Determination of solute descriptors by chromatographic methods

Poole, Colin F.; Atapattu, Sanka N.; Poole, Salwa K.; Bell, Andrea K.

doi:10.1016/j.aca.2009.04.038

Cited by 233 publications

(128 citation statements)

References 160 publications

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“…Our next effort will be to test this hypothesis. It should be difficult to conclude this study without quoting an important recent review on the "Determination of solute descriptors by chromatographic methods" by Poole et al [28], and regret, at this juncture, some lack of mutual understanding between the majority of the authors working in this topic and our group. That, among others, concerns the no using of MMA as an appropriate tool to process GLC superabundant data sets (with the exception of Ulrich [29]).…”

Section: General Commentsmentioning

confidence: 99%

“…That, among others, concerns the no using of MMA as an appropriate tool to process GLC superabundant data sets (with the exception of Ulrich [29]). One consequence is the supposed "impossibility to reflect independently the interactions associated with induced and stables dipoles" [28]. In fact and in spite of a questionable letter to the editor in 2006 [30] (short answer in [3]) and an abundant exchange of correspondence with Michael Abraham, it has been demonstrated since 2005 [1] that a strictly speaking polarity descriptor of solutes can be expressed on the solely basis of S, R and B, according to the acronyms and the data of Abraham and co-authors.…”

Section: General Commentsmentioning

confidence: 99%

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A Revisited Definition of the Three Solute Descriptors Related to the Van der Waals Forces in Solutions

Laffort¹

2016

OJPC

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It is currently admitted that the intermolecular forces implicated in Gas Liquid Chromatography (GLC) can be expressed as a product of parameters (or descriptors) of solutes and of parameters of solvents. The present study is limited to those of solutes, and among them the three ones are involved in the Van der Waals forces, whereas the two ones involved in the hydrogen bonding are left aside at this stage. These three studied parameters, which we call δ, ω and ε, respectively reflect the three types of Van der Waals forces: dispersion, orientation or polarity strictly speaking, and induction-polarizability. These parameters have been experimentally obtained in previous studies for 121 Volatile Organic Compounds (VOC) via an original Multiplicative Matrix Analysis (MMA) applied to a superabundant and accurate GLC data set. Then, also in previous studies, attempts have been made to predict these parameters via a Simplified Molecular Topology procedure (SMT). Because these last published results have been somewhat disappointing, a promising new strategy of prediction is developed and detailed in the present article.

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Section: General Commentsmentioning

confidence: 99%

Section: General Commentsmentioning

confidence: 99%

A Revisited Definition of the Three Solute Descriptors Related to the Van der Waals Forces in Solutions

Laffort¹

2016

OJPC

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“…For several of the comparisons the author likely utilized solute parameters/properties rather than solvent parameters/properties because the required information was not readily available. This was particularly true in the case of the Abraham model as solvent parameters (called process or solvent equation coefficients) had been determined for about 300 water/organic solvent, air/organic solvent, and totally organic solvents biphasic partitioning systems [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20]. Abraham model solvent equation coefficients were not available for solvents such as acetic acid, pyridine, propionitrile, diethyl phthalate, limonene, α-pinene, α-terpineol, glycerol and 1,3-propanediol.…”

Section: Introductionmentioning

confidence: 99%

Abraham model correlations for describing solute transfer into 2-butoxyethanol from both water and the gas phase at 298K

Sedov

Stolov

Hart

et al. 2015

Journal of Molecular Liquids

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Infinite dilution activity coefficients (γ∞) were measured at 298 K for 12 different aliphatic hydrocarbons (alkanes, cycloalkanes, alkenes), 11 different aromatic compounds (benzene, alkylbenzenes, halobenzenes, naphthalene), and 2-chloro-2-methylpropane dissolved in 2-butoxyethanol at 298 K using a headspace gas chromatographic method. As part of the experimental study solubilities of 19 crystalline nonelectrolyte solutes (2-hydroxybenzoic acid, acetylsalicylic acid, 3,5-dinitro-2-methylbenzoic acid, acenaphthene, trans-stilbene, xanthene, phenothiazine, 3,5-dinitrobenzoic acid, 3-chlorobenzoic acid, 2-methylbenzoic acid, 4-chloro-3-nitrobenzoic acid, 2-chloro-5-nitrobenzoic acid, benzoic acid, 4-aminobenzoic acid, benzil, thioxanthen-9-one, 3-nitrobenzoic acid, fluoranthene, and diphenyl sulfone) were determined in 2-butoxyethanol at 298 K using a static, spectrophotometric method. The experimental values 2 were converted to gas-to-2-butoxyethanol, water-to-2-butoxyethanol partition coefficients, and molar solubility ratios using standard thermodynamic relationships. Abraham model correlations for solute transfer into 2-butoxyethanol were derived from the calculated partition coefficients and solubility ratios. The derived Abraham model describes the observed partition coefficient and solubility data to within 0.14 log units (or less).

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“…[168][169][170][171][172]. If one is unable to locate sufficient experimental data for performing the fore-mentioned regression analysis, commercial software [173] is available for estimating the molecular solute descriptors from the structure of the compound.…”

Section: Data Sets and Solute Descriptorsmentioning

confidence: 99%

Enthalpy of solvation correlations for organic solutes and gases dissolved in 1-propanol and tetrahydrofuran

et al. 2011

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Data have been assembled from the published literature on the enthalpies of solvation for 103 organic vapors and gaseous solutes in 1-propanol and for 86 gaseous compounds in tetrahydrofuran. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies to within standard deviations of 2.35 kJ/mole and 2.10 kJ/mole for 1-propanol and tetrahydrofuran, respectively. The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data at 298 K, which in the case of 1-propanol span a range of 119 kJ/mole. Division of the experimental values into a training set and a test set shows that there is no bias in predictions, and that the predictive capability of the correlations is better than 3.5 kJ/mole.

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Determination of solute descriptors by chromatographic methods

Cited by 233 publications

References 160 publications

A Revisited Definition of the Three Solute Descriptors Related to the Van der Waals Forces in Solutions

A Revisited Definition of the Three Solute Descriptors Related to the Van der Waals Forces in Solutions

Abraham model correlations for describing solute transfer into 2-butoxyethanol from both water and the gas phase at 298K

Enthalpy of solvation correlations for organic solutes and gases dissolved in 1-propanol and tetrahydrofuran

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