Infinite dilution activity coefficients from Ab initio solvation calculations
Journal
AIChE Journal
Journal Volume
45
Journal Issue
12
Pages
2606-2618
Date Issued
1999
Author(s)
Abstract
A Group Contribution Solvation (GCS) model was developed to calculate infinite dilution activity coefficients (γ∞) based on modern computational chemistry. The GCS model results in an average error of 7% in γ∞ for the limited number of data points among water, n-hexane, acetonitrile and n-octanol, whereas the errors are 47% and 52% with the UNIFAC model and the modified UNIFAC model, respectively. GCS was also used to calculate infinite dilution partition coefficients, which can be used to determine how a dilute solute partitions between two solvents. Solutes were examined in three different liquid-liquid systems: water/n-hexane, water/acetonitrile, and water/n-octanol. With GCS, the average errors are 22% (for 18 solutes), 18% (for 14 solutes) and 14% (for 15 solutes) for these solvent systems, while comparable errors are 237%, 286% and 226% with UNIFAC; and 342%, 414% and 306% with modified UNIFAC. The GCS model is a powerful new tool to predict the octanol-water partition coefficients. A Group Contribution Solvation (GCS) model was developed to calculate infinite dilution activity coefficients (γ(∞)) based on modem computational chemistry. The GCS model results in an average error of 7% in γ(∞) for the limited number of data points among water, n-hexane, acetonitrile and n- octanol, whereas the errors are 47% and 52% with the UNIFAC model and the modified UNIFAC model, respectively. GCS was also used to calculate infinite dilution partition coefficients, which can be used to determine how a dilute solute partitions between two solvents. Solutes were examined in three different liquid-liquid systems: water/n-hexane, water/acetonitrile, and water/n-octanol. With GCS, the average errors are 22% (for 18 solutes), 18% (for 14 solutes) and 14% (for 15 solutes) for these solvent systems, while comparable errors are 237%, 286% and 226% with UNIFAC; and 342%, 414% and 306% with modified UNIFAC. The GCS model is a powerful new tool to predict the octanol-water partition coefficients.
SDGs
Type
journal article