase, in which the dissolution test was executed. The main requirements for the selection of the solvent are: the density should be lower than 1; the analyte should dissolve in the organic part as much as required for ‘sink’ conditions; if possible, the cut off should be near 200 nm, which allows direct HPLC measurement at 215 nm. The most suitable solvent for artemether is isooctane in a ratio of 100/150 ml aqueous phase. Samples could be analysed without further treatment. For dihydroartemisinin, chlorobutane was selected in a ratio 150/150 ml water. In the latter method, the solvent disturbed in the HPLC analysis and therefore samples were evaporated and then reconstituted in methanol. Repeatability of the test was satisfactory and discrimination ability tests on Artenam® tablet batches and self-made dihydroartemisinin tablets, respectively, showed good results, confirmed via calculation of the similarity factor f2 (value <50). Dissolution determination of Cotecxin® tablets was proven not to be conform as immediate-release tablet. [Copyright &y& Elsevier]

A synthetic method was used for measuring the solubility of griseofulvin in acetone–CO2 and ethanol–CO2 mixtures. In this method, CO2 is added gradually to a liquid solution previously introduced in a sapphire cell of variable volume. Resulting mixtures may have compositions richer in organic solvents than in CO2, close to compositions found in the batch anti-solvent process. Measurements with the griseofulvin–CO2–acetone system were made at 312.15 K at 60 and 100 bar, and at 326.15 K and 100 bar. Concerning the griseofulvin–CO2–ethanol system, investigations were carried out at 100 bar at temperatures of 312.15 and 326.15 K. The solubility of griseofulvin in acetone decreases at all investigated conditions when the CO2 is added. In this case, CO2 is acting as an anti-solvent. In contrast to this, griseofulvin solubility in ethanol–CO2 mixtures is higher than the solubility in either pure solvents within a certain range of CO2 molar fractions. In this case, CO2 is acting as a co-solvent and promotes the solubility of griseofulvin. [Copyright &y& Elsevier]

Naproxen was studied by classical thermoanalytical methods, namely sublimation calorimetry, solution calorimetry and the solubility method. Temperature dependence of a saturated vapor pressure was obtained and the sublimation enthalpy, ΔHsub0, and entropy, ΔSsub0, and their relative fraction of the total process were calculated. These parameters yielded for naproxen were compared to the respective data of other naphthalene derivatives. The crystal lattice energy of naproxen was calculated by two force fields (Gavezzotti et al. and Mayo et al.) and compared to the experimental data. Contributions of different motifs of the naproxen molecule to the total packing energy were analyzed. The Gibbs energy of solvation as well as enthalpic and entropic terms thereof in aliphatic alcohols have been studied for naproxen, and compared to model substances and other non-steroid anti-inflammatory drugs (benzoic acid, diflunisal and flurbiprofen). The major driving force of the solvation process is the enthalpy. The respective contributions of the specific and the non-specific solvation interactions in terms of absolute and relative values have been investigated. [Copyright &y& Elsevier]

The solubilities of taurine (2-aminoethanesulfonic acid (H2NCH2CH2SO3H)) and sodium sulfate in a series of room temperature ionic liquids were examined, and a novel and greener separation method combined with chlorinated dialkylimidazolium ionic liquid as leaching reagent and organic solvent as precipitating reagent was developed. Using such process, selective separation of taurine from solid mixture containing large amount of sodium sulfate could be realized with 67–98.5% of single separation yield. The recycling of ionic liquid and organic solvent used in this separation process is possible. [Copyright &y& Elsevier]

In an effort to help with the development of effective dip vat management and waste disposal strategies this study determined how solution properties such as pH, buffer composition, ionic strength, temperature, solubility in organic solvents and the addition of commonly used solubilizing agents influenced the hydrolysis of amitraz. Amitraz degrade by means of hydrolysis described by a pseudo-first order rate process and a type ABCD pH rate profile. Hydrolysis increased with temperature and was fastest at low pH, slowest at neutral to slightly alkaline pH, and slightly increased above pH 10. However, buffer concentration and ionic strength influenced the hydrolysis rate and had to be accounted for before constructing a pH rate profile. Hydrolysis seems to depend on the dielectric constant of solvent mixtures and was fastest in water, slower in propylene glycol and ethanol solutions, and slowest in DMSO mixtures. In surfactant solutions, anionic micelles enhanced and cationic micelles retarded the hydrolysis rate. The magnitude of micellar effects decreased with increasing concentrations of the surfactants. The increased solubility and faster hydrolysis of amitraz in the sodium lauryl sulfate solutions showed that anionic surfactants potentially could be used for cleaning up amitraz spills, because it both solubilized the drug and catalyzed hydrolysis. [ABSTRACT FROM AUTHOR]

