Interaction

curated

Interaction Scheme

Molecule

Untitled
1-propanol

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 710.0 ± 30.0 M-1
Kd =
logKa = 2.85 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -16.28 ± 0.1 -3.89 ± 0.02
ΔH = -22.5 ± 0.2 -5.38 ± 0.05
-TΔS = 6.2 ± 0.2 1.48 ± 0.05
J mol-1 K-1 cal mol-1 K-1
ΔS = -20.8 ± 0.7 -5.0 ± 0.2
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water
Additives sodium chloride 50.0 mM
Total concentration 50.0 mM
Please find here information about the dataset this interaction is part of.
Citation:

M. V. Rekharsky, Y. Inoue, K. Kim, Y. H. Ko, N. Selvapalam, SupraBank 2024, Complexation Thermodynamics of Cucurbit[6]uril with Aliphatic Alcohols, Amines, and Diamines (dataset). https://doi.org/10.34804/supra.20210928377

Link: https://doi.org/10.34804/supra.20210928377
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. V. Rekharsky, Y. H. Ko, N. Selvapalam, K. Kim, Y. Inoue, Supramolecular Chemistry 2007, 19, 39–46.

Link: https://doi.org/10.1080/10610270600915292
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-propanol (0.028169014084507043 M) and CB6 (0 — 0.056338028169014086 M).