Interaction Scheme
Molecule
Cyclohexaneacetic acid
c = 113000.0 µM
Host
β-CD
c = 1540.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1270.0 | ± 60.0 | M-1 |
| Kd = | 787 | ± 37 | µM |
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -17.72 | ± 0.12 | -4.24 | ± 0.03 |
| ΔH | = | -4.93 | ± 0.07 | -1.18 | ± 0.02 |
| -TΔS | = | -12.8 | ± 0.1 | -3.06 | ± 0.02 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 42.9 | ± 0.3 | 10.3 | ± 0.1 |
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 | Buffer System | 50 mM phosphate pH-6.9 |
| Solvents | water | 100.0 % |
| Additives | Disodium hydrog... | 25.0 mM |
| Sodium dihydrog... | 25.0 mM | |
| Source of Concentration | real | |
| Total concentration | 50.0 mM | |
| pH | 6.9 |
Please find here information about the dataset this interaction is part of.
| Citation: |
Y. Inoue, M. Rekharsky, SupraBank 2025, Chiral Recognition Thermodynamics of β-Cyclodextrin: The Thermodynamic Origin of Enantioselectivity and the Enthalpy−Entropy Compensation Effect (dataset). https://doi.org/10.34804/supra.20210928379 |
| Link: | https://doi.org/10.34804/supra.20210928379 |
| Export: | Bibtex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
M. Rekharsky, Y. Inoue, J. Am. Chem. Soc. 2000, 122, 4418–4435. |
| Link: | https://doi.org/10.1021/ja9921118 |
| Export: | Bibtex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Cyclohexaneacetic acid (0.015748031496062992 M) and β-CD (0 — 0.031496062992125984 M).
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