Experimental solubilities are reported for benzilic acid dissolved in ethanol, 1-propanol, 1-butanol, 1-pentanol, 1-hexanol, 1-heptanol, 2-propanol, 2-butanol, 2-methyl-1-propanol, diethyl ether and methyl tert -butyl ether at 298.15 K. Results of these measurements reveal that the observed solubilities in the nine alcohol solvents fall within a fairly narrow mole fraction range of each other. Benzilic acid is also very soluble in the two ether solvents studied. [ABSTRACT FROM AUTHOR]

The Abraham general solvation model is used to correlate the solubility behavior of 3-methylbenzoic acid and 4-chlorobenzoic acid in alcohol and ether solvents. The mathematical correlations take the form of

Three independent methods (sublimation, solubility and solution calorimetry) were used to study the dissolution and solvation processes of diflunisal (DIF) and flurbiprofen (FBP). Thermodynamic functions for the sublimation of DIF and FBP were obtained. Concentrations of saturated solutions and standard solution enthalpies of DIF and FBP in aliphatic alcohols and individual organic solvents were measured. Correlation analysis between: (a) the thermodynamic functions for a substance in various solvents, and (b) the same functions for different compounds was carried out. The investigated substances can be arranged with increasing Gibbs energy of solvation as follows: benzoic acid

Commercially available polyether block amides (PEBAs) are important hydrophobic membrane polymers for the separation of organics from water. Therefore, in this study the sorption properties are reported for 21 solvents (water, alcohols, alkanes, aromatics, chlorinated hydrocarbons and ethers) in PEBA membranes. The sorption isotherms have been determined at different temperatures for solvent vapor activities up to 0.98. For all solvents it was found that the sorption is independent of temperature in the range between 30 and 80 °C. Two theoretical models have been tested to describe the experimental sorption isotherms. It was found that the Flory–Huggins theory gives only a qualitative description of the sorption isotherms, whereas the UNIQUAC model is able to describe the experimental data very well, i.e. nearly quantitatively. [Copyright &y& Elsevier]

Examines the harmful side effects on indigenous soil microorganisms of two organic solvents. Biodegradation of specific compounds with hydrophobic properties; Introduction of contaminants to natural soils; Effects of contamination protocols.

Cyclopolymerization of dipropargyl ether was carried out in nitrogen atmosphere with different initiators (KSCN/KCl/KBr/KI) in dimethyl formamide. The rate of polymerization was determined for different conditions and used for comparing the efficiency of the initiators. KSCN and KI were found to be effective initiators for cyclopolymerization. The resulting polymer exhibits good solubility in common organic solvents and exhibited solvatochromic behaviour. The results from 1H NMR, FT-IR and UV-Visible spectra of poly(dipropargyl ether), PDPE supported the idea that the resulting polymer possesses polyene structure having cyclic recurring units in the polymer backbone. Conductivity, thermogravimetric analysis and electroactivity of the polymer were also studied. The results from UV-Visible, FTIR spectroscopy and conductivity measurements clearly revealed the doped nature of PDPE. [ABSTRACT FROM AUTHOR]

The Abraham general solvation model is used to predict the saturation solubility of crystalline nonelectrolyte solutes in organic solvents. The derived equations take the form of log (C[sub S] /C[sub W] ) = c + rR[sub 2] + sπ[sub 2] [sup H] + aΣα[sub 2] [sup H] + bΣβ[sub 2] [sup H] + vV[sub x] and log (C[sub S] /C[sub G] ) = c + rR[sub 2] + sπ[sub 2] [sup H] + aΣα[sub 2] [sup H] + bΣβ[sub 2] [sup H] + l log L[sup (16)] where C[sub S] and C[sub W] refer to the solute solubility in the organic solvent and water, respectively, C[sub G] is a gas-phase concentration, R[sub 2] is the solute's excess molar refraction, V[sub x] is McGowan volume of the solute, Σα[sub 2] [sup H] and Σβ[sub 2] [sup H] are measures of the solute's hydrogen-bond acidity and hydrogen-bond basicity, π[sub 2] [sup H] denotes the solute's dipolarity and (or) polarizability descriptor, and log L[sup (16)] is the solute's gas-phase dimensionless Ostwald partition coefficient into hexadecane at 298 K. The remaining symbols in the above expressions are known equation coefficients, which have been determined previously for a large number of gas–solvent and water–solvent systems. Computations show that the Abraham general solvation model predicts the observed solubility behavior of anthracene, phenanthrene, and hexachlorobenzene to within an average absolute deviation of about ±35%.Key words: solubility predictions, organic solvents, nonelectrolyte solutes, partition coefficients.On a utilisé le modèle général de solvatation d'Abraham pour faire des prédictions relatives à la solubilité de saturation de solutés cristallins non-électrolytes, dans des solvants organiques. Les équations dérivées sont de la forme log (C[sub S] /C[sub W] ) = c + rR[sub 2] + sπ[sub 2] [sup H] + aΣα[sub 2] [sup H] + bΣβ[sub 2] [sup H] + vV[sub X] et log (C[sub S] /C[sub G] ) = c + rR[sub 2] + sπ[sub 2] [sup H] + aΣα[sub 2] [sup H] + bΣβ[sub 2] [sup H] + l log L[sup (16)] dans lesquelles C[sub S] et C[sub W] se réfèrent respectivement à la solubilité du soluté dans le solvant organique et dans l'eau, C[sub G] est une concentration en phase gazeuse, R[sub 2] est la réfraction molaire en excès du soluté, V[sub X] est le volume de McGowan du soluté, Σα[sub 2] [sup H] et Σβ[sub 2] [sup H] sont respectivement des mesures de l'acidité et de la basicité de la liaison hydrogène du soluté, π[sub 2] [sup H] correspond à un descripteur du caractère dipolaire et de la polarisabilité du soluté et log L[sup (16)] est le coefficient de partition d'Oswald, sans dimension, du soluté en phase gazeuse, dans l'hexadécane, à 298 K. Les autres symboles de ces expressions sont des coefficients d'équation connus qui ont été déterminés antérieurement pour un grand nombre de systèmes gaz–solvant et eau–solvant. Les calculs montrent que le modèle général de solvatation d'Abraham permet de prédire le comportement de solubilité observé pour l'anthracène, le phénanthrène e l'hexachlorobenzène dans les limites d'une déviation moyenne absolue d'environ ±35%. Mots clés : prédictions de solubilité, solvants organiques, solutés non-électrolytes, coefficients de partition. [Traduit par la Rédaction] [ABSTRACT FROM AUTHOR]

