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A shake-flask method was employed to determine the water solubility (−lgSw) and n-octanol/water partition coefficient (lgKow) of 20 substituted phenols at 298.15 K. And optimized calculation was carried out at B3LYP/6-311G** level with DFT method. Afterwards the obtained parameters were taken as theoretical descriptors to establish the QSPR models for predicting −lgSw and lgKow, in which the conventional...
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