Thermodynamic properties of (n-alkoxyethanols + organic solvents). XII. Total vapour pressure measurements for (n-hexane,n-heptane or cyclohexane + 2-methoxyethanol) at different temperatures

Carmona, Javier; Bhethanabotla, Venkat R.; Campbell, Scott W.; González, Juan Antonio; Fuenté, Isaiás García de la; Cobos, José Carlos

doi:10.1006/jcht.2000.0709

Cited by 38 publications

(14 citation statements)

References 27 publications

(27 reference statements)

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“…We examine pressure compositions data for systems with cyclohexane. Figures −9 compare the COSMO−SAC−VT-2005 predictions with experimental data at temperatures of 303.15, 313.15, and 323.15 K, respectively. Figures −12 compare our predictions for binary systems with other nonpolar solvents, n -hexane and n -heptane with experimental data …”

Section: Conformational Analysis and Validation Examplesmentioning

confidence: 99%

Sigma-Profile Database for Using COSMO-Based Thermodynamic Methods

Mullins

Oldland

Liu

et al. 2006

Ind. Eng. Chem. Res.

347

323

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Thermodynamic methods based on conductor-like screening models (COSMO) originated from the use of solvation thermodynamics and computational quantum mechanics. These methods rely on sigma profiles specific to each molecule. A sigma profile is the probability distribution of a molecular surface segment having a specific charge density. Two COSMO-based thermodynamic models are COSMO-RS (realistic solvation) developed by Klamt and his colleagues, and COSMO-SAC (segment activity coefficient) published by Lin and Sandler. Quantum mechanical calculations for generating the sigma profiles represent the most time-consuming and computationally expensive aspect of using COSMO-based methods. A growing number of scientists and engineers are interested in the COSMO-based thermodynamic models but are intimidated by the complexity of performing quantum mechanical calculations. This paper presents the first free, web-based sigma profile database of 1432 compounds. We describe the procedure for sigma profile generation, and we have validated our database by comparing COSMO-based predictions of activity coefficients, normal boiling point and solubility with experimental data and thermodynamic property database. We discuss improvements which include using supplemental geometry optimization software packages to provide good initial guesses for molecular conformations as a precursor to the COSMO calculation. Finally, this paper provides a FORTRAN program and a procedure to generate additional sigma profiles, as well as a FORTRAN program to generate binary phase-equilibrium predictions using the COSMO-SAC model. Our sigma profile database will facilitate predictions of thermodynamic properties and phase behaviors from COSMO-based thermodynamic models.

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Section: Conformational Analysis and Validation Examplesmentioning

confidence: 99%

Sigma-Profile Database for Using COSMO-Based Thermodynamic Methods

Mullins

Oldland

Liu

et al. 2006

Ind. Eng. Chem. Res.

347

323

View full text Add to dashboard Cite

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“…Our static vapor pressure data are consistent with ebulliometric data by Steele et al, 44 which we also consider the most precise, so the other sets were excluded from the correlation. A few data points by Jonasson et al 43 and Carmona et al 46 obtained during VLE measurements are consistent with Steele et al, 44 so they were also included in the correlation. Their inclusion however does not have a significant impact on the final correlation.…”

Section: Resultsmentioning

confidence: 54%

“…Brown open circles, Pick et al; forest green inverted triangles, Quitzsch et al; blue diamonds, Chandak et al (partially displayed); red hexagonal stars, Kuus et al; green left-pointing triangles, Jonasson et al; orange solid circles, Steele et al; navy stars, Krishnaiah et al; purple triangles, Carmona et al. ; forest green cross marks, Lladosa et al; magenta right-pointing triangles, Marrufo et al; brown plus signs, Bejarano et al; olive asterisks, Reddy et al (partially displayed); red squares, this work (static); dotted lines, absolute deviations. Data sets represented by filled symbols were used in the SimCor method.…”

Section: Resultsmentioning

confidence: 99%

Vapor Pressures and Thermophysical Properties of Dimethoxymethane, 1,2-Dimethoxyethane, 2-Methoxyethanol, and 2-Ethoxyethanol: Data Reconciliation and Perturbed-Chain Statistical Associating Fluid Theory Modeling

et al. 2021

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As a continuation of our effort to establish reliable thermodynamic data for important industrial solvents, dimethoxymethane (CAS RN: 109-87-5), 1,2-dimethoxyethane (CAS RN: 110-71-4), 2-methoxyethanol (CAS RN: 109-86-4), and 2ethoxyethanol (CAS RN: 110-80-5) were studied. Vapor pressure was measured by ebulliometry for dimethoxymethane and by static method for 1,2-dimethoxyethane, 2-methoxyethanol, and 2ethoxyethanol. Heat capacities in the liquid phase of all four compounds were measured by Tian−Calvet calorimetry in the temperature interval (262−358) K. In the case of dimethoxymethane and 1,2-dimethoxyethane, this interval was shortened because of their volatility. The thermodynamic properties in the ideal gaseous state were calculated using the methods of statistical thermodynamics based on calculated fundamental vibrational frequencies and molecular structure data. Calculated ideal-gas heat capacities and experimental data on vapor pressures, liquid phase heat capacities, and vaporization enthalpies were treated simultaneously to obtain a consistent thermodynamic description.Comparisons with literature values are shown for all measured and derived properties. Furthermore, the developed recommended data were used to identify new molecular parameters for the studied solvents within the PC-SAFT (perturbed-chain statistical associating fluid theory) equation of state and to compare their performance with those published in earlier papers; improved performance of the new parameters was achieved.

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“…We now include 36 experimental log K values for solutes dissolved acyclic alkoxyalcohol solvents (2-methoxyethanol, 2-ethoxyethanol, 2-propoxyethanol, 2-butoxyethanol, 2-isopropoxyethanol and 3-methoxy-1-butanol). The calculated equation coefficients given in Table 1 do not predict the 36 experimental log K values that were calculated from published solubility [6][7][8][9][10] and activity coefficient data [11][12][13][14] for solutes dissolved the fore-mentioned alkoxyalcohol solvents. (Standard error was SE = 0.504 log units for entire 2398 value data base.)…”

Section: Introductionmentioning

confidence: 99%