Reports on the synthesis and physical characterization of a series of metallocene substituted porphyrazines of the form H[sub 2][pzA;B[sub 3])] and trans-H[sub 2][pz(A[sub 2];B[sub 2]). Dithiolene chelate functionality used to bind redox-active molybdocene and paramagnetic vanadocene units; Dithiolene vanadocene functionality designed to impact solubility in organic solvents.

A novel monomer, (trans)-7-[4-N,N-(di-β-hydroxyethyl) amino-benzene]-ethenyl-3,5- dinitrothiophene (HBDT), and the corresponding prepolymer, polyurethane were synthesized and characterized. The details of synthesis of the monomer and its further polymerization were presented. The prepolymer and polyurethane exhibited good thermal stability and good solubility in common organic solvents. The d33 coefficient of the poled films was determined to be 40.3 pm/V. [ABSTRACT FROM AUTHOR]

• Dehydration of arylboronic acid. • Acid-boroxine equilibrium in solutions. • NMR, Raman, DSC, TGA and PXRD characterization of the system. • Solubility of boronic acids and its cyclic esters in organic solvents. Solubilities of 3-(trifluoromethyl)phenylboronic acid, its pinacol ester and azaester in organic solvents have been determined experimentally by a dynamic method. The disappearance of turbidity was determined by measuring light intensity using a luminance probe. The title acid easily dehydrates with the formation of a considerable amount of the corresponding boroxine. The dehydration proceeds both in the solid state as well as in solutions. The process was investigated using various techniques (NMR, Raman, differential scanning calorimetry, thermogravimetric analysis and powder X-ray diffraction). The possibilities of using above methods to describe the acid-boroxine equilibria was assessed. The title acid displays high solubility in 3-pentanone, moderate in chloroform and very low in methylcyclohexane. Its pinacol ester and azaester derivatives show better solubility than the parent acid in all tested solvents. For pinacol ester, differences between particular solvents are small, while for azaester they are significant. In this case the highest solubility is observed in chloroform and the lowest in methylcyclohexane. The solubilities of pinacol ester and azaester have been correlated by some G E-models. [ABSTRACT FROM AUTHOR]

• Solubility of MeSAB in useful solvents. • Correlation of solubility in all solvents with four thermodynamic models. • Calculation of thermodynamic properties for MeSAB dissolution process. The solubility and solution thermodynamics of methyl 2-sulfamoylbenzoate (MeSAB) in different solvents are essential for the design, optimization and control of its solution crystallization process. In this study, the solubility of MeSAB in sixteen mono solvents including methanol, ethanol, n -propanol, isopropanol, n -butanol, isobutanol, n -pentanol, isopentanol, 2-butanone, acetone, ethyl acetate, 2-pentanone, acetonitrile, methyl acetate, ethyl formate and cyclopentanone was obtained through a gravimetric method within the temperature range from 272.15 to 324.15 K under ambient pressure. The highest and lowest solubility of MeSAB was observed in ketones and alcohols, respectively. At fixed temperatures, the solubility data rank as cyclopentanone > acetone > 2-butanone > acetonitrile > 2-pentanone ≈ methyl acetate > ethyl acetate > ethyl formate > methanol > ethanol > n-propanol > isopropanol > n-butanol > n-pentanol > isopentanol ≈ isobutanol. The experimental solubility can be well correlated using the Apelblat equation, λh equation, non-random two-liquid (NRTL) model and the Wilson model. The obtained maximum relative average deviation (RAD) and root-mean-square deviation (RMSD) were 6.74 × 10−3 and 5.61 × 10−4 respectively. Besides, the dissolution enthalpy, entropy, and Gibbs free energy were calculated on the basis of thermodynamic relations and the Wilson model, which revealed that the dissolution of MeSAB was a spontaneous and endothermic process. [ABSTRACT FROM AUTHOR]

