Interaction Scheme
Molecule
1-Propylamine
Host
CB6
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.55⋅105 | ± 9000.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -29.63 | ± 0.14 | -7.08 | ± 0.03 |
| ΔH | = | -19.3 | ± 0.3 | -4.61 | ± 0.07 |
| -TΔS | = | -10.3 | ± 0.3 | -2.46 | ± 0.07 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 34.5 | ± 1.0 | 8.3 | ± 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: | cell | ||
Detailed information about the solvation.
| Solvent System | Buffer System | 50 mM citrate pH-3.1 |
| Solvents | water | 100.0 % |
| Additives | citric acid | 44.1 mM |
| Trisodium citra... | 5.9 mM | |
| Source of Concentration | estimated | |
| Total concentration | 50.0 mM | |
| pH | 3.1 |
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-Propylamine (0.00012903225806451613 M) and CB6 (0 — 0.00025806451612903227 M).
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