Interaction

curated

Interaction Scheme

Molecule

Bicyclo 2.2.1 heptan 2 yl%29acetate
bicyclo[2.2.1]heptan-2-yl)acetate

Host

Beta cd
β-CD

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1880.0 ± 330.0 M-1
Kd =
logKa = 3.27 ± 0.08
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -18.69 ± 0.44 -4.47 ± 0.11
ΔH = -17.95 ± 0.83 -4.29 ± 0.2
-TΔS = -0.71 ± 1.3 -0.17 ± 0.31
J mol-1 K-1 cal mol-1 K-1
ΔS = 2.4 ± 4.4 0.6 ± 1.0
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 phosphate buffer with NaCl & urea, pH 8.6
Solvents water
Additives urea 8000.0 mM
sodium chloride 100.0 mM
phosphate 50.0 mM
Source of Concentration real
Total concentration 8150.0 mM
pH 8.6
Please find here information about the dataset this interaction is part of.
Citation:

A. E. Kaifer, L. A. Godínez, L. Schwartz, C. M. Criss, SupraBank 2024, Thermodynamic Studies on the Cyclodextrin Complexation of Aromatic and Aliphatic Guests in Water and Water−Urea Mixtures. Experimental Evidence for the Interaction of Urea with Arene Surfaces (dataset). https://doi.org/10.34804/supra.2021092880

Link: https://doi.org/10.34804/supra.2021092880
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

L. A. Godínez, L. Schwartz, C. M. Criss, A. E. Kaifer, J. Phys. Chem. B 1997, 101, 3376–3380.

Link: https://doi.org/10.1021/jp970359i
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of bicyclo[2.2.1]heptan-2-yl)acetate (0.010638297872340425 M) and β-CD (0 — 0.02127659574468085 M).