Application of Quantum Chemical Approximations to Environmental Problems: Prediction of Water Solubility for Nitro Compounds
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چکیده
Same as Report (SAR) 18. NUMBER
منابع مشابه
Application of quantum chemical approximations to environmental problems: prediction of water solubility for nitro compounds.
Water solubility values for 27 nitro compounds with experimentally measured values were computed using the conductor-like screening model for real solvent (COSMO-RS) based on the density functional theory and COSMO technique. We have found that the accuracy of the COSMO-RS approach for prediction of water solubility of liquid nitro compounds is impressively high (the errors are lower than 0.1 L...
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