• The solubility of DMZ was measured in twelve pure solvents. • The thermodynamic models were employed to correlate the solubility data of DMZ. • The mixing thermodynamic properties were calculated based on the NRTL equation. • Molecular simulations were used to explain the dissolution behavior of DMZ. The molecular structure properties of Dimetridazole (DMZ) were investigated both in the solid and liquid phases. Molecular electrostatic potential surface and Hirshfeld surface analysis were respectively used to investigate the overall charge distribution and the intermolecular interaction of DMZ. In addition, the solubility of DMZ in twelve mono organic solvents, including methanol, ethanol, 1-propanol, 2-propanol, 2-butanol, 1-pentanol, acetone, 2-butanone, cyclohexanone, ethyl acetate, propyl acetate and isopropyl acetate, was investigated using the gravimetric method at temperature ranging from 283.15 K to 323.15 K under atmospheric pressure. The solubility of DMZ in all solvents were monotonously rising with increasing temperature as expected. Furthermore, the Apelblat equation, λh equation, van't Hoff equation and NRTL model were selected to check and correlate the experimental solubility data, respectively, in which the Apelblat equation showed the best fitting performance. Besides, the solvent properties including polarity, hydrogen bond and solubility parameter (cohesive energy density) were performed to analyze the solid-liquid equilibrium behavior of DMZ. Meanwhile, the standard thermodynamic properties of mixing (Δ mix G , Δ mix H and Δ mix S) were calculated, and the results indicated that the mixing process of DMZ in different solvents is spontaneous, endothermic and entropy-driving. To further confirm this conclusion, the molecular simulations involving solvation free energy and radial distribution function analysis were employed to successfully analyze the interactions between solute-solvent and solvent-solvent. [ABSTRACT FROM AUTHOR]

Recently, the demand for the recovery of valuable solutes from organic solvents/water mixtures has increased in various fields. Furthermore, due to the abundance of heat-sensitive valuable solutes, the demand for non-heated concentration technologies has increased. In this study, the direct contact membrane distillation (DCMD) using hydrophobic polyvinylidene difluoride (PVDF) hollow fiber membranes was investigated to confirm the possibility of recovering valuable solutes from organic solvents/water mixtures as a non-heated process. The DCMD with 1000 ppm NaCl aqueous solution achieved 0.8 kg/m2·h of vapor flux and >99.9% of NaCl retention, even at feed and coolant temperatures of 25 and 10 °C, respectively. Furthermore, when DCMD was conducted under various conditions, including feed temperatures of 25, 35 and 45 °C, and organic solvent concentration of 15, 30 and 50 wt%, using ethanol/water and acetonitrile/water mixtures containing 1000 ppm NaCl. A surfactant was also used as a valuable solute, in addition to NaCl. As a result, it was found that the total vapor flux increased with increasing temperature and concentration of organic solvents, as the partial vapor pressure of the organic solvents increased. Additionally, no solute leaked under any condition, even when the surfactant was used as a valuable solute. [ABSTRACT FROM AUTHOR]

N, N′ -Disuccinimidyl Carbonate (DSC) is a common reagent for the functionalization of polysaccharides for affinity chromatography. Difficulty in the removal of excess DSC after the functionalization reaction promoted the studies of its solubilities in organic solvents. Surprisingly, DSC has low solubility in several common organic solvents such as dichloromethane, ethyl acetate, tetrahydrofuran, and isopropanol. It is slightly soluble in acetone and acetonitrile, soluble in dimethylformamide, and very soluble in dimethyl sulfoxide. Solvent effect on DSC's use in the functionalization of the Sepharose-6-fastflow resin from GE Healthcare was also studied. While dimethyl sulfoxide did not improve the functionalization reaction, it proved to be an effective solvent removing excess DSC after the functionalization reaction. [Display omitted] • N, N′ -Disuccinimidyl Carbonate has low solubility in several organic solvents. • N, N′ -Disuccinimidyl Carbonate is slightly soluble in acetone and acetonitrile. • N, N′ -Disuccinimidyl Carbonate is soluble in dimethylformamide and Dimethyl sulfoxide. • Dimethyl sulfoxide is effective in removing N, N′ -Disuccinimidyl Carbonate in functionalization of polysaccharide. [ABSTRACT FROM AUTHOR]

