Journal of Solution Chemistry

A solvent has many different types of impact on the environment. This article describes a method that combines several different types of impacts together into one environmental index so that similar solvents may be compared by their cumulative impact to the environment. The software tool PARIS III (Program for Assisting the Replacement of Industrial Solvents III) initially finds thousands of solvents mixtures with behaviors as close as possible to those of the original solvent entered. The overall environmental impacts of these solvent mixtures are estimated and assigned to environmental indexes...

No abstract text is available yet for this article.

This study applies the 'Flexible-Acceptor' variant of the General Solubility Equation, GSE( Φ,B ), to the prediction of the aqueous intrinsic solubility, log10 S 0 , of FDA recently-approved (2016-2020) 'small-molecule' new molecular entities (NMEs). The novel equation had been shown to predict the solubility of drugs beyond Lipinski's 'Rule of 5' chemical space (bRo5) to a precision nearly matching that of the Random Forest Regression (RFR) machine learning method. Since then, it was found that the GSE( Φ,B ) appears to work well not only for bRo5 NMEs, but also for Ro5 drugs...

The order of the salting-in or salting-out inducing ability of ions on the aqueous solubility of macromolecules in aqueous solutions is known as the Hofmeister series. Taking into account that ionic liquids (ILs) are constituted by ions, they can exert similar effects on the solubility of other ILs in aqueous media. In order to expand the knowledge on the salting-in/-out ability of ILs, experimental studies on the solubility of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonylimide) in water in presence of other IL/salts were conducted at 298...

Apparent molar volumes <mml:math xmlns:mml="https://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mo>(</mml:mo> <mml:msub> <mml:mi>ϕ</mml:mi> <mml:mi>V</mml:mi> </mml:msub> <mml:mo>)</mml:mo> </mml:mrow> </mml:math> of glycine/l-alanine in water and in aqueous citric acid (CA) solutions of varying concentrations, i.e. (0.05, 0.10, 0.20, 0.30, 0.40 and 0.50) mol·kg-1 were determined from density measurements at temperatures T  = (288...

Measurements of the surface tension of aqueous solutions of polysorbates (Tween 20, Tween 60 and Tween 80) at 293, 303 and 313 K were made. On the basis of the obtained results the Gibbs surface excess concentration of the Tweens at the water-air interface and critical micelle concentrations were determined. Knowing the Gibbs surface excess concentration and taking into account the difference between the limiting area occupied by water and Tween molecules at the water-air interface, the fraction occupied by Tween molecules was established...

Apparent molar volumes and apparent molar compressibilities for d-sorbitol in (0.05, 0.1, 0.2 and 0.3) mol·kg-1 aqueous solutions of l-alanine, l-cysteine and l-histidine and NaCl have been determined from measurements of solution density at T  = (288.15, 298.15, 308.15 and 318.15) K and sound velocity at T  = 298.15 K, as a function of the concentration of the sugar alcohol. The data were used to obtain the limiting apparent molar volumes, limiting apparent molar compressibilities and the corresponding transfer parameters...

The two organic ligands 6,6'-bis(5,5,8,8-tetramethyl-5,6,7,8-tetrahydrobenzo[1,2,4]triazin-3-yl)[2,2']bipyridine (CyMe <mml:math xmlns:mml="https://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mrow/> <mml:mn>4</mml:mn> </mml:msub> </mml:math> -BTBP) and tri-butyl phosphate (TBP) have previously been investigated in different diluents for use within recycling of used nuclear fuel through solvent extraction. The thermodynamic parameters, <mml:math xmlns:mml="https://www...

A series of concentrated aqueous solutions of ferric chloride with different chloride:iron(III) ratios has been studied by means of EXAFS to determine the structure around the iron(III) ion of the dominating species in such solutions. The dominating species in dilute acidic aqueous solution of ferric chloride, at less than 1 mmol·dm-3 , are the hydrated iron(III) and chloride ions, while in concentrated aqueous solution and in solutions with an excess of chloride ions, up to 1.0 mol·dm-3 , it is the trans -[FeCl2 (H2 O)4 ]+ complex...

The structures of the solvated zinc ion and the solvated zinc-iodide complexes in methanol solution have been determined by EXAFS. The zinc ion is six-coordinated in an octahedral fashion with a mean Zn-O bond distance of 2.071(4) Å. According to the stability constants of the zinc-iodide system in methanol solution the first complex, ZnI+ , is suppressed, which may indicate that a coordination change takes place at this step. On the other hand, the second complex, ZnI2 , predominates at excess of iodide...

