Interaction

curated

Interaction Scheme

Molecule

Untitled
1-propanol

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 120.0 ± 15.0 M-1
Kd =
logKa = 2.08 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -11.87 ± 0.31 -2.84 ± 0.07
ΔH = -16.8 ± 0.2 -4.02 ± 0.05
-TΔS = 4.9 ± 0.5 1.17 ± 0.12
J mol-1 K-1 cal mol-1 K-1
ΔS = -16.4 ± 1.7 -3.9 ± 0.4
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 100.0 %
Additives RUBIDIUM 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 (0.16666666666666666 M) and CB6 (0 — 0.3333333333333333 M).