Experimental Thermodynamic Properties of 1-Butyl-2-methylpyridinium Tetrafluoroborate [b2mpy][BF4] with Water and with Alkan-1-ol and Their Interpretation with the COSMO-RS Methodology Export

@article{citeulike:3989923, abstract = {This work provides experimental data on liquid−liquid equilibria in the range 288−328 K and data of HmE and VmE at temperatures of 298.15 and 318.15 K, for binary mixtures corresponding to 1-butyl-2-methylpyridinium tetrafluoroborate, [b2mpy][BF4], with alkanols (methanol to pentan-1-ol) and water. The [b2mpy][BF4] is completely miscible in water, and all the mixtures give positive values of HmE and VmE, giving increasing values of excess quantities with temperature. For mixtures with alkanols, values of HmE > 0 are obtained with VmE < 0, endothermic effects accompanied by contraction, with temperature changes represented by (dHmE/dT)p > 0 and (dVmE/dT)p > 0. Experimental data are correlated with a suitable equation and are presented together with those obtained in previous works for another two isomers, [b3mpy][BF4] and [b4mpy][BF4], and the properties of all of them are compared and discussed along with their behavior. The quantum-chemical method COSMO-RS is applied for the first time to predict excess properties of these mixtures containing ionic liquids, and the results show a significant contribution of hydrogen bond interactions in the behavior of the mixtures studied here, generically referred to as [bXmpy][BF4] (X = 2, 3, 4) + H2O or + CvH2v+1(OH) (v = 1−5).}, author = {Navas, Ana and Ortega, Juan and Vreekamp, Remko and Marrero, Elena and Palomar, José}, citeulike-article-id = {3989923}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/ie8009878}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/ie8009878}, day = {4}, doi = {10.1021/ie8009878}, journal = {Industrial \& Engineering Chemistry Research}, keywords = {alcohols, cosmo-rs, properties, rtil, thermodynamic, water}, month = {March}, number = {5}, pages = {2678--2690}, posted-at = {2009-06-03 11:33:11}, priority = {2}, title = {Experimental Thermodynamic Properties of 1-Butyl-2-methylpyridinium Tetrafluoroborate [b2mpy][BF4] with Water and with Alkan-1-ol and Their Interpretation with the COSMO-RS Methodology}, url = {http://dx.doi.org/10.1021/ie8009878}, volume = {48}, year = {2009} }

TY - JOUR ID - citeulike:3989923 L3 - citeulike-article-id:3989923 N2 - This work provides experimental data on liquid−liquid equilibria in the range 288−328 K and data of HmE and VmE at temperatures of 298.15 and 318.15 K, for binary mixtures corresponding to 1-butyl-2-methylpyridinium tetrafluoroborate, [b2mpy][BF4], with alkanols (methanol to pentan-1-ol) and water. The [b2mpy][BF4] is completely miscible in water, and all the mixtures give positive values of HmE and VmE, giving increasing values of excess quantities with temperature. For mixtures with alkanols, values of HmE > 0 are obtained with VmE < 0, endothermic effects accompanied by contraction, with temperature changes represented by (dHmE/dT)p > 0 and (dVmE/dT)p > 0. Experimental data are correlated with a suitable equation and are presented together with those obtained in previous works for another two isomers, [b3mpy][BF4] and [b4mpy][BF4], and the properties of all of them are compared and discussed along with their behavior. The quantum-chemical method COSMO-RS is applied for the first time to predict excess properties of these mixtures containing ionic liquids, and the results show a significant contribution of hydrogen bond interactions in the behavior of the mixtures studied here, generically referred to as [bXmpy][BF4] (X = 2, 3, 4) + H2O or + CvH2v+1(OH) (v = 1−5). IS - 5 JF - Industrial & Engineering Chemistry Research EP - 2690 TI - Experimental Thermodynamic Properties of 1-Butyl-2-methylpyridinium Tetrafluoroborate [b2mpy][BF4] with Water and with Alkan-1-ol and Their Interpretation with the COSMO-RS Methodology VL - 48 SP - 2678 KW - alcohols KW - cosmo-rs KW - properties KW - rtil KW - thermodynamic KW - water AU - Navas, Ana AU - Ortega, Juan AU - Vreekamp, Remko AU - Marrero, Elena AU - Palomar, José PY - 2009/03/04/ UR - http://dx.doi.org/10.1021/ie8009878 ER -