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Group-contribution based estimation of pure component properties
A new method for the estimation of properties of pure organic compounds is presented. Estimation is performed at three levels. The primary level uses contributions from simple groups that allowExpand
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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-orderExpand
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Chemical product design: challenges and opportunities
  • R. Gani
  • Engineering, Computer Science
  • Comput. Chem. Eng.
  • 15 November 2004
TLDR
This paper highlights for a class of chemical products, the design process, their design with respect to the important issues, the need for appropriate tools and finally, a systems chemical product design framework with the overall objective to reduce the time and cost to market a new or improved product. Expand
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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 aExpand
  • 70
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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. Expand
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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. ForExpand
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A multi-step and multi-level approach for computer aided molecular design
TLDR
A general multi-step approach for setting up, solving and solution analysis of computer aided molecular design (CAMD) problems is presented. Expand
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Group-contribution+ (GC+) based estimation of properties of pure components: Improved property estimation and uncertainty analysis
Abstract The aim of this work is to present revised and improved model parameters for group-contribution + (GC + ) models (combined group-contribution (GC) method and atom connectivity index (CI)Expand
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A group contribution approach to computer‐aided molecular design
A flexible and structured methodology for the computer-aided molecular design (CAMD) by the group contribution approach is presented. The proposed CAMD algorithm takes the following four steps: 1.Expand
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Estimation of the acentric factor and the liquid molar volume at 298 K using a new group contribution method
Abstract The method of Constantinou and Gani [Constantinou, L. and Gani, R., 1994. A new group contribution method for the estimation of properties of pure compounds. AIChE J., 40(10): 1697–1710] isExpand
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