Theoretical characterization of gas-liquid chromatographic stationary phases with quantum chemical descriptors was written by Hoffmann, Eufrozina A.;Fekete, Zoltan A.;Rajko, Robert;Palinko, Istvan;Koertvelyesi, Tamas. And the article was included in Journal of Chromatography A in 2009.COA of Formula: C28H38O19 This article mentions the following:
Quant. structure-property relation (QSPR) solvent model was developed for the McReynolds constants (prototypical solutes) on 36 gas-liquid chromatog. stationary phases. PM6 semiempirical quantum chem. calculations combined with conductor-like screening model (COSMO) was used. From 276 descriptors considered, forward stepwise variable selection, followed by best subset selection, yielded linear regression models containing six purely quantum chem. and two hybrid, topol. based descriptors. Internal (leave-one-out and bootstrap) as well as external validation methods confirmed the predictive power of these structure-driven models across all 10 McReynolds constants, with 40 Kovats-index units overall root-mean-square prediction error estimate In the experiment, the researchers used many compounds, for example, (2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(((2S,3S,4R,5R)-3,4-diacetoxy-2,5-bis(acetoxymethyl)tetrahydrofuran-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate (cas: 126-14-7COA of Formula: C28H38O19).
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(((2S,3S,4R,5R)-3,4-diacetoxy-2,5-bis(acetoxymethyl)tetrahydrofuran-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate (cas: 126-14-7) belongs to tetrahydrofuran derivatives. THF (Tetrahydrofuran) is water-miscible and has a low viscosity making it a highly versatile solvent used in a variety of industries. THF (Tetrahydrofuran) is also used as a starting material for the synthesis of poly(tetramethylene ether) glycol (PTMG), etc.COA of Formula: C28H38O19
Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem