A Systematic Methodology for Uncertainty Analysis of Group Contribution Based and Atom Connectivity Index Based Models for Estimation of Properties of Pure Components

Amol Hukkerikar, Bent Sarup, Gürkan Sin, Rafiqul Gani

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Abstract

One of the most widely employed group contribution method for estimation of properties of pure components is the Marrero and Gani (MG) method. For the given component whose molecular structure is not completely described by any of the available groups, group contribution+ method (combined MG method and atomic connectivity index method) has been employed to create the missing groups and predict their contributions through the regressed contributions of connectivity indices. The objective of this work is to develop a systematic methodology to carry out uncertainty analysis of group contribution based and atom connectivity index based property prediction models. This includes: (i) parameter estimation using available MG based property prediction models and large training sets to determine improved group and atom contributions; and (ii) uncertainty analysis to establish statistical information such as covariance, standard error and confidence intervals. The developed methodology allows estimation of following properties: normal boiling point, critical constants, standard enthalpy of formation, standard enthalpy of vaporization, standard Gibbs energy, normal melting point, standard enthalpy of fusion, entropy of vaporization, surface tension, viscosity, flash point, auto ignition temperature, Hansen solubility parameters, Hildebrand solubility parameter, aqueous solubility, octanol/water partition coefficient, compressibility factor, molar volume, molar refraction, refractive index and lethal concentration. The application of the developed methodology is highlighted through a set of molecules not used in the parameter estimation step. The developed methodology can be used to assist uncertainty and sensitivity analysis of product/process design to obtain rationally the risk/ safety factors and to provide confidence in the obtained process calculations.
Original languageEnglish
Publication date2011
Publication statusPublished - 2011
Event8th European Congress of Chemical Engineering - Berlin, Germany
Duration: 25 Sep 201129 Sep 2011
Conference number: 8
http://www.ecce2011.de/

Conference

Conference8th European Congress of Chemical Engineering
Number8
CountryGermany
CityBerlin
Period25/09/201129/09/2011
Internet address

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