Mixing Properties of the Liquid Systems Methanol + 2-Propanol and 1-Propanol + 2-Propanol

Haase, Rolf; Tillmann, W.

doi:10.1524/zpch.1995.192.part_1.121

Cited by 23 publications

(13 citation statements)

References 2 publications

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“…Additionally, enthalpy and entropy are derived from these constants and therefore have larger uncertainties. There is a more recent dimerization constant, 3 but we have not found any more recent direct experimental thermochemical results regarding larger methanol clusters. Several papers appeared, however, on spectroscopic studies since then, e.g., refs 12−18 in Laksmono et al 1 The difficulties to obtain accurate experimental thermochemical data for methanol cluster formation raises the question whether theoretical methods may be better suited to tackle this problem.…”

Section: ■ Introductioncontrasting

confidence: 58%

Ab Initio Calculations of Thermochemical Properties of Methanol Clusters

Umer

Leonhard

2013

J. Phys. Chem. A

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Highly accurate ab initio calculations of binding enthalpies and entropies of gas phase clusters of methanol have been performed, yielding uncertainties smaller than 1 kJ/mol per hydrogen bond in the Gibbs free energy of reaction. This requires quantum chemical RIMP2 and CCSD(T) post-Hartree-Fock methods with basis sets up to aug-cc-pV5Z for energy calculations. An analysis of topological symmetry and hindered rotor effects proves necessary for reliable entropies. This approach goes beyond the rigid rotor plus harmonic oscillator method implemented in standard quantum mechanics software tools. The results demonstrate that (1) thermochemical methanol cluster properties can nowadays be obtained by ab initio methods with an accuracy comparable to or even better than that of the experimental data available, especially for larger species that cannot be studied directly by experiments and (2) cooperativity effects and state-dependent cluster distributions cause a strongly varying average enthalpy and entropy per bond as a function of temperature and density for methanol.

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Section: ■ Introductioncontrasting

confidence: 58%

Ab Initio Calculations of Thermochemical Properties of Methanol Clusters

Umer

Leonhard

2013

J. Phys. Chem. A

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“…Table 4 shows the root-mean-square deviations of the viscosity deviations for some recently published binary systems (Acevedo et al, 1990;Wei and Rowley, 1984;and Haase and Tillmann, 1995) and our viscosity deviations values.…”

Section: Resultsmentioning

confidence: 99%

Dynamic Viscosities of (Methyl Acetate or Methanol) with (Ethanol, 1-Propanol, 2-Propanol, 1-Butanol, and 2-Butanol) at 298.15 K

1998

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Viscosities have been measured for the binary mixtures methyl acetate + (methanol, or ethanol, or 1-propanol, or 2-propanol, or 1-butanol and 2-butanol), and methanol + (ethanol, or 1-propanol, or 2-propanol, or 1-butanol and 2-butanol) and their viscosity deviations were evaluated at 298.15 K and atmospheric pressure over the entire composition range. Several semiempirical relations have been proposed to estimate dynamic viscosity, and the results were compared with the experimental data. The UNIFAC-VISCO group contribution method, Lobe's volume fraction exponential model, and the group contribution thermodynamics viscosity model (GC-UNIMOD) have been used to predict the dynamic viscosity.

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“…Excess molar volume of the binary mixtures: (a) water + methanol, (b) water + ethanol, (c) water + propan-2-ol, (d) methanol + ethanol, (e) methanol + propan-2-ol, and (f) ethanol + propan-2-ol as a function of mole fraction at 298.15 K and 0.101 MPa. Measured data (red squares) are compared with other experimental literature values (black crosses). − ,− ,,,− …”

Section: Methodsmentioning

confidence: 99%

Density and Partial Molar Volumes of the Liquid Mixture Water + Methanol + Ethanol + 2-Propanol at 298.15 K and 0.1 MPa

2021

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The density of the quaternary mixture water + methanol + ethanol + propan-2-ol and its four ternary and six binary subsystems is measured over a wide composition range at ambient temperature and pressure, that is, 298.15 K and 0.1 MPa. The resulting molar volume data are correlated with a response surface model, consisting of linear, quadratic, bilinear, and trilinear interaction terms. The density values obtained with this correlation are compared to molecular simulation results and experimental literature data. Further, the excess molar volume and the partial molar volumes are determined for the ternary and quaternary mixtures. The analytical solution for the partial molar volumes of a quaternary mixture for the response surface model is also given.

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Mixing Properties of the Liquid Systems Methanol + 2-Propanol and 1-Propanol + 2-Propanol

Cited by 23 publications

References 2 publications

Ab Initio Calculations of Thermochemical Properties of Methanol Clusters

Ab Initio Calculations of Thermochemical Properties of Methanol Clusters

Dynamic Viscosities of (Methyl Acetate or Methanol) with (Ethanol, 1-Propanol, 2-Propanol, 1-Butanol, and 2-Butanol) at 298.15 K

Density and Partial Molar Volumes of the Liquid Mixture Water + Methanol + Ethanol + 2-Propanol at 298.15 K and 0.1 MPa

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