NMR detection of oriented association via dilution shifts in tetramethylsilane solvent. 2. Aliphatic esters

Tiers, George Van Dyke; Stevens, John D.; Stebbings, William L.

doi:10.1002/(sici)1097-458x(199909)37:9<613::aid-mrc521>3.0.co;2-z

Cited by 2 publications

(2 citation statements)

References 11 publications

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“…Examples of the first category are mixtures containing water, 60 carboxylic acid, 61 amine, 62 aldehyde, 63 alcohol, 62,64 amide, 65 or nitrile, 66 whereas nitro compounds 67 and dimethylsulfoxide 68 are examples of the second category. Additionally, formate esters, 69 acetone 70 and chloroform 71 are also known to self-associate. As this cEoS−mixing rule combination (as shown in Figure 6) was among the best-performing combinations, it strongly indicates that using cEoS as a generic tool for the prediction of VLE from solely h E has its limitations.…”

Section: Performance Of Ceos and Mod Unifac (Do) Of Various Functiona...mentioning

confidence: 99%

Isobaric Vapor–Liquid Equilibrium Prediction from Excess Molar Enthalpy Using Cubic Equations of State and PC-SAFT

Brouwer

Crespo

Kate³

et al. 2023

Ind. Eng. Chem. Res.

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Vapor−liquid equilibrium (VLE) data, essential for an accurate design of distillation columns, are not always readily available. This work has systematically assessed the feasibility of determining VLE data based on excess molar enthalpy (h E ) results. Twelve cubic Equation of State (cEoS) models combined with eight mixing rules and the Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT) have been assessed. cEoS models are robust and applicable to a significant number of solvent families, while the PC-SAFT model is typically applied for strongly nonideal systems exhibiting molecular association behavior. VLE predictions based on the Peng−Robinson cEoS with the 2-parameter Stryjek− Vera−Margules-type mixing rule, one of the best cEoS−mixing rule combinations, was reasonably accurate, but less accurate than predictions based on the standard modified (mod.) UNIFAC (Do) model. This makes the developed h E −cEoS−VLE methodology relevant only for systems whose binary interaction parameters in UNIFAC (Do) and VLE data are not available. For the most nonideal self-associating systems evaluated, the PC-SAFT model parametrized with experimental h E data provided isobaric VLE results with similar or even higher accuracy than the mod. UNIFAC (Do) model. This indicates the potential of the h E −PC-SAFT− VLE model for accurately predicting VLE data for highly nonideal and associating systems. Therefore, this methodology can be used as a quick evaluation method for the separation of complex systems, including ionic liquids and deep eutectic solvents, for which the mod. UNIFAC (Do) model does not provide sufficiently accurate VLE predictions.

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Section: Performance Of Ceos and Mod Unifac (Do) Of Various Functiona...mentioning

confidence: 99%

Isobaric Vapor–Liquid Equilibrium Prediction from Excess Molar Enthalpy Using Cubic Equations of State and PC-SAFT

Brouwer

Crespo

Kate³

et al. 2023

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

show abstract

“…1,5,10 The volume sticking index, S V D  υ /(volume fraction), is convenient and interconvertible, and is used in this work. Uncertainties in it are here about 14 D 2 1/2 /.1 times those of the two υ-values used to establish it.…”

Section: Sticking Index S Vmentioning

confidence: 99%

NMR detection of oriented association via dilution shifts in tetramethylsilane solvent. 1.n-Alkyl halides

Tiers

1999

Magn. Reson. Chem.

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NMR detection of oriented association via dilution shifts in tetramethylsilane solvent. 2. Aliphatic esters

Cited by 2 publications

References 11 publications

Isobaric Vapor–Liquid Equilibrium Prediction from Excess Molar Enthalpy Using Cubic Equations of State and PC-SAFT

Isobaric Vapor–Liquid Equilibrium Prediction from Excess Molar Enthalpy Using Cubic Equations of State and PC-SAFT

NMR detection of oriented association via dilution shifts in tetramethylsilane solvent. 1.n-Alkyl halides

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