Interaction Scheme
Molecule
1-Hexanol
Host
CB6
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 510.0 | ± 35.46 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -15.45 | ± 0.17 | -3.69 | ± 0.04 |
| ΔH | = | -3.0 | ± 0.6 | -0.72 | ± 0.14 |
| -TΔS | = | -12.4 | ± 0.8 | -2.96 | ± 0.19 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 41.6 | ± 2.7 | 9.9 | ± 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 |
| Export: | BibTex | RIS | EndNote |
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 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-Hexanol (0.0392156862745098 M) and CB6 (0 — 0.0784313725490196 M).
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