Partition coefficients of organics between water and carbon dioxide revisited: Correlation with solute molecular descriptors and solvent cohesive properties
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081715%3A_____%2F16%3A00464570" target="_blank" >RIV/68081715:_____/16:00464570 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.est.6b03210" target="_blank" >http://dx.doi.org/10.1021/acs.est.6b03210</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.est.6b03210" target="_blank" >10.1021/acs.est.6b03210</a>
Alternative languages
Result language
angličtina
Original language name
Partition coefficients of organics between water and carbon dioxide revisited: Correlation with solute molecular descriptors and solvent cohesive properties
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CB - Analytical chemistry, separation
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA16-03749S" target="_blank" >GA16-03749S: Supercritical water as a tool for new options in capillary separation methods</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Environmental Science and Technology
ISSN
0013-936X
e-ISSN
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Volume of the periodical
50
Issue of the periodical within the volume
23
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
12857-12863
UT code for WoS article
000389557100038
EID of the result in the Scopus database
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