Interaction

curated

Interaction Scheme

Molecule

Untitled
Hexanoic acid

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 590.0 ± 54.31 M-1
Kd =
logKa = 2.77 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -15.82 ± 0.23 -3.78 ± 0.05
ΔH = -1.1 ± 0.5 -0.26 ± 0.12
-TΔS = -14.6 ± 0.8 -3.49 ± 0.19
J mol-1 K-1 cal mol-1 K-1
ΔS = 49.0 ± 2.7 11.7 ± 0.6
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 50.0 %
Formic acid 50.0 %
Please find here information about the dataset this interaction is part of.
Citation:

H. Buschmann, E. Schollmeyer, K. Jansen, SupraBank 2024, Cucurbituril as host molecule for the complexation of aliphatic alcohols, acids and nitriles in aqueous solution (dataset). https://doi.org/10.34804/supra.20210928247

Link: https://doi.org/10.34804/supra.20210928247
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H.-J. Buschmann, K. Jansen, E. Schollmeyer, Thermochimica Acta 2000, 346, 33–36.

Link: https://doi.org/10.1016/S0040-6031(99)00407-4
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Hexanoic acid (0.03389830508474576 M) and CB6 (0 — 0.06779661016949153 M).