Calculation of mixture equilibrium binary interaction parameters using closed cup flash point measurements

Noorollahy, M.; Moghadam, Abdolsamad Zarringhalam; Ghasrodashti, A. Ameri

doi:10.1016/j.cherd.2009.07.002

Cited by 24 publications

(11 citation statements)

References 11 publications

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“…The experimental data of density (ρ), viscosity (η), flash point ( T FP ), and refractive index ( n D ) of the pure liquids at T = 293.15 K and p = 0.1 MPa are compared with those from the references − in Table . The values of each property show satisfactory agreement.…”

Section: Results and Discussionmentioning

confidence: 99%

“… a Standard uncertainties u are u ( T ) = 0.01 K, u ( p ) = 0.00002 MPa. The combined expanded uncertainty is u c (ρ) = 0.00005 g·cm –3 , u c (η) = 0.005 mPa·s, u c ( T FP ) = 0.5 K, u c ( n D ) = 0.0006 (level of confidence = 0.95). b Reference . c Reference . d Reference . e Reference . f Reference . g Reference . h Reference . i Reference . j Reference . k Reference . l Reference . m Reference . n Reference . o Reference . …”

Section: Results and Discussionmentioning

confidence: 99%

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Excess Molar Volume along with Viscosity, Flash Point, and Refractive Index for Binary Mixtures of cis-Decalin or trans-Decalin with C₉ to C₁₁ n-Alkanes

Chi

Guo

et al. 2013

J. Chem. Eng. Data

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Density, viscosity, flash point and refractive index for binary mixtures of cis-decalin or trans-decalin with nonane, decane, and undecane have been determined at pressure p = 0.1 MPa and different temperatures ranging from (293.15 to 323.15) K. The calculated excess molar volumes give negative values over the whole composition range for these binary systems. With the increase of mole fraction of decalin, the values of viscosity and refractive index increase continuously. The viscosity deviation and refractive index deviation are calculated, showing negative from the corresponding linear additive values. A small additional amount of the component with lower flash point leads to marked changes of flash point values of these binary mixtures.

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Section: Results and Discussionmentioning

confidence: 99%

Section: Results and Discussionmentioning

confidence: 99%

Excess Molar Volume along with Viscosity, Flash Point, and Refractive Index for Binary Mixtures of cis-Decalin or trans-Decalin with C₉ to C₁₁ n-Alkanes

Chi

Guo

et al. 2013

J. Chem. Eng. Data

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“…A literature review reveals that Liaw et al's model is the most frequently used [19,[30][31][32][33][34]. In this paper, we intend to apply it to systematically investigate the flash-point of binary and ternary miscible mixtures either of flammable solvents or of aqueous−organic mixtures, some with new experimental data published here for the first time.…”

Section: Introductionmentioning

confidence: 99%

Prediction of miscible mixtures flash-point from UNIFAC group contribution methods

Liaw¹,

Gerbaud²,

Li³

2011

Fluid Phase Equilibria

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“…In this study, a large data set of 435 experimental data on binary mixtures was gathered from 13 references in the literature. − ,− These data are available in Table S1 in the Supporting Information. This data set represents, to our knowledge, the largest collection of flash points of mixtures.…”

Section: Methodsmentioning

confidence: 99%

Mixture Descriptors toward the Development of Quantitative Structure–Property Relationship Models for the Flash Points of Organic Mixtures

Gaudin

Rotureau

Fayet

2015

Ind. Eng. Chem. Res.