• Coefficients for van't Hoff equation yield mole fraction solubilities that exceed unity. • Coefficients for Modified Apelblat model yield mole fraction solubilities that exceed unity. • Published apparent thermodynamic properties of dissolution are miscalculated. A polemic is given regarding the published curve-fit equation coefficients for both the van't Hoff and Modified Apelblat equations, as well as for the published apparent thermodynamic properties of dissolution of rifampicin in several neat permeation enhancers and in several neat organic solvents. [ABSTRACT FROM AUTHOR]

[Display omitted] • Solubility data of clozapine in eighteen pure organic solvents were determined. • Different thermodynamic models were used to correlate solubility data. • Solubility increase with the increasing of temperature. • Dissolution properties of clozapine were calculated based on the Wilson model. The solid-liquid equilibrium solubility of clozapine in eighteen organic solvents (i.e. , methanol, ethanol, n -propanol, i -propanol, n -butanol, i -butanol, s -butanol, n -pentanol, i -pentanol, acetone, 2-butanone, acetonitrile, N , N -dimethylformamide, tetrahydrofuran, chloroform, ethyl formate, methyl acetate, and ethyl acetate) was determined using a gravimetric method over a temperature ranging from 278.15 K to 323.15 K at atmospheric pressure. The modified Apelblat equation, λh equation, NRTL equation, and Wilson equation were selected to correlate the solubility data. The fitting degree of thermodynamic models was evaluated by the relative average deviation, and root mean root mean square deviation. Dissolution properties, including enthalpy, entropy, and Gibbs energy changes of clozapine were evaluated by the Wilson model. The solubility data, thermodynamic parameters and dissolution properties for clozapine will be of crucial guiding value for the optimization of the industrial crystallization process. [ABSTRACT FROM AUTHOR]

A comprehensive review of refractive index mixing rules of binary solutions is presented. All published mixing rules, with the exception of the Wiener mixing rule, can be reformulated into expressions with a linear dependence in either mole- or volume-fractions. Comparison of the predictive performance of both types of linear mixture models show that mixture models which are linear in volume fractions fail to represent real data trends. Mixture refractive index data reveal that both positive and negative deviations from linear behaviour in this property with volume fraction can occur, explaining the inability of linear models in volume fraction to be generally applicable. Improved data fits are possible with the modified Eykman and the power mean mixing rules, provided that in both cases the adjustable constant can be tuned for each binary system of interest. Only the Lorentz-Lorenz molar refraction mixing rule that is linear in mole fraction provides excellent data fits for all the systems investigated, allowing for prediction of composition of solutions from combined density and refractive index measurements. The aforementioned conclusions are derived from extensive experimental data of binary systems consisting of n -alkanes (C12 to C32) and different organic solvents, ultimately providing a tool to determine liquid composition from refractive index measurements. [Display omitted] • Most refractive index mixture models are linear in either mole- or volume fraction • Models linear in volume fraction fail to predict mixture composition data accurately • Excellent predictions with Lorentz-Lorenz molar refraction model linear in mole fraction • Real binary mixtures considered behave ideally with respect to molar refraction [ABSTRACT FROM AUTHOR]

Organic solvent nanofiltration (OSN) is still a niche technology in the chemical industry due to time and money consuming process development, as organic solvents cause complex interactions between membrane, solvent, and solute. These interactions are not fully identified, and a fundamental understanding of mass transfer through OSN membranes is not established so far. Accordingly, mathematical models in OSN lack a general predictive capability. To overcome this problem, we aim to extend the current knowledge by a comprehensive experimental investigation of two polyimide membranes in combination with 17 solutes with molecular weights of 114–339 g/mol covering the range from nonpolar to polar, and five solvents with various properties. The results indicate solvent-dependent rejection phenomena that may be explained by a difference in the impact of solute properties on the rejection in dependency of the solvent. Based on these findings, three solvent-dependent solute sensitivity regions are derived similarly to previous results for PDMS membranes. The investigation of membrane–solvent interactions revealed an impact of the spatial distance in the 3D space of the total Hansen solubility parameter between solvent and membrane with a specific impact on membrane–solute sensitivity. These new findings contribute to a better understanding of transport phenomena and can serve as a new basis for predicting the separation performance in OSN. • Solvent-dependent solute sensitivity regions were identified. • Depending on the specific sensitivity region, different transport phenomena occur. • Solute properties determine solute transport when membrane-solvent affinity is low. [ABSTRACT FROM AUTHOR]

