Pure Liquids: Data

Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity–Basity Scale Revisited

“… a The reported entries are the source reference for the model parameters, the number N S of solvent molecules in the cubic computational box, the corresponding box-edge length L , the experimental static relative dielectric permittivity ϵ S , the corresponding calculated value ϵ S ′ for the model, the effective quadrupole-moment trace γ̅ S ′ of the model (see Supporting Information section S.II for the calculation details and Supporting Information Tables S.1 and S.2 for the corresponding exclusion potentials ξ S ′ ), the density ρ S ′ (related to N S and L via eq ), the reference site selected for the model (multiple equivalent atoms for TOL and BZN), and the radii R rdf for the ions Na + and Na – (first peak in the radial distribution function between the ion and reference site of the solvent). b Abbreviations as introduced in section (see also Table for IUPAC names): spherical anisotropically charged solvent model (SAM), nonspherical isotropically charged solvent model (NIM), water (H2O), dimethylsulfoxide (DMS), dimethylacetamide (DAMD), methanol (MET), ethanol (ETL), acetone (PPN), isopropanol (2PL), pyridine (PYRI), acetic acid (ACA), ethylacetate (EAE), butanamine (BAN), chloroform (CHL), diethylether (DEE), toluene (TOL), benzene (BZN), and carbontetrachloride (CCL). c The values are reported in Table . d The central (SAM) or unscaled (NIM) particle is chosen as the reference site. e The values are reported in Table . f Reference . g From method I (Supporting Information Table S.2). h From method III (Supporting Information Table S.2). i From method IV (tentative estimate only; Supporting Information Table S.2). j Reference . k Calculated from N S and L using eq , where M S is the molar mass of the solvent (Supporting Information Table S.2). l Reference . m Corresponds to the global maximum (height 1.6) of the radial distribution function (the first peak is at about 0.28 nm with height 0.4). n No simulations were performed (because all partial charges are zero). …”

“… a The solvents are referred to by their common names, IUPAC names, and an abbreviation (only for the solvents considered in the simulations). The static relative dielectric permittivities ϵ S from ref at 1 bar and 298.2 K (293.2 K for lutidine, isooctane, and dibutylether) are also indicated. The relative acities ( A ) and basities ( B ) are taken from Swain et al (see Table III therein; the values implicitly pertain to ambient conditions of pressure and temperature).…”

Surface Tension and Interfacial Tension of Binary Organic Liquid Mixtures

“…The selection of suitable solvents for a liquid−liquid extraction in petrochemical processing depends to a large extent on both liquid−liquid solubility and interfacial tension. Surface tensions have been measured for a long time, and collections of experimental data for pure liquids and some binary liquid mixtures exist. − A critical review reveals that systematic investigations of liquid−liquid interfaces are rather rare, especially in a wide temperature and concentration range. High quality experimental data of surface and interfacial tensions form the basis for a successful modeling and for theoretical calculations of interfacial properties. − Therefore, further precision measurements are badly needed.…”

Surface Tension of Liquid Organic Acids: An Artificial Neural Network Model

“…It contains selected values for 99 acids belonging to the aliphatic, carboxylic, and polyfunctional families according to the classification made by DIPPR [ 27 ]. In particular, the main data sources used for that data set were the DIPPR database [ 27 ], DETHERM database [ 42 ], and three books by Wohlfarth and Wohlfarth [ 43 , 44 , 45 ]. New data were added from literature papers, and finally, for every liquid, the available data were checked before selection.…”