Abstract
The 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.
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Rayne, S., Forest, K. Benchmarking the SPARC software program for estimating solubilities of naphthalene and anthracene in organic solvents. Nat Prec (2011). https://doi.org/10.1038/npre.2011.6648.1
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DOI: https://doi.org/10.1038/npre.2011.6648.1
