Interaction

curated

Interaction Scheme

Molecule

1 propylamine
1-Propylamine

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.22⋅104 M-1
Kd =
logKa = 4.09
T 40.0 °C ≈ 313 K
Energy kJ mol-1 kcal mol-1
ΔG = -24.5 -5.86
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water 50.0 %
Formic acid 50.0 %
Please find here information about the dataset this interaction is part of.
Citation:

W. L. Mock, N. Y. Shih, SupraBank 2024, Host-guest binding capacity of cucurbituril (dataset). https://doi.org/10.34804/supra.20230623473

Link: https://doi.org/10.34804/supra.20230623473
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

W. L. Mock, N. Y. Shih, J. Org. Chem. 1983, 48, 3618–3619.

Link: https://doi.org/10.1021/jo00168a069
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-Propylamine (0.001639344262295082 M) and CB6 (0 — 0.003278688524590164 M).