Abstract
The functionalization reaction of propane with CO to afford carboxylic acids and an ester by CaCl2 catalyst in the presence of K2S2O8 and CF3COOH has been studied. The reaction gave isobutyric acid as the main product and n-butyric acid and isopropyl trifluoroacetate as by-products. Atmospheric pressure of propane underwent the reaction with 30 atm of CO pressure at 80 °C for 24 h, giving about 95% total yield based on propane. The activation and thermodynamic parameters have been determined to be Ea = 130.3, 138.0 and 153.8 kJ/mol; A = 7.14 × 1013, 5.83 × 1014 and 5.80 × 1016 1/s; ΔH‡ = 128.0, 134.7 and 150.5 kJ/mol; ΔS‡ = 10.3, 28.6 and 66.8 J/mol K and ΔG‡253 = 124.4, 123.9 and 126.9 kJ/mol for the products of isobutyric acid, n-butyric acid and isopropyl trifluoroacetate, respectively.
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