Comprehensive experimental and theoretical study of chemical equilibria in the reacting system of the tert-Amyl methyl ether synthesis

Journal of Physical Chemistry B

Volumn 111, Issue 37, 2007, Pages 10975-10984

  Heintz, Andreas ^a   Kapteina, Simon ^a   Verevkin, Sergey P ^a  

^a UNIVERSITY OF ROSTOCK   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVITY COEFFICIENTS; CATALYST ACTIVITY; ENTHALPY; HARMONIC ANALYSIS; POSITIVE IONS; SYNTHESIS (CHEMICAL); VAPOR PRESSURE;

ABSOLUTE ELECTRONIC ENERGY VALUES; CHEMICAL EQUILIBRIA; METHYL TERTAMYL ETHER SYNTHESIS; REACTING SYSTEMS; TUBULAR FLOW REACTORS;

ETHERS;

EID: 34948832736     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp068388t     Document Type: Article

References (44)

1. Rihko, L. K.; Linnekoski, J. A.; Krause, A. O. J. Chem. Eng. Data. 1994, 39, 700-704.
2. Piccoli, R. L.; Lovisi, H. R. Ind. Eng. Chem. Res. 1995, 34, 510-515.
3. Serda, J. A.; Izquierdo, J. F.; Tejero, J.; Cunill, F.; Iborra, M. Thermochim. Acta 1995, 259, 111-120.
4. Sola, L.; Pericas, M. A.; Cunill, F.; Izquierdo, J. P. Ind. Eng. Chem. Res. 1997, 36, 2012-2018.
5. Syed, F. H.; Egelston, C.; Datta, R. J. Chem. Eng. Data 2000, 45, 319-323.
6. Thiel, C.; Hoffmann, U. Chem. Ing. Tech. 1996, 68, 1317-1320.
7. Oost, C.; Hoffmann, U. Chem. Eng. Technol. 1996, 51, 329-40.
8. Oost, C.; Hoffmann, U. Chem. Eng. Technol. 1995, 18, 203-209.
9. Oost, C.; Sundmacher, K.; Hoffmann, U. Chem. Eng. Technol. 1995, 18, 110-117.
10. Oost, C.; Hoffmann, U. Chem. Eng. Technol. 1996, 51, 329-340.
11. Heintz, A.; Verevkin, S. P. Fluid Phase Equilib. 2001, 179, 85-100.
12. Verevkin, S. P.; Heintz, A. J. Chem. Eng. Data. 2001, 46, 41-46.
13. Verevkin, S. P.; Heintz, A. J. Chem. Eng. Data. 2001, 46, 984-990.
14. Verevkin, S. P.; Heintz, A. J. Chem. Soc, Perkin Trans. 2002, 2, 728-733.
15. UNIFAC program from Sandler, S. I. Chemical and Engineering Thermodynamics, second ed.; J. Wiley & Sons, Inc.: New York, 1989.
16. Klamt, A. J. Phys. Chem. 1995, 99, 2224-2235.
17. Klamt, A.; Eckert, F. Fluid Phase Equilib. 2000, 172, 43-72.
18. Rozhnov, A. M.; Safronov, V. V.; Verevkin, S. P.; Sharonov, K. G.; Alenin, V. I. J. Chem. Thermodyn. 1991, 23, 629-635.
19. Calculations performed using program described in Eckert, F.; Klamt, A. COSMOtherm, version C1.2, release 01.03; COSMOlogic GmbH&Co. KG: Leverkusen, Germany, 2003.
20. Van Ness, H. C.; Abbott, M. M. McGraw-Hill: New York, 1982.
21. Tsonopoulos, C. AIChE J. 1975, 21, 827-829.
22. Reid, R. C.; Prausnitz, J. M.; Poling, B. E. The Properties of Gases and Liquids; McGraw-Hill: New York, 1988.
23. de Reuck, K. M.; Craven, R. J. B. Methanol-International Thermodynamic Tables of the Fluid State-12; IUPAC Chemical Data Series; Blackwell Scientific Publications: Oxford, 1993; no. 38, pp 62-63.
24. Afeefy, H. Y.; Liebman, J. F.; Stein, S. E. NIST Standard Reference Database Number 69;
25. Linstrom, P. J. Mallard, W. G., Eds.; National Institute of Standards and Technology:. Gaithersburg, MD, June 2005; http:// webbook.nist.gov.
26. Krähenbühl, M. A.; Gmehling, J. J. Chem. Eng. Data 1994, 39, 29-32.
27. Radyuk, Z. A.; Kabo, G. Y.; Andreevskii, D. N. Neflekhimiya 1973, 13, 356-360.
28. Verevkin, S. P. J. Chem. Eng. Data 2002, 47, 1071-1097.
29. Steele, W. V.; Chirico, R. D.; Cowell, A. B.; Knipmeyer, S. E.; Nguyen, A. J. Chem. Eng. Data 2002, 47, 667-688.
30. Good, W. D.; Smith, N. K. J. Chem. Thermodyn. 1979, 11, 111 -118.
31. Majer, V.; Svoboda, V. Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation; Blackwell Scientific Publications: Oxford, 1985; pp 1-300.
32. Chao, J.; Rossini, F. D. J. Chem. Eng. Data 1965, 10, 374-379.
33. Wadso, I.; Acta Chem. Scand. 1966, 20, 544.
34. Curtiss, L. A.; Raghavachari, K. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer Academic Press: Netherlands, 1995; p 139.
35. Raghavachariand, K.; Curtiss, L. A. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; 991.
36. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764-7776.
37. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Baboul, A. G.; Pople, J. A. Chem. Phys. Lett. 1999, 314 (1-2), 101-107.
38. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. Chem. Phys. Lett. 1999, 313 (3-4), 600-607.
39. Curtiss, L. A.; Raghavachari, K. Theor. Chem Ace 2002, 108, 61-70.
40. Dorofeeva, O. V.; Yungman, V. S.; Vamshchenko, R. M.; Druzhinina, A. I. Int. J. Thermophys. 2004, 25, 1097-1113.
41. Sebbar, N.; Bozzelli, J. W.; Bockhorn, H. Int. J. Chem. Kinet. 2005, 37, 633-648.
42. Stull, D. R.; Westrum, E. F.; Sinke, G. C. Chemical Thermodynamics of Organic Compounds; J, Wiley&Sons Inc.: New York, 1969.
43. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.: Peng, C. Y.; Nanayakkara, A.; onzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A.; Gaussian 03, revision B.04; Gaussian, Inc.: Pittsburgh, PA, 2003.
44. Pedley, J. B. Thermochemical Data and Structures of Organic Compounds; Thermodynamics Research Center: College Station, TX, 1994; Vol. 1.