Vapor−Liquid Equilibrium of the Acetic Acid + Octane Binary System at 323.15 K and 343.15 K

Plesnar, Zofia; Fu, Yuan-Hao; Sandler, and Stanley I.; Orbey, Hasan

doi:10.1021/je9600414

Cited by 14 publications

(7 citation statements)

References 5 publications

(10 reference statements)

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“…The different panels correspond to different association schemes: PC-SAFT-1A (a), PC-SAFT-2B (b), and PC-SAFT-DBD (c). The points are the experimental data of Plesnar et al The prediction of an azeotropic behavior is expected for this mixture, even with k ij = 0, as the experimental vapor pressures of the pure components are rather close. All the three models predict positive azeotropes (dashed lines), but none of them is able to quantitatively predict either the maximal pressure or the composition with k ij = 0.…”

Section: Resultsmentioning

confidence: 79%

“…The pure component parameters for carboxylic acids are reported in Tables 1−3. The parameters for the n-alkanes (hexane, heptane and octane) are taken from Table 2 of 42 The prediction of an azeotropic behavior is expected for this mixture, even with k ij = 0, as the experimental vapor pressures of the pure components are rather close. All the three models predict positive azeotropes (dashed lines), but none of them is able to quantitatively predict either the maximal pressure or the composition with k ij = 0.…”

Section: Resultsmentioning

confidence: 99%

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Influence of Cyclic Dimer Formation on the Phase Behavior of Carboxylic Acids

Janeček

Paricaud

2012

J. Phys. Chem. B

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A new thermodynamic approach based on the Sear and Jackson association theory for doubly bonded dimers [Mol. Phys.1994, 82, 1033] is proposed to describe the thermodynamic properties of carboxylic acids. The new model is able to simultaneously represent the vapor pressures, saturated densities, and vaporization enthalpies of the shortest acids and is in a much better agreement with experimental data than other approaches that do no consider the formation of cyclic dimers. The new model is applied to mixtures of carboxylic acids with nonassociating compounds, and a very good description of the vapor-liquid equilibria in mixtures of alkanes + carboxylic acids is obtained.

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Section: Resultsmentioning

confidence: 79%

Section: Resultsmentioning

confidence: 99%

Influence of Cyclic Dimer Formation on the Phase Behavior of Carboxylic Acids

Janeček

Paricaud

2012

J. Phys. Chem. B

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“…In our data collection, an electronic database, i.e., EVLM92 has been referenced, which contains the citation of the experimental data from the year of 1888 until 2004. The Korean database93 and DECHEMA94 series as well as literature data70, 76, 95–139 were referenced.…”

Section: Resultsmentioning

confidence: 99%

Transferable intermolecular potentials for carboxylic acids and their phase behavior

Vahid

Elliott

2009

AIChE Journal

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in Wiley InterScience (www.interscience.wiley.com).Transferable step potentials are characterized for 39 carboxylic acids. The reference potential is treated with discontinuous molecular dynamics, including detailed molecular structure. Thermodynamic perturbation theory is used to interpret the simulation results and to provide an efficient basis for molecular modeling and characterization of the attractive forces. Four steps are used for representation of the attractive forces with only the first and last steps varied independently. The two middle steps are interpolated such that each site type is characterized by three parameters: the diameter, r, the depth of the inner well, e 1 , and the depth of the outer well, e 4 . The depths of the attractive wells are optimized to fit experimental vapor pressure and liquid density data. Generally, the vapor pressure is correlated to an overall 43% average absolute deviation (% AAD) and the liquid density to 5% AAD. The deviations tend to be largest for the higher molecular weight acids. These deviations are larger than the errors previously encountered in characterizing organic compounds, but carboxylic acids present exceptional challenges owing to their peculiar dimerization behavior. Simultaneous correlation of vapor pressure, vapor compressibility factor, and phase equilibria of water þ carboxylic acids place several constraints on the nature of the potential model, with the parameters of the present model representing a reasonable tradeoff. In other words, our model represents minimal deviations for vapor pressure, vapor compressibility factor, and phase equilibria of all acids simultaneously while varying the parameters r, e 1 , e 4 , e CC (dimerizing site bonding energy), e AD (acceptor-donor bonding energy), and K HB (hydrogen bonding volume) for the acid O¼ ¼ and OH site types. The present model is characterized by one acceptor and one dimerizing site on the carbonyl oxygen and one acceptor and one donor site on the hydroxyl oxygen. The acceptor and donor are capable of interacting with water while the dimerizing site is not. With this model, the saturated vapor compressibility factor of acids with seven or fewer carbons is near 0.5 while higher carbon ratios lead to a compressibility factor approaching 1.0. To compensate for the high vapor pressure deviations of the transferable potential model, a correction is introduced to customize the molecule-molecule self interaction energy. This adaptation results in deviations of 3.1% for vapor pressure of the pure acid database. To validate the behavior of the model for carboxylic acids in mixtures, 33 binary solutions were considered. Acids in this database ranged from formic to hexadecanoic. The average absolute deviation in bubble pressure for Additional Supporting Information may be found in the online version of this article.Correspondence concerning this article should be addressed to J. R. Elliott at dickelliott@uakron.edu aqueous acid systems is 4.4%, 10.5% for acid þ acid systems, and 4.7% for acid þ n-alkane s...

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Section: Resultsmentioning

confidence: 99%

Effect of different isocyanates on the properties of soy‐based polyurethanes

Javni¹,

Zhang²,

Petrovìć³

2003

J of Applied Polymer Sci

151

127

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New types of polyurethanes were prepared by reacting soybean oil-based polyol and different isocyanates. The polyurethanes can be used as foams, elastomers, coatings, adhesives, etc. Their properties strongly depend on crosslinking density and the structure of isocyanates. Aromatic triisocyanates impart the highest density, glass transition, modulus, and tensile strength, but have the lowest elongation at break, swelling in toluene, and impact resistance. Aliphatic triisocyanates and diisocyanates give rubbery materials with the highest elongation at break, highest swelling, and the lowest tensile strength. Polyurethanes with aromatic and cycloaliphatic diisocyanates were similar in properties, with values between those of the two groups.

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Vapor−Liquid Equilibrium of the Acetic Acid + Octane Binary System at 323.15 K and 343.15 K

Cited by 14 publications

References 5 publications

Influence of Cyclic Dimer Formation on the Phase Behavior of Carboxylic Acids

Influence of Cyclic Dimer Formation on the Phase Behavior of Carboxylic Acids

Transferable intermolecular potentials for carboxylic acids and their phase behavior

Effect of different isocyanates on the properties of soy‐based polyurethanes

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