Benchmarking the SPARC software

program for estimating solubilities of naphthalene and anthracene in organic solvents Sierra Raynea, * and Kaya Forestb The solubility of polyaromatic hydrocarbons (PAHs) and their derivatives in organic solvents is of substantial interest for the upstream and downstream petroleum sectors [1-4]. Knowledge of this physico-chemical property helps guide the development and optimization of existing and proposed extraction and processing operations. In addition to extensive experimental work determining the solubilities of various PAHs (see, e.g., ref. [5-21]), a number of studies have developed quantitative structure-property relationships (QSPRs) and employed associated software programs (see, e.g., ref. [22-28]) for predicting the solubility of these compounds in a wide range of solvent systems. To date, despite its broad applications towards predicting the partitioning behavior and reactivity of various organic compounds, the SPARC software program [29-36] has not been previously benchmarked for its capacity to estimate the solubility of representative PAHs in organic solvents. Consequently, 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. Fig. 1. Structures of naphthalene (1) and anthracene (2). Mole fraction solubilities (log10 ΧAsat) of 1 and 2 were estimated using SPARC (August 2011 release w4.6.1646-s4.6.1646