Prediction of vapor pressures of solid organic compounds with a group-contribution method

Coutsikos, Philippos; Voutsas, Epaminondas; Magoulas, Kostis; Tassios, Dimitrios P.

doi:10.1016/s0378-3812(03)00029-3

Cited by 40 publications

(23 citation statements)

References 30 publications

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“…Several group contribution methods have been published for the estimation of vapor pressures without requiring knowledge about the critical point [12,13]. Many more can be constructed by combining estimation methods, for example for the normal boiling temperature, virial coefficient and liquid density, the heat of vaporization, and the difference in heat capacity of the two phases.…”

Section: General Behavior and Available Methodsmentioning

confidence: 99%

Estimation of pure component properties

Nannoolal

Rarey

Ramjugernath

2008

Fluid Phase Equilibria

272

161

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Section: General Behavior and Available Methodsmentioning

confidence: 99%

Estimation of pure component properties

Nannoolal

Rarey

Ramjugernath

2008

Fluid Phase Equilibria

272

161

View full text Add to dashboard Cite

“…(15) (P vp ) r is the reduced vapor pressure of the pure solid that, in this case, it is assumed to be the solid reduced sublimation pressure, and considering that the solid can be treated has a subcooled liquid. Another and recent method to predict the vapor pressure of organic solids, proposed by Coutsikos et al [17], was also employed for the estimation of Irgacure ® 2959's sublimation pressure. This procedure, which combines a group contribution method and the concept of a hypothetical liquid, is described by the following equation:…”

Section: Estimation Of Solid Propertiesmentioning

confidence: 99%

“…In Eq. (17), the constants A to E are functions of three fundamental parameters (V W , s, E 0 ) which reflect the size and shape, flexibility and intermolecular forces of the molecules, respectively [17,18]. V W is the van der Waals hard-core volume, E 0 is the enthalpy of vaporization of the hypothetical liquid at T = 0 K, and s is the number of equivalent oscillators per molecule.…”

Section: Estimation Of Solid Propertiesmentioning

confidence: 99%

Solubility of Irgacure® 2959 photoinitiator in supercritical carbon dioxide: Experimental determination and correlation

Coimbra

Fernandes

Ferreira

et al. 2008

The Journal of Supercritical Fluids

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CIBA photoinitiator Irgacure® 2959 is a highly efficient radical photoinitiator for UV curing systems. Furthermore, and due to its proven low cellular toxicity, this photoinitiator can also be employed in the photopolymerization of polymers and copolymers intended for biomedical and tissue engineering applications, not only in conventional pharmaceutically accepted liquid solvents, but also in supercritical CO 2 (scCO 2 ). In this work we report the experimental measurement and correlation of the solubility of Irgacure ® 2959 in scCO 2 . Results were obtained using a static analytical method, at 308.2, 318.2 and 328.2 K, and in a pressure range from 10.0 up to 26.0 MPa. Experimental data were correlated with three density-based models (Chrastil, Bartle and Méndez-Santiago-Teja models) and with an equation-of-state (EOS) model: the Peng-Robinson cubic equation of state (PR-EOS) together with the conventional van der Waals mixing and combining rules. Several different sets of solid properties, estimated by different methods available in literature, were used in EOS correlations. The importance of the estimation methods used for the determination of solid properties (namely sublimation pressure) was discussed in terms of correlation results quality.To the best of our knowledge, these are the first experimental scCO 2 solubility results for this class of initiators and the obtained solubility results indicate the feasibility of using this photoinitiator in free radical polymerization reactions carried out in scCO 2 like, for example, dispersion and precipitation polymerizations, or in the development of interpenetrating polymer networks (IPN's).

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“…Yinghua et al [3] have used a similar model for estimating the liquid viscosity of organic compounds at any temperature. Coutsikos et al [4] have created a method for estimating the vapor pressure of solid organic compounds.…”

Section: Introductionmentioning

confidence: 99%

New Group-Contribution Method for Predicting Temperature-Dependent Properties of Pure Organic Compounds

et al. 2005

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A new method for predicting temperature-dependent properties of organic compounds is presented. It is a combination of a group-contribution method with the novel non-random hydrogen-bonding (NRHB) equation-of-state theory. First-order and second-order groups are used to predict the three characteristic scaling constants of the NRHB model. With these scaling constants, one is able to estimate/predict temperature-dependent properties of pure organic compounds such as vapor pressure, liquid density, heat of vaporization and more, in a wide range of temperatures. The influence parameter, κ, which is needed for the estimation of surface tension at any given temperature, is also predicted by the same group-contribution method.

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Prediction of vapor pressures of solid organic compounds with a group-contribution method

Cited by 40 publications

References 30 publications

Estimation of pure component properties

Estimation of pure component properties

Solubility of Irgacure® 2959 photoinitiator in supercritical carbon dioxide: Experimental determination and correlation

New Group-Contribution Method for Predicting Temperature-Dependent Properties of Pure Organic Compounds

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