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Prediction of C60Solubilities from Solvent Molecular Structures
Journal of chemical information and computer sciences
Models predicting fullerene solubility in 96 solvents at 298 K were developed using multiple linear regression and feed-forward computational neural networks (CNN). The data set consisted of a diverse set of solvents with solubilities ranging from -3.00 to 2.12 log (solubility) where solubility ) (1 × 10 4 )(mole fraction of C 60 in saturated solution). Each solvent was represented by calculated molecular structure descriptors. A pool of the best linear models, as determined by rms error, wasdoi:10.1021/ci000140s pmid:11277731 fatcat:t6tyvaivvrfvdgcysdntlsumja