Group-contribution based property estimation and uncertainty analysis for flammability-related properties

Estimation of Environment-Related Properties of Chemicals for Design of Sustainable Processes: Development of Group-Contribution+ (GC+) Property Models and Uncertainty Analysis

The aim of this work is to develop group-contribution(+) (GC(+)) method (combined group-contribution (GC) method and atom connectivity index (CI) method) based property models to provide reliable estimations of environment-related properties of organic chemicals together with uncertainties of estimated property values. For this purpose, a systematic methodology for property modeling and uncerta...

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 allow describing a wide variety of organic compounds while the higher levels involves polyfunctional and structural groups that provide more information about molecular fragments whose description through firs...

A comprehensive methodology for development, parameter estimation and uncertainty analysis of group contribution based property models – an application to heat of combustion

A rigorous methodology is developed that addresses numerical and statistical issues when developing group contribution (GC) based property models such as regression methods, optimization algorithms, performance statistics, outlier treatment, parameter identifiability and uncertainty of the prediction. The methodology is evaluated through development of a GC method for prediction of the heat of ...

Flammability Properties of Hydraulic Fluids

An adaptive distance-based group contribution method for thermodynamic property prediction.

In the search for an accurate yet inexpensive method to predict thermodynamic properties of large hydrocarbon molecules, we have developed an automatic and adaptive distance-based group contribution (DBGC) method. The method characterizes the group interaction within a molecule with an exponential decay function of the group-to-group distance, defined as the number of bonds between the groups. ...