Journal
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
Volume 22, Issue 12, Pages 1193-1197Publisher
JOHN WILEY & SONS LTD
DOI: 10.1002/poc.1576
Keywords
ionic liquids; liquid density; property estimation; quantitative structure-property relationships
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Densities of ionic liquids have been estimated using a quantitative structure-property relationship (QSPR) method that involved 11 molecular descriptors. Density data of 238 experimental data sets for 163 ionic liquids (3020 data points) were used to obtain the QSPR model for a wide range of temperatures and pressures: 258-393 K and 0.09-207 MPa. Results show that the QSPR model to estimate the liquid density (R(2) = 0.9307; AARD = 2.00) is accurate enough and gives lower deviations than any other similar QSPR model currently available in the literature. Copyright (C) 2009 John Wiley & Sons, Ltd.
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