Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Chloroform and 1,2-dichloroethane Based on the Abraham Model Page: 8
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AHsolv correlations based on Eqn. 10, which uses the McGowan volume, V-descriptor,
which is more readily available than the L-descriptor. The V-descriptor is easily
calculable from the individual atomic sizes and numbers of bonds in the molecule .
Molecular descriptors for all of the compounds considered in the present study are
tabulated in Tables 1 and 2. The numerical values of the solute descriptors came from
our solute descriptor database, which now contains values for more than 4000 different
organic and organometallic compounds. The descriptors were obtained exactly as
described before, using various types of experimental data, including water to organic
solvent partitions, solubility and chromatographic data .
Results and Discussion
We have assembled in Table 1 values of AHSol,CFM for 100 gaseous solutes
dissolved in chloroform covering a reasonably wide range of compound type and
descriptor values. Analysis of the experimental data yielded the following correlation
AHSolV,CFM (kJ/mole)= - 6.516(0.701) + 8.628(0.936) E - 13.956(1.160) S -
2.712(1.666) A - 17.334(0.958) B - 8.739(0.158) L (11)
(with N = 100, SD = 2.10, R2 = 0.982, R2adj = 0.981, F = 1049.5)
AHSol,CFM (kJ/mole) = - 0.425(0.829) - 0.844(0.916)E - 20.735(1.251)S -
5.817(1.753)A - 16.434(1.003)B- 31.039(0.587)V (12)
(with N = 100, SD = 2.19, R2 = 0.981, R2adj = 0.980, F = 964.5)
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Mintz, Christina; Burton, Katherine; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.). Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Chloroform and 1,2-dichloroethane Based on the Abraham Model, article, September 15, 2007; [Amsterdam, Netherlands]. (digital.library.unt.edu/ark:/67531/metadc155628/m1/8/: accessed April 19, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.