You are here:
Calculating Henry’s Constants of Charged Molecules Using SPARC
Citation:
Ayyampalayam, S. N., S. H. HILAL, AND L. Carreira. Calculating Henry’s Constants of Charged Molecules Using SPARC. Presented at 236th ACS National Meeting & Exposition, Philadelphia, PA, August 17 - 21, 2008.
Impact/Purpose:
The research goal of this subtask is driven by the need for chemical property information at a wide range of environmental conditions (e.g., temperature, pressure, media, pH) where reliable literature data do not exist and for new chemicals with few existing literature values.
Description:
SPARC Performs Automated Reasoning in Chemistry is a computer program designed to model physical and chemical properties of molecules solely based on thier chemical structure. SPARC uses a toolbox of mechanistic perturbation models to model intermolecular interactions. SPARC has implemented a Henry’s constant calculator for neutral molecules using existing vapor pressure and activity models. The problems associated with modeling Henry’s constants for charged molecules is the lack of sufficient data required to train and develop the required parameters to represent the charged group. In this project we have developed a reliable model with less parameterization to model the interaction of the monopole with the solvent. The importance of calculating the Henry’s constant is its utility in modeling the gas pKa, non-aqueous pKa, log Kow of charged species, and log D. This modeling concept has been applied to calculate the single proton transfer energy in various solvents and is used in modeling gas and non-aqueous pKa in SPARC.