Excess enthalpies, and vapor-liquid equilibrium and surface properties of the highly non-ideal associated mixtures formed by an alcohol and propanal (original) (raw)
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Physics and Chemistry of Liquids, 2018
From the measured work of Ching-Ta and Chein-Hsiun Tu, we have presented the theoretical results of Surface tension and excess volume for three binary systems: namely 2-Propanol+Benzyl alcohol(1), 2-Propanol+2-Phenylethnol(2) and Benzyl alcohol+2-Phenylethanol(3) at temperatures 298.15, 308.15 and 318.15 K and atmospheric pressure over the concentration range 0.05-0.95. Theoretical results were computed from Flory model, Ramaswamy and Anbananthan (RA) model and model devised by Glinski, and studied the mixing properties and interactions of these liquids. Deviations in the surface tension (Δσ) were evaluated and fitted to the Redlich-Kister polynomial equation to derive the binary coefficients and standard errors. Moreover, McAllister multibody interaction model based on Eyring's theory of absolute reaction rates has also been applied. For liquid mixtures, the free energy of activation is additive, based on the proportions of the different components of the mixture and interactions of like and unlike molecules. The behaviour of the liquids was studied and correlated with the molecular interactions from these liquid state models. Conclusively, these nonassociated and associated models were compared and tested for different systems showing that the McAllister multi-body interaction model yields good results as compared to associated models, while Flory model shows more deviations.
Fluid Phase Equilibria, 1997
Experiments have been carried out to determine densities and refractive indices of binary and ternary mixtures of water with normal alcohols (methanol and n-butanol) at 293.15 K. Also, vapor-liquid equilibrium data have been measured for binary systems of methanol-water and 2-propanol-water at atmospheric pressure, from which the excess Gibbs free energy was computed for both systems. The experimental vapor-liquid equilibrium (VLE) data have been compared with those predicted by the Wilson, NRTL and UNIQUAC equations. Agreement has been found to be very satisfactory.
Excess Heat Capacity Surfaces for Water-Alkanol Mixtures by the UNIQUAC Model
Hydroorganic mixtures are industrial solvents that can serve as media to solubilize either water in hydrocarbon or a hydrophobic substance in water. In many cases the solubilizing capability is obtained via a homogeneous complex aqueous mixtures containing a n alcohol. Since excess heat capacity, CF, is very sensitive to structural changes in mixtures, concentration and temperature dependence of CE have been calculated by using the UNIQUAC model for the mixtures methanol(l)-water(%, ethanol(l)-water(2), and l-propanol(l)-water(2). The temperature dependent parameters of the model estimated directly from CF data at more than one different isotherm are used in the calculations. The overall deviations between the calculated and experimental data points change in the range 6.52-10.15%, which indicates the satisfactory representation of CE data by the model for engineering calculations. The temperature range of experimental data for the mixtures is 288.15 and 308.15 K. Surfaces of reduced, apparent, and partial molar excess heat capacities are also derived. The concentration and temperature dependencies of these functions suggest the existence of transitions of microstructure in the water-rich region, qualitatively similar to micellization. The surface of these thermodynamic functions facilitates a better understanding of thermodynamic properties and association of alcohol-water mixtures over a whole or certain concentration and temperature range. Such thermodynamic surfaces may be represented satisfactorily by the UNIQUAC model at low pressures.
The Journal of Chemical Physics, 2016
Methanol-ethanol mixtures under ambient conditions of temperature and pressure are studied by computer simulations, with the aim to sort out how the ideality of this type of mixtures differs from that of a textbook example of an ideal mixture. This study reveals two types of ideality, one which is related to simple disorder, such as in benzene-cyclohexane mixtures, and another found in complex disorder mixtures of associated liquids. It underlines the importance of distinguishing between concentration fluctuations, which are shared by both types of systems, and the structural heterogeneity, which characterises the second class of disorder. Methanol-1propanol mixtures are equally studied and show a quasi-ideality with many respect comparable to that of the methanolethanol mixtures, hinting at the existence of a super-ideality in neat mono-ol binary mixtures, driven essentially by the strong hydrogen bonding and underlying hydroxyl group clustering.
