Designing molecules possessing desired physical property values

Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 1989.Includes bibliographical references (leaves 276-288).by Kevin G. Joback.Ph.D

Computer-Aided Solvent Screening for Biocatalysis

A computer-aidedsolventscreening methodology is described and tested for biocatalytic systems composed of enzyme, essential water and substrates/products dissolved in a solvent medium, without cells. The methodology is computationally simple, using group contribution methods for calculating constrained properties related to chemical reaction equilibrium, substrate and product solubility, water solubility, boiling points, toxicity and others. Two examples are provided, covering the screening of solvents for lipase-catalyzed transesterification of octanol and inulin with vinyl laurate. Esterification of acrylic acid with octanol is also addressed. Solvents are screened and candidates identified, confirming existing experimental results. Although the examples involve lipases, the method is quite general, so there seems to be no preclusion against application to other biocatalyst

A unified approach to physical property estimation using multivariate statistical techniques

Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 1984.MICROFICHE COPY AVAILABLE IN ARCHIVES AND SCIENCE.Bibliography: leaves 102-103.by Kevin G. Joback.M.S