The applications of electrolyte thermodynamic models to non-aqueous systems is of great value to reduce experimental effort and gain inside into molecular interactions. A large-scale application is for example the design of advanced battery electrolytes. For non-aqueous electrolyte systems, the Born term was found to be important, as it accounts for the transfer of ions from water into non-aqueous medium. In part one of this study [Bülow et al., Fluid Phase Equilibria 2021, 112967] the Born term was combined with a concentration-dependent dielectric constant within the ePC-SAFT framework (electrolyte Perturbed-Chain Statistical Associating Fluid Theory). In the present work, the Bjerrum treatment for ion pairing was included in the Debye-Hückel framework within ePC-SAFT. The approach was validated by experimental data for the dissociation of salts in organic solvents derived from conductivity measurements. Further, solubility was modeled of alkali halides in organic solvents and in ionic liquids. Modeling solubility required access to the solubility product K S P , which does not depend on the solvent. The approach within this work was to first determine K S P using experimental solubility data in water and the respective ePC-SAFT predicted activity coefficients prior to predict activity coefficients in non-aqueous medium, finally yielding solubility. The so-determined solubility values were found to be in reasonable agreement with the experimental data without fitting model parameters to any data of the non-aqueous solutions. The solubility product requires the solid form of the precipitating salt to be equal for all solvents; as alkali salts precipitate from aqueous solutions as hydrates, the method cannot be applied. Therefore, a methodology is presented to extrapolate the high-temperature K S P of anhydrates to lower temperature. Using the so-extrapolated K S P allowed predicting solubility of non-solvates in other solvents. [ABSTRACT FROM AUTHOR]

Errors are found in the listed thermodynamics-related characteristics reported by Zheng and colleagues. The authors' determined thermodynamics-related characteristics of Table 5 were discovered to be inconsistent, and do not abide by the thermodynamics-related association that ∆G = ∆H - T∆S. • Errors identified within existing thermodynamics-related mixing data. • Existing data exhibit no internal consistency. • Existing data do not abide by ∆ G = ∆ H − T ∆ S. [ABSTRACT FROM AUTHOR]

[Display omitted] • Study the solubility of minocycline hydrochloride in different solvents. • The solute–solvent interactions were analyzed by solvent properties. • The result of correlated by different thermodynamic models. • Some of apparent thermodynamic properties for the dissolution process were also evaluated. The dissolution process of α-minocycline hydrochloride in different solvent within the temperature range from 273.15 K to 313.15 K was studied by using "isothermal saturation method" under atmospheric pressure. It is found that the minocycline hydrochloride is insoluble in ethyl acetate and acetonitrile compared with alcohols. The maximum "mole fraction solubility" of minocycline hydrochloride in methanol is 2.88 × 10−3 at 313.15 K and followed by ethanol is 1.90 × 10−3 at 313.15 K, n-propanol is 1.23 × 10−3 at 313.15 K, isopropanol is 2.10 × 10−4 at 313.15 K, acetonitrile is 7.78 × 10−5 at 313.15 K and ethyl acetate is 2.63 × 10−5 at 313.15 K. The higher solubility of minocycline hydrochloride in alcohols could be due to their ability to form hydrogen bonds with solute molecule compared with ethyl acetate and acetonitrile. However, in mixtures of ethyl acetate (1- w) + methanol (w), the solubility values increased firstly, and then decreased with the mass fraction (w) of methanol, the maximum data is 6.07 × 10−3 at w = 0.60 at 313.15 K, an increase about 230 fold. In dissolution process of a solute in pure or mixed, solute - solvent interactions are more significant among other interactions and should be considered in any interpretation of the solubility behaviour. In order to obtain a rough evaluation of the solute - solvent intermolecular interactions, the solvatochromic parameters of pure and mixed solvents were discussed. Moreover, the experimental solubility are correlated by the modified Apelblat equation and Jouyban-Acree's model, and the values of relative average deviation (RAD) are all less than 0.76% in pure organic solvents, and no more than 6.80% in mixtures. Besides, the results of apparent thermodynamic analysis indicates that the dissolution is an endothermic and entropy driven process. The solubility data and thermodynamic properties would be useful in the process of purification, recrystallization and dosage form design in pharmaceutical industries. [ABSTRACT FROM AUTHOR]