Industrial & Engineering Chemistry Research, 2004
DISQUAC predictions on molar excess enthalpies, H E , are shown for a set of 67 ternary mixtures formed by one alcohol, one active compound (not self-associated), and one hydrocarbon; two alkanols and one hydrocarbon; two alkanols and one polar compound; or three alkanols. DISQUAC provides reliable predictions on H E (≈8%) for the ternary mixtures considered using binary interaction parameters only, i.e., neglecting ternary interactions. Differences between experimental results and theoretical calculations are of the same order for the ternary mixtures and for the constituent binaries. On the other hand, predictions are practically independent of the mixture compounds or of the number of contacts present in the solution. The poorer results are obtained for systems with a binary that shows strongly negative deviations from Raoult's law. A systematic comparison between DISQUAC results and those from the Dortmund UNIFAC model is presented. DISQUAC improves UNIFAC predictions, as well as those from ERAS for 1-alkanol + oxaalkane + alkane mixtures. More complex association models yield results that are similar to those from DISQUAC. Therefore, DISQUAC should be applied when the interaction parameters used are available. The interaction parameters used are valid for the description of the thermodynamic properties of binary mixtures (vapor-liquid, solid-liquid, and liquid-liquid equilibria, H E , and the molar excess heat capacity at constant pressure, C p E) as well as for predictions on vapor-liquid equilibria, H E , and C p E for ternary mixtures.
International Journal of Engineering Research and Technology (IJERT), 2012
https://www.ijert.org/excess-thermodynamic-properties-of-ternary-liquid-mixtures-of-some-aliphatic-alcohols-at-303.15-308.15-and-313.15-k https://www.ijert.org/research/excess-thermodynamic-properties-of-ternary-liquid-mixtures-of-some-aliphatic-alcohols-at-303.15-308.15-and-313.15-k-IJERTV1IS10279.pdf Ultrasonic velocity (U), density (ρ) and viscosity (η) for the ternary liquid mixtures of equimolar ethylene glycol and glycerol (EG+Gly), ethyl alcohol and glycerol (EA+Gly), ethyl alcohol and ethylene glycol (EA+EG) systems with EA, EG and Gly , respectively have been measured as a function of the composition at 303.15, 308.15 and 313.15 K.
AIP Advances, 2018
Thermodynamic, dynamical, and structural properties of ethanol are numerically studied using two ethanol models: TraPPE-UA and OPLS-AA. These properties are computed with temperatures ranging from 200K to 300K, with steps of 10K, and also with different mole fractions of ethanol at 300K. The TraPPE-UA and OPLS-AA models are mixed with two water models: SPCE and TIP4P. These models have been previously shown to be the best models of methanol among nine different models. In our previous paper on methanol-water mixtures, the OPLS-AA model showed superiority over the TraPPE-UA model in predicting most properties. In this study, we show that the TraPPE-UA has better predictions in all computed properties when compared to the experimental results, except for the total structure factor of mixing with respect to the second maximum.
Journal of Molecular Liquids, 2007
Vapor-liquid equilibrium data for polar solvent-hydrocarbon mixtures are relatively plentiful for paraffins and aromatics; they are somewhat less plentiful for olefins. However, almost no data a t all have been published for such mixtures wherein the hydrocarbon possesses a triple bond. This paper reports vapor-pressure measurements of binary mixtures of I-hexyne with acetone, acetonitrile, dimethyl carbonate, nitroethane and dimethyl formamide in the temperature range 0 to 70°C. The results are compared with those for polar solvent-hydrocarbon mixtures wherein the hydrocarbon is paraffinic, olefinic, or aromatic.
Thermodynamics of Ethanol + Water + 2-Propanol mixture at the range of temperature 288.15-323.15 K
International Journal of Thermodynamics, 2018
The packing properties of hydroxylic chemicals is very unusual, however these substances find extensive application in food and alcoholic beverage industry. When short alcohols are mixed with water, the entropy of the final system increases far less than we could expected for an ideal solution of ramdomly interacting molecules. Experimental works on thermodynamics helps to understand how hydrophobic headgroups of alcohol molecules in aqueous media cluster together. To this aim, the densities and ultrasonic velocity of the ternary mixtures ethanol + water + 2-propanol at 288.15-323.15 K and atmospheric pressure, have been measured over the whole concentration range, due to the importance of the 2-propanol among the flavor compounds contained into spirit beverages. The experimental data have been analyzed in terms of different theoretical models, an adequate agreement between the experimental and predicted values both in magnitude and sign being obtained, despite the high non-ideal tr...