Interaction

curated

Interaction Scheme

Molecule

Untitled
1-Pentanol

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 410.0 ± 20.0 M-1
Kd =
logKa = 2.61 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -14.91 ± 0.12 -3.56 ± 0.03
ΔH = -24.1 ± 0.3 -5.76 ± 0.07
-TΔS = 9.2 ± 0.3 2.2 ± 0.07
J mol-1 K-1 cal mol-1 K-1
ΔS = -30.9 ± 1.0 -7.4 ± 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 100.0 %
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-Pentanol (0.04878048780487805 M) and CB6 (0 — 0.0975609756097561 M).