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Quantitative structure−property relationships (QSPRs) are increasingly used for the prediction of physicochemical properties of pure compounds, but only a few have been developed to predict the properties of mixtures. In this work, a series of existing and new formulas were proposed to derive mixture descriptors for the development of QSPR models for mixtures. These mixture descriptors were used to model the flash points of a series of 435 organic mixture compositions. Multilinear models were obtained using 12 different mathematical formulas, taking into account the linear or nonlinear dependence of the flash point on the concentration of each compound. The best model, issued from the newly proposed (x 1 d 1 + x 2 d 2 ) 2 formula, was a four-parameter model presenting good prediction capabilities (with a mean absolute error in prediction of 10.3°C) compared with existing predictive methods for both mixtures and pure compounds. ■ INTRODUCTIONQuantitative structure−property relationships (QSPRs) are predictive models that allow the prediction of macroscopic properties by correlation with descriptors of the molecular structures of chemicals. 1 These molecular descriptors belong to various categories: 1,2 constitutional, topological, geometrical, or quantum-chemical. Such methods have been largely used for biological activities in the fields of toxicology, 3 ecotoxicology, 4 and pharmaceutics 5,6 and are increasingly used for physicochemical properties. 7−9Various models have been developed for hazardous physicochemical properties 10−19 such as flammability, 10,11 thermal stability, 12−14 and explosibility. 15−19 To date, the QSPR approach has mostly been dedicated to pure compounds, and only a few recent works have been dedicated to mixtures. 20 Ajmani and co-workers proposed various models to predict the densities 21,22 and infinite-dilution activity coefficients 23 of binary mixtures. In these studies, the molecular descriptors for each pure compound were combined, e.g., by mole-weighted averaging, 24 to derive mixture descriptors. These mixture descriptors were then correlated to the property of the studied mixtures. Several studies have also been dedicated to azeotropic mixtures. 25−29 In particular, Oprisiu et al. 29 developed several QSPR models to predict the boiling points 25,28 of azeotropic binary mixtures on the basis of fragment descriptors.The flash point (FP) is the temperature at which the vapor above a flammable liquid ignites under the effect of a spark. 30 This property characterizes flammability hazards of liquids and is a key safety issue in the risk assessment of industrial processes and in various regulatory frameworks dedicated to chemicals (for use, storage, and transport). 31,32 The flash points of pure compounds have been studied in several works with the aim of developing predictive methods taking advantage of the large availability of data. 33,34 Among them, many are based on knowledge of other properties such as the boiling point. 24,35,36 The highest performance was obtained by Carroll ...

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Calculation of mixture equilibrium binary interaction parameters using closed cup flash point measurements

Cited by 24 publications

References 11 publications

Excess Molar Volume along with Viscosity, Flash Point, and Refractive Index for Binary Mixtures of cis-Decalin or trans-Decalin with C₉ to C₁₁ n-Alkanes

Excess Molar Volume along with Viscosity, Flash Point, and Refractive Index for Binary Mixtures of cis-Decalin or trans-Decalin with C₉ to C₁₁ n-Alkanes

Prediction of miscible mixtures flash-point from UNIFAC group contribution methods

Mixture Descriptors toward the Development of Quantitative Structure–Property Relationship Models for the Flash Points of Organic Mixtures

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Calculation of mixture equilibrium binary interaction parameters using closed cup flash point measurements

Cited by 24 publications

References 11 publications

Excess Molar Volume along with Viscosity, Flash Point, and Refractive Index for Binary Mixtures of cis-Decalin or trans-Decalin with C9 to C11 n-Alkanes

Excess Molar Volume along with Viscosity, Flash Point, and Refractive Index for Binary Mixtures of cis-Decalin or trans-Decalin with C9 to C11 n-Alkanes

Prediction of miscible mixtures flash-point from UNIFAC group contribution methods

Mixture Descriptors toward the Development of Quantitative Structure–Property Relationship Models for the Flash Points of Organic Mixtures

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Product

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Excess Molar Volume along with Viscosity, Flash Point, and Refractive Index for Binary Mixtures of cis-Decalin or trans-Decalin with C₉ to C₁₁ n-Alkanes

Excess Molar Volume along with Viscosity, Flash Point, and Refractive Index for Binary Mixtures of cis-Decalin or trans-Decalin with C₉ to C₁₁ n-Alkanes