Three fused-ring small-molecule electron acceptors, IDTC16-IC, IDTC16-Th, and IDTC16-4F, were designed and synthesized by introducing indacenodithiophene (IDT) as the electron-donating core and 2-(3-oxo-2,3-dihydro-1 H -inden-1-ylidene)malononitrile (IC), fluorinated IC, and a thiophene-based unit as the electron-withdrawing end group. Here, instead of the commonly used n-hexyl or n-hexylphenyl side chains, n-hexadecyl peripheral substituents were employed at the IDT core to study the influence of alkyl groups on photovoltaic performance of the nonfullerene acceptors. The introduction of flexible n-hexadecyl group endowed the three acceptors with excellent solubility in common organic solvents. All the three acceptors presented strong absorption ranging from 450 nm to 720 nm in solution with high molar extinction coefficients. As a result, the as-cast organic solar cells (OSCs) based on IDTC16-IC and the wide bandgap polymer donor PM6 exhibited a power conversion efficiency (PCE) of 5.12%. The OSCs based on PM6:IDTC16-Th and PM6:IDTC16-4F showed much better photovoltaic performance with PCEs of 8.76% and 8.55%, respectively. The PCE values were improved to 5.89%, 9.09%, and 9.42% for the PM6:IDTC16-IC, PM6:IDTC16-Th, and PM6:IDTC16-4F OSCs, respectively, with the addition of the solvent additive 1,8-diiodooctane. These findings demonstrate that the combination of alkyl chains at the fused rings and fluorination or aromatic structure change of the terminal groups leads to greatly enhanced photovoltaic performance of nonfullerene acceptors through improving the photophysical, molecular orbital, and film morphological properties. [Display omitted] • Three fused-ring small-molecule electron acceptors are developed. • The utilization of n-hexadecyl peripheral substituents at the IDT core improves the morphology properties. • High PCEs of 9.09% and 9.42% are realized in organic solar cells based on IDTC16-Th and IDTC16-4F, respectively. [ABSTRACT FROM AUTHOR]

In this work, we determined the solubility of imazapyr in twelve mono organic solvents by gravimetric method over the temperature ranging from 283.15 K to 323.15 K at atmospheric pressure, and the results show that the equilibrium solubility is positively correlated with temperature in all solvents. Meanwhile, Hirshfeld surface analysis and molecular electrostatic potential surface were severally employed to probe into the intermolecular interactions and the overall charge distribution of imazapyr, the estimated results indicate that H···H and O···H contacts obviously predominate among all contact interactions and imazapyr has great hydrogen bonding donor and acceptor capacities. Besides, we investigated the effects of physicochemical properties of solvents on dissolution behaviors and found that solvent polarity plays a decisive role in the solubility of imazapyr in most cases. Molecular dynamic (MD) simulations were further applied to interpret the solute-solvent interactions behind different solubility behaviors of imazapyr. Additionally, the experimental solubility values were well correlated by the modified Apelblat equation, λh equation as well as NRTL model, respectively. And all of the ARD% values are less than 3%, indicating that the three thermodynamic models all achieve the perfect fitting performance. Finally, the mixing thermodynamic properties including ∆ mix G 0, ∆ mix H 0, and ∆ mix S 0 were calculated based on the NRTL model. The results suggest that the mixing process is spontaneous, exothermic and entropy driven as well. The solubility of imazapyr is positively correlated with temperature. Molecular Hirshfeld surface analysis indicates that the H···H and O┄H contacts prominently dominate among all contact interactions and MEPs analysis suggests that imazapyr holds great hydrogen bonding donor/acceptor capacities, indicating that strong hydrogen bonding interactions can be formed between imazapyr and polar solvents. RDF analysis further reveals that hydrogen bonding interactions is the decisive factor for the highest solubility of imazapyr in methanol. [Display omitted] • Solubility of imazapyr was measured by gravimetric method in twelve pure organic solvents. • Molecular dynamic simulations were used to probe into the interaction of solute-solvent. • Three thermodynamic models were provided to correlate the solubility of imazapyr. [ABSTRACT FROM AUTHOR]

The solubility of pyrazinamide in twelve pure solvents was measured from 288.15k to 328.15k.The experimental data were correlated by the modified Apelblat model, λh equation, Wilson model and NRTL model, and the modified Apelblat model gave the best satisfactory fitting results. These solubility data of pyrazinamide presented in this paper can provide the basis for the optimization of its crystallization and the preparation of its cocrystals. • Solubility of pyrazinamide in twelve pure solvents was measured. • Solubility was correlated by four thermodynamic models. • The solubility is in line with the trend of temperature. • The solubility data are the basic for the preparation of pyrazinamide cocrystals. [ABSTRACT FROM AUTHOR]

