344322 Ab Initio Prediction of Thermodynamic Equlibria of Pharmaceutically Relevant Solutes in Organic Solvents : An Application of COSMO-SAC Formalism

Wednesday, November 6, 2013: 4:10 PM
Union Square 16 (Hilton)
Jose E. Tabora1, Benjamin Cohen1, Ruichang Xiong2 and Stanley I. Sandler2, (1)Chemical Development, Bristol Myers Squibb, New Brunswick, NJ, (2)Catalysis Center for Energy Innovation, Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, DE

This is a temporary abstract.

This work will describe the structure or an industry-academia collaboration with the goal of improving ab intio models to estimate thermodynamic properties of pharmaceutically relevant entities in organic solvents.

Results from simulations will be presented from case studies and will be contextualized to the goals of process development

Additional information will be provided shortly.


Extended Abstract: File Not Uploaded
See more of this Session: Thermodynamics Needs of Chemical Industry
See more of this Group/Topical: Engineering Sciences and Fundamentals