Free energy of solvation of solutes and their partition coefficients in methanol-water binary mixtures

Torrens, Francisco

doi:10.1007/bf02490328

Cited by 21 publications

(17 citation statements)

References 29 publications

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“…5,6 Such mixed solutions are also useful in separation science, [7][8][9] as extraction solvents and in liquid chromatography. In liquid chromatography, hydrophilic and hydrophobic organic solvent mixtures are used as carrier solutions in normal phase chromatography, while water and hydrophilic organic solvent mixtures are used in reverse-phase chromatography.…”

Section: Introductionmentioning

confidence: 99%

Tube Radial Distribution Phenomenon of Ternary Mixed Solvents in a Microspace under Laminar Flow Conditions

et al. 2011

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When ternary mixed solutions of water-hydrophilic/hydrophobic organic solvents are fed into a microspace under laminar flow conditions, the solvent molecules are radially distributed in the microspace. The specific fluidic behavior of the solvents is termed "tube radial distribution phenomenon" (TRDP). In this study, water-acetonitrile-ethyl acetate mixed solutions (3:8:4 volume ratio) containing fluorescent dyes, perylene (0.1 mM) and Eosin Y (1 mM), were fed into fused-silica capillary tubes (75 μm i.d.) for investigating the TRDP with a fluorescence microscope-CCD camera under various analytical conditions. The pressure at the observation point for the fluorescence on the tube was changed by altering the flow rates, capillary total lengths, and capillary effective lengths. The obtained fluorescence images showed that the TRDP in the capillary tube created the inner and outer phases, i.e., the organic solvent-rich major inner and the water-rich minor outer phases in this case, providing the kinetic liquid-liquid interface. The formation of the inner and outer phases in the capillary tube was observed at flow rates of 0.5 -2.0 μL min -1 under the present analytical conditions. We also discuss the specific formation locations of the major and minor solvents.

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Section: Introductionmentioning

confidence: 99%

Tube Radial Distribution Phenomenon of Ternary Mixed Solvents in a Microspace under Laminar Flow Conditions

et al. 2011

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“…The intersecting volume V°, between the solvation sphere and the van der Waals spheres of the remaining atoms, is calculated. SCAP manages up to four parameters for a given solvent: (1) n: maximum number of solvent molecules allowed for filling the solvation sphere; (2) ∆g o : variation of Gibbs free energy associated with the extraction of one solvent molecule out of the solvation sphere [37,38]; (3) R v : radius of the solvation sphere; and (4) V f : free volume available for a solvent molecule in the solvation sphere [39][40][41][42][43][44][45][46]. In the solvation sphere, part of the volume excludes the solvent molecules.…”

Section: Methodsmentioning

confidence: 99%

“…In fact, all the three fullerenes will remain in the organic solvent, as one would expect. SCAP has allowed calculating other organic solvent/water partition coefficients [40][41][42][43][44][45] for cyclohehexane (ch) and chloroform (cf). LogP ch and log P cf show the same trend and log P o .…”

Section: Solvation Descriptorsmentioning

confidence: 99%

Characterizing Cavities in Model Inclusion Fullerenes: A Comparative Study

Torrens

2001

IJMS

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Abstract:The fullerene-82 cavity is selected as a model system in order to test several methods for characterizing inclusion molecules. The methods are based on different technical foundations such as a square and triangular tessellation of the molecular surface, spherical tessellation of the molecular surface, numerical integration of the atomic volumes and surfaces, triangular tessellation of the molecular surface, and cubic lattice approach to the molecular volume. Accurate measures of the molecular volume and surface area have been performed with the pseudorandom Monte Carlo (MCVS) and uniform Monte Carlo (UMCVS) methods. These calculations serve as a reference for the rest of the methods. The SURMO2 method does not recognize the cavity and may not be convenient for intercalation compounds. The programs that detect the cavities never exceed 1% deviation relative to the reference value for molecular volume and 5% for surface area. The GEPOL algorithm, alone or combined with TOPO, shows results in good agreement with those of the UMCVS reference. The uniform random number generator provides the fastest convergence for UMCVS and a correct estimate of the standard deviations. The effect of the internal cavity on the solvent-accessible surfaces has been calculated. Fullerene-82 is compared with fullerene-60 and -70.

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“…In earlier publications, SCAP was applied for partition coefficients of porphyrins, phthalocyanines, benzobisthiazoles, fullerenes, acetanilides, local anesthetics [27], lysozyme [28], barbiturates, hydrocarbons [29], polystyrene [30], Fe-S proteins [31], C-nanotubes [32] and D-glucopyranoses [33]. Bioplastic evolution was applied to phenylalcohols, 4-alkylanilines [34], valence-isoelectronic series of aromatics [35], phenylurea herbicides [36,37], pesticides [38,39], methylxanthines and cotinine [40,41].…”

Section: Introductionmentioning

confidence: 99%

QSRP Prediction of Retention Times of Chlorogenic Acids in Coffee by Bioplastic Evolution

Torrens¹,

Castellano²

2017

Quantitative Structure-Activity Relationship

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Caffeoyl-, feruloyl-and dicaffeoylquinic (chlorogenic) acids in infusions from green and medium roasted coffee beans were identified and quantified by reverse phase liquid chromatography. The chromatographic retention times of chlorogenic acids in coffee are modeled by structure-property relationships. Bioplastic evolution is a view in evolution that conjugates the result of acquired features, and relationships that come out between the principles of evolutionary indeterminacy, morphological determination, and natural selection. Here, it is used to invent the coordination index, which is utilized to typify chlorogenic acids chromatographic retention times. The factors utilized to compute the co-ordination index are the standard molar formation enthalpy, molecular bare, and hydrophobic solvent-accessible surface areas, as well as fractal dimensions. The morphological and coordination indices provide strong correlations. Effect of different types of features is analyzed: thermodynamic, geometric, fractal, etc. Properties are molar formation enthalpy, bare molecular surface area, etc., in linear correlation models. Formation enthalpy, etc. distinguish chlorogenic acids molecular structures.

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Free energy of solvation of solutes and their partition coefficients in methanol-water binary mixtures

Cited by 21 publications

References 29 publications

Tube Radial Distribution Phenomenon of Ternary Mixed Solvents in a Microspace under Laminar Flow Conditions

Tube Radial Distribution Phenomenon of Ternary Mixed Solvents in a Microspace under Laminar Flow Conditions

Characterizing Cavities in Model Inclusion Fullerenes: A Comparative Study

QSRP Prediction of Retention Times of Chlorogenic Acids in Coffee by Bioplastic Evolution

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