• Study the solubility of chloroquine diphosphate (form II) in different solvents. • The solute-solvent interactions were analyzed by solvent properties. • The result of correlated by different thermodynamic models. • Some of apparent thermodynamic properties for the dissolution process were also evaluated. Due to the currently commercial process for production of chloroquine diphosphate with certain disadvantages, there is need to select relevant solvents and to design an optimized production process. The dissolution process of chloroquine diphosphate (form II) in different solvents within the temperature range from 273.15 K to 313.15 K is studied by using the isothermal equilibrium method. Most information in pure solvents is in DMF (3.781 × 10−5 in mole fraction) at 313.15 K, followed by ethanol (2.426 × 10−5), n-propanol (1.153 × 10−5) and isopropanol (8.20 × 10−6). In mixtures of isopropanol (1- w) + DMF (w), the solubility values increase monotonically with the increasing mass fraction (w) of DMF. However, in the system of ethanol (1- w) + DMF (w), solubility increases first, and then decreases with the composition as DMF increases. The maximum value is (4.466 × 10−5) at w = 0.40 at 313.15 K, an increase about 2 fold. The solubility process depends on the chemical properties of solvent such as the hydrogen bond acidity (α), hydrogen bond basicity (β), dipolarity/polarizability (π *) and the Hildebrand solubility parameter (δ 2 H), which are discussed. Moreover, the solubility results are evaluated by the modified Apelblat equation and Jouyban-Acree model, and the values of relative average deviation (RAD) are all less than 1.11% in pure organic solvents, and no more than 4.03% in two mixtures. Besides, the calculation of apparent thermodynamic analysis indicates that the dissolution is an endothermic, spontaneous and entropy driven process. [ABSTRACT FROM AUTHOR]

The study aimed to investigate quantitative solubility of rifampicin (RIF) coupled with a computational validation in various permeation enhancers such as surfactants [Span 80, Transcutol HP (THP), and triacetin], lipids [limonene, isopropyl myristate (IPM), and eugenol], and organic solvents [ethanol, 2-butanol, isopropyl alcohol (IPA), and ethyl acetate (EA)]. Several experimental and computational strategies estimated the solubility of RIF at T = 298.2 to 318.2 K and p = 0.1 MPa. The estimated experimental solubility data were validated using vanʼt Hoff and Apelblat models. The software HSPiP was used to identify the best permeation enhancer for RIF. The mole fractional solubilities of RIF in permeation enhancers were calculated and found to be in the order: limonene (9.6 × 10−2) > IPM (5.3 × 10−2) > THP (1.8 × 10−2) > EA (1.3 × 10−2) > IPA (1.7 × 10−3) > Span 80 (9.9 × 10−4) > triacetin (8.8 × 10−4) > eugenol (5.9 × 10−4) > ethanol (5.3 × 10−4) = 2-butanol (5.3 × 10−4) at T = 318.2 K. Similar patterns for the solubility were obtained at the other temperatures explored (T = 298.2, 303.2, 308.2, and 313.2 K). The solubility parameters were observed to be closest to those for RIF for limonene, IPM, and THP, suggesting RIF will have good solubility in these permeation enhancers. Moreover, an apparent thermodynamic analysis estimated various thermodynamic parameters for dissolution and suggested that the dissolution of RIF in permeation enhancers is endothermic and driven by entropy. The activity coefficients confirmed that there were significant solute–solvent interactions between RIF and limonene, RIF and IPM, and RIF and THP. Thus, limonene, IPM, and THP may be the best solvents with the maximum RIF solubility and miscibility for transdermal or oral administration. • Poorly soluble rifampicin requires high oral dose resulting in toxicity. • The solvents improved drug solubility (computational model and Hansen study). • Solubilized rifampicin may improve efficacy to control skin tuberculosis. [ABSTRACT FROM AUTHOR]

TH-As (asphaltene from typical Chinese vacuum residue provided by SINOPEC Tahe petrochemical company), QD-As (asphaltene from typical Middle Eastern vacuum residue provided by SINOPEC Qingdao refining & chemical company) and SL-As (asphaltene from typical Chinese vacuum residue provided by SINOPEC Qilu petrochemical company) were collected, and a simple and novel apparatus and a novel method were set for determining the solubility of asphaltene in organic solvents of toluene and heptane/pentane. The solubilities of TH-As and QD-As and SL-As in different volume ratios of toluene and heptane mixtures at 20 °C were measured, and the asphaltene solubility at the same volume ratios of toluene in mixtures follows the order QD-As>SL-As>TH-As. The structure differences determined by FTIR and FT-ICR MS could be the predominated factors for the solubility differences of TH-As and QD-As and SL-As in toluene and heptane/pentane mixtures. • Developing a novel apparatus for determining the solubility of asphaltene. • Setting a gravimetric solubility measurement method at a given temperature. • With the same toluene fraction the solubility follows the order QD-As>SL-As>TH-As. • H/C and heteroatom species work together to determine the solubility of asphaltene. [ABSTRACT FROM AUTHOR]

Deals with a study which reviewed the solubility control by stimuli-responsive polymers. Background to the study; Solubility control in water; Solubility control in organic solvents.

Various anomalies arising when the solubility parameter concept is applied to carrier dyeing are discussed in relation to the influence of both association and dispersion forces. The adsorption of disperse dyes by PET is considered in the same way to show that the optimum affinity occurs when the relative strengths of the dispersion and association forces involved in the cohesive energy of the dye match those of the polymer. Organic solvents do not affect the relationship. [ABSTRACT FROM AUTHOR]