Table 8.
Shown are the calculated and experimental absolute standard state solubility free energies for the n-alkylamides from acetamide to octanamide (kcal/mol) based on summing and . The
n-Alkylamide |
|
Log (S)a |
|||||||||
---|---|---|---|---|---|---|---|---|---|---|---|
Calc. | Expt. | Error | Calc. | Expt. | Error | ||||||
Acetamide | 10.9 | −10.3 | 0.6 | −0.18 | 0.8 | 1.0 | 1.2 | 0.3 | |||
Propanamide | 8.5 | −8.3 | 0.1 | 0.9 | |||||||
Butanamide | 10.5 | −10.5 | 0.0 | −0.27 | 0.3 | 0.2 | 0.4 | 0.2 | |||
Pentanamide | 11.2 | −9.7 | 1.5 | 0.14 | 1.4 | −1.1 | −0.1 | 1.0 | |||
Hexanamide | 12.0 | −9.4 | 2.6 | 0.80 | 1.8 | −1.9 | −0.6 | 1.3 | |||
Heptanamide | 13.0 | −9.5 | 3.5 | −2.6 | |||||||
Octanamide | 14.4 | −9.4 | 5.0 | −3.6 | |||||||
Mean | 1.1 | 0.7 |
Solubility (S) in units of mol/L is calculated from where ΔGexcess was given in Table 5, kB is the Boltzmann constant and T is temperature (298°K).