Zhejiang Shenghua Biology Co.

Deqing, China

Zhejiang Shenghua Biology Co.

Deqing, China

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Xu P.,East China University of Science and Technology | Cheng Z.-M.,East China University of Science and Technology | Chen J.-H.,Zhejiang Shenghua Biology Co. | Tang X.-Z.,Zhejiang Shenghua Biology Co. | Fei Y.-M.,Zhejiang Shenghua Biology Co.
Huadong Ligong Daxue Xuebao/Journal of East China University of Science and Technology | Year: 2011

Thermodynamic estimation for synthesis mechanism of dicamba methyl ester is performed by the method of Benson, Fedors and Rozicka-Domalski group contributions. The relationship formula of the enthalpy change, Gibbs free energy change and equilibrium constant change with temperature are established at 298.15-383.15 K. The results show that this reaction is endothermic. The change of Gibbs free energy is negative and the equilibrium constant K is 1020, so the reaction is feasible in thermodynamics. Finally, the thermodynamics analysis is confirmed by the experiment results.


Yan X.-X.,East China University of Science and Technology | Cheng Z.-M.,East China University of Science and Technology | Jiang Y.-W.,East China University of Science and Technology | Yu Z.-B.,Zhejiang Shenghua Biology Co. | And 2 more authors.
Huadong Ligong Daxue Xuebao/Journal of East China University of Science and Technology | Year: 2012

Thermodynamics of synthesis of 3, 6-dichlorosalicylic acid by Kolbe-Schmitt reaction was studied by using the B3LYP method of density functional theory. All of the structures of the reactants and products were optimized under 6-311++g(3df, 3pd) level. The changes in reaction enthalpy, Gibbs free energy and equilibrium constant under reaction temperature (300-600 K) for the primary and side reaction were calculated and analyzed with the basic thermodynamic data obtained from vibration frequency analysis. The result shows that Kolbe-Schmitt reaction processes are exothermic but the primary reaction can't spontaneously occur at low temperature and low pressure while the side reaction is entirely feasible on thermodynamic which can proceed easily under mild conditions. In addition the Kolbe-Schmitt reaction is reversible that the equilibrium conversion could be promoted by increasing the pressure of CO 2 while crucially inhibited by phenol formed in side reaction.

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