Partition coefficients of organics between water and carbon dioxide revisited: Correlation with solute molecular descriptors and solvent cohesive properties

0464570 - ÚIACH 2017 RIV US eng J - Článek v odborném periodiku
Roth, Michal
Partition coefficients of organics between water and carbon dioxide revisited: Correlation with solute molecular descriptors and solvent cohesive properties.
Environmental Science and Technology. Roč. 50, č. 23 (2016), s. 12857-12863. ISSN 0013-936X. E-ISSN 1520-5851
Grant CEP: GA ČR(CZ) GA16-03749S
Institucionální podpora: RVO:68081715
Klíčová slova: partitioning between water and supercritical CO2 * organic solutes * K-factor modeling * linear solvation energy relationship
Kód oboru RIV: CB - Analytická chemie, separace
Impakt faktor: 6.198, rok: 2016

High-pressure phase behavior of systems containing water, carbon dioxide and organics has been important in several environment- and energy-related fields including carbon capture and storage, CO2 sequestration and CO2-assisted enhanced oil recovery. Here, partition coefficients (K-factors) of organic solutes between water and supercritical carbon dioxide have been correlated with extended linear solvation energy relationships (LSERs). In addition to the Abraham molecular descriptors of the solutes, the explanatory variables also include the logarithm of solute vapor pressure, the solubility parameters of carbon dioxide and water, and the internal pressure of water. This is the first attempt to include also the properties of water as explanatory variables in LSER correlations of K-factor data in CO2–water–organic systems. Increasing values of the solute hydrogen bond acidity, the solute hydrogen bond basicity, the solute dipolarity/polarizability, the internal pressure of water and the solubility parameter of water all tend to reduce the K-factor, that is, to favor the solute partitioning to the water-rich phase. On the contrary, increasing values of the solute characteristic volume, the solute vapor pressure and the solubility parameter of CO2 tend to raise the K-factor, that is, to favor the solute partitioning to the CO2-rich phase.
Trvalý link: http://hdl.handle.net/11104/0263428