Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Chloroform and 1,2-dichloroethane Based on the Abraham Model Page: 9
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All regression analyses were performed using SPSS statistical software. Both Eqn. 11
and 12 are statistically very good with standard deviations of 2.10 and 2.19 kJ/mole for a
data set that covers a range of 106.89 kJ/mole. See Figure 1 for a plot of the calculated
values of AHSolv,CFM based on Eqn. 11 against the observed values. Equation 11 is
slightly the better equation statistically, and from a thermodynamic standpoint Eqn. 11 is
the enthalpic temperature derivative of the Abraham model's gas-to-condensed phase
transfer equation. Equation 12 might be more useful in some predictive applications in
instances where the L-descriptor is not known. Equation 12 uses the McGowan volume,
V-descriptor, which is easily calculable from the individual atomic sizes and numbers of
bonds in the molecule . To our knowledge, equations 11 and 12 are the first
expressions that allow one to predict the enthalpy of solvation of gaseous solutes in
In order to assess the predictive ability of Eqn. 11 we divided the 100 data points
into a training set and a test set by allowing the SPSS software to randomly select half of
the experimental data points. The selected data points became the training set and the
compounds that were left served as the test set. Analysis of the experimental data in the
training set gave
AHSolV,CFM (kJ/mole) = - 6.291(0.775) + 7.456(1.008) E - 13.902(1.237) S - 4.694(2.179)
A - 15.674(1.082) B-8.734(0.168) L (13)
(with N = 50, SD = 1.66, R2 = 0.988, R2adj = 0.987, F = 746.1)
The training set equation, Eqn. 13, was then used to predict AHSol,CFM for the 50
compounds in the test set. Comparison of the predicted and observed values gave SD =
2.24, Average Absolute Error (AAE) = 1.60 and an Average Error (AE) = - 0.3705.
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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/m1/9/: accessed March 19, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.