We have set out an equation for partition of 87 neutral molecules from water to o -nitrophenyl octyl ether, NPOE, an equation for partition of the 87 neutral molecules and 21 ionic species from water to NPOE, and an equation for partition of 87 neutral molecules from the gas phase to NPOE. Comparison with equations for partition into other solvents shows that, as regards partition of neutral (nonelectrolyte) compounds, NPOE would be a good model for 1,2-dichloroethane and for nitrobenzene. In terms of partition of ions and ionic species, NPOE is quite similar to 1,2-dichloroethane and not far away from other aprotic solvents such as nitrobenzene...

The speciation of Ra2+ and Ba2+ with EDTA was investigated at 25 °C in aqueous alkaline NaCl media as a function of ionic strength (0.2-2.5 mol·L-1 ) in two pH regions where the EDTA4- and HEDTA3- species dominate. The stability constants for the formation of the [BaEDTA]2- and [RaEDTA]2- complexes were determined using an ion exchange method. Barium-133 and radium-226 were used as radiotracers and their concentrations in the aqueous phase were measured using liquid scintillation counting and gamma spectrometry, respectively...

The enthalpies of solution of the cyclic ethers 1,4-dioxane, 12-crown-4 and 18-crown-6 in mixtures of ethanol and water have been measured within the whole mole fraction range at T = 298.15 K. The enthalpy of solvation has been calculated. In pure ethanol and pure water, the solvation enthalpy of the investigated cyclic ethers depends linearity on the number of -CH2CH2- groups in the cyclic ether molecules. Based on the analysis of the preferential solvation model proposed by Waghorne, it can be concluded that the 1,4-dioxane, 15C5 and 18C6 molecules are preferentially solvated by water molecules in the range of low water content in these mixtures...

We have used equations for partition coefficients of compounds from water and the gas phase to various solvents to obtain descriptors for pentane-2,4-dione and 21 of its derivatives. These descriptors can then be used to estimate further partition coefficients into a wide variety of solvents. The descriptors also yield information about the properties of pentane-2,4-dione and its derivatives. Pentane-2,4-dione and its alkyl derivatives are quite polar, with substantial hydrogen bond basicity but with no hydrogen bond acidity...

A model assuming that the formation of dimers determines the acoustic properties of liquid mixtures, in the inert solvent cyclohexane, was applied to describe the observed dependences of sound speed on composition. The dimerization constants were estimated. The results allow one to propose that the solutes tend to form associates larger than dimers in concentrated solutions, while in dilute systems solute-solvent interactions play an important role.

Measurements of the surface tensions, densities and viscosities of aqueous solutions of Triton X-100 (TX-100) and rhamnolipid (RL) mixtures, at constant concentration of RL or TX-100, were carried out. The measured values of the surface tension were compared to those determined using different theoretical models and on the basis of the surface tension of aqueous solutions of individual surfactants. From the surface tension isotherms, the Gibbs surface excess concentration of TX-100 and RL, the composition of surface layer and the standard Gibbs free energy of adsorption at the water-air interface were determined...

The coordination chemistry of oxotitanium(IV) or titanyl(IV), TiO(2+), has been studied in solution by X-ray methods. The titanyl(IV) ion hydrolyzes easily in aqueous systems to solid titanium dioxide as long as it is not stabilized through complexation. In this study the structures of the hydrated bissulfatotitanyl(IV) complex and the dimethylsulfoxide (DMSO) solvated titanyl(IV) ions have been determined. In isolated monomeric titanyl complexes titanium(IV) binds strongly to a doubly bound oxo group at ca...

In this paper we demonstrate the application of pressure perturbation calorimetry (PPC) to the characterization of 2-propanol/water mixtures. PPC of different 2-propanol/water mixtures provides two useful measurements: (i) the change in heat (ΔQ); and (ii) the [Formula: see text] value. The results demonstrate that the ΔQ values of the mixtures deviate from that expected for a random mixture, with a maximum at ~20-25 mol% 2-propanol. This coincides with the concentration at which molecular dynamics (MD) simulations show a maximum deviation from random distribution, and also the point at which alcohol-alcohol hydrogen bonds become dominant over alcohol-water hydrogen bonds...

An experiment based on electrochemical reactions and pH monitoring was performed in which nickel ions were gradually formed by oxidation of a nickel metal electrode in a solution of boric acid. Based on the experimental results and aqueous speciation modeling, the evolution of pH showed the existence of significant nickel-boron complexation. A triborate nickel complex was postulated at high boric acid concentrations when polyborates are present, and the equilibrium constants were determined at 25, 50 and 70 °C...

The precise control of crystallization is a key issue in providing a high quality crystalline product. It has to be achieved by, among other means, a proper choice of the solution processing temperature, which is determined on the basis of the metastable zone width and type of solubility curve. In this article experimental data for potassium chloride solution density, as a function of temperature and its correlation in the range from under- to supersaturation, are reported for solution concentrations between 24...