Benchmarking the SPARC software program for estimating solubilities of naphthalene and anthracene in organic solvents

Sierra Rayne,Kaya Forest

doi:10.1038/npre.2011.6648.1

Abstract

AbstractThe SPARC software program was benchmarked for calculating the solubilities of two representative polyaromatic hydrocarbons (PAHs), naphthalene and anthracene, in a range of organic solvents at various temperatures. Although SPARC was able to reasonably approximate the solubilities of naphthalene in some organic solvents, gross errors were obtained for other solvents. For anthracene, poor prediction performance was observed in all solvents considered. Overall, the results suggest that SPARC is currently not suitable for accurately predicting the solubilities of representative PAHs relevant for the petroleum sector in various organic solvents.

Highlights

The solubility of polyaromatic hydrocarbons (PAHs) and their derivatives in organic solvents is of substantial interest for the upstream and downstream petroleum sectors [1,2,3,4]
Despite its broad applications towards predicting the partitioning behavior and reactivity of various organic compounds, the SPARC software program [29,30,31,32,33,34,35,36] has not been previously benchmarked for its capacity to estimate the solubility of representative PAHs in organic solvents
In the current work we investigate the ability of SPARC to predict the solubilities of naphthalene (1) and anthracene (2) (Figure 1) in a range of organic solvents at various temperatures

Summary

Introduction

The solubility of polyaromatic hydrocarbons (PAHs) and their derivatives in organic solvents is of substantial interest for the upstream and downstream petroleum sectors [1,2,3,4]. Despite its broad applications towards predicting the partitioning behavior and reactivity of various organic compounds, the SPARC software program [29,30,31,32,33,34,35,36] has not been previously benchmarked for its capacity to estimate the solubility of representative PAHs in organic solvents. In the current work we investigate the ability of SPARC to predict the solubilities of naphthalene (1) and anthracene (2) (Figure 1) in a range of organic solvents at various temperatures.

Results

Conclusion