Predicting solvent effects on the 1‐dodecene hydroformylation reaction equilibrium |
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| Authors: | Max Lemberg Gabriele Sadowski Martin Gerlach Emilija Kohls Matthias Stein Christof Hamel Andreas Seidel‐Morgenstern |
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| Affiliation: | 1. TU Dortmund University, Dept. of Biochemical and Chemical Engineering, Laboratory of Thermodynamics, Dortmund, Germany;2. Otto‐von‐Guericke‐University Magdeburg, Institute of Process Engineering, Magdeburg, Germany;3. Max‐Planck‐Institute for Dynamics of Complex Technical Systems, Molecular Simulations and Design Group, Magdeburg, Germany;4. Anhalt University of Applied Sciences, Dept. of Bioscience and Process Engineering, K?then, Germany;5. Max‐Planck‐Institute for Dynamics of Complex Technical Systems, Physical and Chemical Foundations of Process Engineering, Magdeburg, Germany |
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| Abstract: | ![]()
Solvent effects on the reaction equilibrium of the 1‐dodecene hydroformylation in a decane/N,N‐dimethylformamide solvent system is investigated. The reaction was performed at different decane/N,N‐dimethylformamide ratios and at temperatures between 368 K and 388 K. The equilibrium concentrations of all reactants and products were determined experimentally. The enthalpy and Gibbs energy of this reaction at the ideal‐gas standard state were determined by quantum‐chemical calculations in good agreement with literature data. Moreover, quantum‐chemically calculated standard Gibbs energies of reaction at infinite dilution in liquid decane/DMF‐solvent mixtures allowed a qualitative prediction of the solvent effect on the equilibrium concentrations. Based on the standard Gibbs energy of reaction at the ideal‐gas standard state and on fugacity coefficients calculated using the Perturbed‐Chain Statistical Associating Fluid Theory, the equilibrium concentrations of reactants and products for the 1‐dodecene hydroformylation performed in decane/N,N‐dimethylformamide mixtures of different compositions could be predicted in very good agreement with experimental data. © 2017 American Institute of Chemical Engineers AIChE J, 63: 4576–4585, 2017 |
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| Keywords: | gas solubility reaction equilibrium hydroformylation enthalpy of reaction Gibbs energy of reaction |
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