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QCMP129. CHEMICALC-2: Combined Handling of Estimation Methods Intended for Completely Automated Log p Calculations

by Takahiro Suzuki, Department of Chemical Engineering, Tokyo Institute of Technology, O-okayama, Meguro-ku, Tokyo 152, Japan

Ported to the PC by Stephen B. Bowlus, Sandoz Agro, Inc., Palo Alto, California 94304

This system is limited to working with molecules which contain C, H, N, O, S and all Halogens. By working with a group additivity method, it can calculate the following:

1. The octanol-water partition coefficient
2. The aqueous solubility
3. Log p for other solvent/water combinations

NOTE: The results of this program may deviate from those of the original program in situations in which a given carbon is substituted by four carbons which are themselves tetrasubstituted.

Lines of Code: 6770 FORTRAN 77 (Microsoft)



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