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New group contribution method for estimating properties of pure compounds
A new group contribution method for the estimation of properties of pure organic compounds is presented. Estimation is performed at two levels: the basic level uses contributions from first-order
Chemical product design: challenges and opportunities
  • R. Gani
  • Materials Science
    Comput. Chem. Eng.
  • 15 November 2004
Group-Contribution-Based Estimation of Octanol/Water Partition Coefficient and Aqueous Solubility
New methods for the estimation of the octanol/water partition coefficient (Kow) and aqueous solubility (Ws) at ambient temperature are presented. The property values are estimated by using a
Combined Group-Contribution and Atom Connectivity Index-Based Methods for Estimation of Surface Tension and Viscosity
New methods for estimation of surface tension and viscosity of pure component organic chemicals are presented. The surface tension is estimated at 298 K while the viscosity is estimated at 300 K. For
A New Decomposition-Based Computer-Aided Molecular/Mixture Design Methodology for the Design of Optimal Solvents and Solvent Mixtures
TLDR
This paper presents a novel computer-aided molecular/mixture design (CAMD) methodology for the design of optimal solvents and solvent mixtures using a mixed integer nonlinear programming (MINLP) model.
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