Calculation of Abraham model L-descriptor and standard molar enthalpies of vaporization and sublimation for C9 - C26 mono-alkyl alkanes and polymethyl alkanes

Tirumala, Priya; Huang, Jennifer; Eddula, Shrika; Jiang, Carina; Xu, Angelina; Liu, Grace; Acree, William E.; Abraham, Michael H.

doi:10.17628/ecb.2020.9.317-328

Cited by 4 publications

(1 citation statement)

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“…Additional experimental measurements are also needed for testing the limitations and applications of new predictive methods. To aid in future endeavors, we have recently reported solute descriptors for an additional 174 monomethyl branched alkanes [63], for an additional 127 C 9 -C 26 mono-alkyl alkanes and polymethyl alkanes [64], for an additional 33 linear C 7 -C 14 alkynes [65], and for several important active pharmaceutical ingredients and intermediates [23,[66][67][68]. Abraham model correlations have also been recently determined for two practical partitioning systems, water-methyl ethyl ketone (MEK) [21] and water-methyl isobutyl ketone (MIBK) [22], and for solute transfer into isopropyl acetate [69], anisole [70] and cyclohexanol [71].…”

Section: Introductionmentioning

confidence: 99%

Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data

Sinha

Yang

et al. 2022

Liquids

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Abraham model L solute descriptors have been determined for 149 additional C11 to C42 monomethylated and polymethylated alkanes based on published Kovat’s retention indices based upon gas–liquid chromatographic measurements. The calculated solute descriptors, in combination with previously published Abraham model correlations, can be used to predict a number of very important chemical and thermodynamic properties including partition coefficients, molar solubility ratios, gas–liquid chromatographic and HPLC retention data, infinite dilution activity coefficients, molar enthalpies of solvation, standard molar vaporization and sublimation at 298 K, vapor pressures, and limiting diffusion coefficients. The predictive computations are illustrated by estimating both the standard molar enthalpies of sublimation and the enthalpies of solvation in benzene for the monomethylated and polymethylated alkanes considered in the current study.

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