Interaction

curated

Interaction Scheme

Molecule

Untitled
1-Butanol

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1220.0 ± 50.0 M-1
Kd =
logKa = 3.09 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -17.62 ± 0.1 -4.21 ± 0.02
ΔH = -30.3 ± 0.3 -7.24 ± 0.07
-TΔS = 12.7 ± 0.3 3.04 ± 0.07
J mol-1 K-1 cal mol-1 K-1
ΔS = -42.6 ± 1.0 -10.2 ± 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
Export: BibTex | RIS | EndNote
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
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-Butanol (0.01639344262295082 M) and CB6 (0 — 0.03278688524590164 M).