Estimation of infinite dilution activity coefficients of organic compounds in water with neural classifiers

Giralt, Francesc; Espinosa, G.; Arenas, Àlex; Ferré-Giné, Joan; Amat, Lluı́s; Gironés, Xavier; Carbó‐Dorca, Ramon; Cohen, Yoram

doi:10.1002/aic.10116

Cited by 28 publications

(19 citation statements)

References 75 publications

(135 reference statements)

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“…The hydrocarbon content can be correlated with the molecular surface area [6], the different group contributions or fragment structure information [7]. These QSPRs can also involve self-organizing maps (SOMs) and fuzzy ARTMAP neural systems, as in the work of Giralt et al, developed to estimate infinite dilution activity coefficients of organics compounds in water [8].…”

Section: Introductionmentioning

confidence: 99%

Mutual solubilities of hydrocarbons and water with the CPA EoS

Oliveira

Coutinho

Queimada

2007

Fluid Phase Equilibria

145

103

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The knowledge of hydrocarbon/water phase equilibria is important in the design and operation of equipment for petroleum transport and refining and petrochemical plants. The presence of water in a hydrocarbon mixture can affect the product quality and damage the operation equipment due to corrosion and formation of gas hydrates. Tracing the concentration of hydrocarbons in aqueous media is also important for technical purposes like preventing oil spills and for ecological concerns such as predicting the fate of these organic pollutants in the environment.In spite of its huge interest there was no model able for a qualitative description of the mutual solubility of water and hydrocarbons for a broad range of systems in a wide range of thermodynamic conditions. In this work it is shown that an equation of state incorporating association known as the CPA EoS is able to produce an excellent description of the mutual solubilities of water and several aliphatic and aromatic hydrocarbons in a broad range of pressures and temperatures.

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Section: Introductionmentioning

confidence: 99%

Mutual solubilities of hydrocarbons and water with the CPA EoS

Oliveira

Coutinho

Queimada

2007

Fluid Phase Equilibria

145

103

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show abstract

“…Figure 3. Comparison between the infinite dilution activity coefficient values predicted using the COSMO-RS model and the experimental data of Giralt et al [17] The line represents the equality between predicted and experimental data. The labelled numbers denote the corresponding molecules in Table 3.…”

Section: Predicted Formation Properties Results At Infinite Dilution mentioning

confidence: 94%

“…To do so, one can either use experimental

γ_{i}^{\infty}

data (if there are available) or use a predictive model like COSMO‐RS. In the present study all

γ_{i}^{\infty, \exp}

values were taken from the work of Giralt et al and have been combined with the experimental

μ_{i}^{0, g a s}

values taken from the DIPPR database in order to determine experimental

μ_{i}^{0, \infty}

values. Likewise, the predicted

μ_{i}^{0, \infty}

have been calculated by combining the predicted

γ_{i}^{\infty, C R S}

values and the

μ_{i}^{0, g a s}

values predicted using the method introduced in the previous section.…”

Section: Methodsmentioning

confidence: 99%

Development of a thermodynamic model of aqueous solution suited for foods and biological media. Part B: Prediction of standard formation properties

et al. 2014

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In food and biological processes, aqueous complexes cover a wide diversity of species and the presence of several phases. The modelling of such processes must take into account these specificities, which require a generalization of the existing thermodynamic models of aqueous solutions. The chemical potential (the molar Gibbs free energy) of a given compound is an important variable to characterize the physical‐chemical properties at equilibrium. Its value depends on two parameters: the Gibbs free energy of formation and the activity coefficient. Both are linked to a chosen reference state. Then, the main thermodynamic modelling task consists in the prediction and/or the collection of formation properties data and in the development of a predictive model of activity coefficients. In this study, a method of prediction of the gas phase formation properties of several organic molecules of interest in foods and biological media using the same input data as those of the COSMO‐RS model (i.e., results of quantum DFT/COSMO calculations) is introduced. This kind of fully predictive approach allows the treatment of conformations. This is its main advantage compared to classical group contribution methods. For fifteen of the studied molecules, the Gibbs free energies of formation predicted at infinite dilution in water are also calculated and compared to experimental data.

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“…Alternatively, the quantitative structure-property relationship (QSPR) provides a promising method for the estimation of ∞ based on descriptors derived solely from the molecular structure to fit experimental data [14][15][16][17][18]. The QSPR is based on the assumption that the variation of the behavior of the compounds, as expressed by any measured physicochemical properties, can be correlated with numerical changes in structural features of all compounds, termed "molecular descriptors" [19][20][21][22][23].…”

Section: Introductionmentioning

confidence: 99%

QSPR analysis of infinite dilution activity coefficients of chlorinated organic compounds in water

Xu¹,

Zhang²,

Wang³

et al. 2010

Fluid Phase Equilibria

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Estimation of infinite dilution activity coefficients of organic compounds in water with neural classifiers

Abstract: A new approach is presented for the development of quantitative structure-property relations (QSPR) based on the extraction of relevant molecular features with self-organizing

Cited by 28 publications

References 75 publications

Mutual solubilities of hydrocarbons and water with the CPA EoS

Mutual solubilities of hydrocarbons and water with the CPA EoS

Development of a thermodynamic model of aqueous solution suited for foods and biological media. Part B: Prediction of standard formation properties

QSPR analysis of infinite dilution activity coefficients of chlorinated organic compounds in water

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