Interaction Scheme
Molecule
METHYL PHENYLACETATE
Host
syn amine naphthotube
c = 50.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 869.0 | ± 167.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -16.78 | ± 0.48 | -4.01 | ± 0.11 |
| ΔH | = | -14.8 | ± 1.9 | -3.54 | ± 0.45 |
| -TΔS | = | -1.9 | ± 2.0 | -0.45 | ± 0.48 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 6.4 | ± 6.7 | 1.5 | ± 1.6 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | VP-ITC | ||
| Molecule: | syringe | ||
| cpartner | = | 50.0 𝜇M cell | |
Detailed information about the solvation.
| Solvent System | Buffer System | 50mM acetate buffer |
| Solvents | water | |
| Source of Concentration | ||
| Total concentration | 50.0 mM | |
| pH | 5.8 |
Please find here information about the dataset this interaction is part of.
| Citation: |
X. Huang, X. Wang, M. Quan, H. Yao, H. Ke, W. Jiang, SupraBank 2023, Biomimetic Recognition and Optical Sensing of Carboxylic Acids in Water by Using a Buried Salt Bridge and the Hydrophobic Effect (dataset). https://doi.org/10.34804/supra.20230720484 |
| Link: | https://doi.org/10.34804/supra.20230720484 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
X. Huang, X. Wang, M. Quan, H. Yao, H. Ke, W. Jiang, Angew. Chem. Int. Ed. 2020, 60, 1929–1935. |
| Link: | https://doi.org/doi.org/10.1002/anie.202012467 |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of METHYL PHENYLACETATE (0.023014959723820484 M) and syn amine naphthotube (0 — 0.04602991944764097 M).
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