Prediction of maximum yield in the crystallization of multicomponent isomeric systems

Organic Process Research and Development

Volumn 10, Issue 6, 2006, Pages 1132-1143

  Smith, Alan A ^a,b   McKay, Ben ^a   Damen, Eric W P ^a,c   Darphorn Hooijschuur, Simone ^a   Ras, Erik Jan ^a   Verspui, Goran ^a,c  

^a Avantium Technologies BV   (Netherlands)

^b Lanxess Ltd   (United Kingdom)

^c Mercachem BV   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33845504119     PISSN: 10836160     EISSN: None     Source Type: Journal    
DOI: 10.1021/op060153s     Document Type: Article

References (22)

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11. Madron, F. Process Plant Performance (Measurement and Data Processing for Optimization and Retrofits); Ellis Horwood: New York, 1992.
12. This discussion is beyond the scope of this publication, but it is noteworthy that substantial effort has been applied to establishing a weighting procedure for these "remote" measurements in the context of fitting multiple experiments to a single CRYSS model.
13. Pennington, W. T.; Chakraborty, S.; Paul, I. C.; Curtin, D. Y. J. Am. Chem. Soc. 1988, 110, 6498.
14. max value for each salt would require multiple experiments using different volumes of solvent and, hence, would multiply the body of work substantially.
15. See Supporting Information.
16. This could be a source of error since it is possible that in some cases n:m species are present; see: Prigogine. I. Chemical Thermodynamics; Longmans Green & Co.: London, 1954: p 374.
17. It was not possible to adequately close the mass balances for the oxalates and acetate cis. This was an indication that the mass measurement or analytical data for these systems contain significant errors. As such, data for these systems have not been included in the subsequent analysis.
18. Collet, A. In Chiral Separations by HPLC; Krstulovic, A.M., Ed.; Ellis Horwood: Chichester, 1989; p 97.
19. That purification, under equilibrium conditions, can be calculated in a series of discrete stages, and using a mechanistic model within an optimizer can be used to deconvolute the solubility behaviour.
20. McKay, B.; Hoogenraad, M.; Damen, E. W. P.; Smith, A. A. Curr. Opin. Drug Discovery Dev. 2003, 6, 966.
21. Sharpless, K. B.; Amberg, W.; Bennani, Y. L.; Crispino, G. A.; Hartung, J.; Jeong, K.-S.; Wong, H.-L.; Morikawa, K.; Wang, Z.; M.; Xu, D.; Zhang, X. L. J. Org. Chem. 1992, 57, 2768.
22. Hu, H.; Hollinshead, S. F.; Hall, S. E.; Kalter, K.; Ballas, L. M. Bioorg. Med. Chem. Lett. 1996, 6, 973.