Interaction

curated

Interaction Scheme

Molecule

Untitled
3-methylphenylacetate

Host

Beta cd
β-CD

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 11.9 ± 1.4 M-1
Kd =
logKa = 1.08 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -6.14 ± 0.29 -1.47 ± 0.07
ΔH = -11.5 ± 1.1 -2.75 ± 0.26
-TΔS = 5.4 ± 0.35 1.29 ± 0.08
J mol-1 K-1 cal mol-1 K-1
ΔS = -18.1 ± 1.2 -4.3 ± 0.3
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:

M. V. Rekharsky, M. P. Mayhew, R. N. Goldberg, P. D. Ross, Y. Yamashoji, Y. Inoue, SupraBank 2024, Thermodynamic and Nuclear Magnetic Resonance Study of the Reactions of α- and β-Cyclodextrin with Acids, Aliphatic Amines, and Cyclic Alcohols (dataset). https://doi.org/10.34804/supra.2021092835

Link: https://doi.org/10.34804/supra.2021092835
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. V. Rekharsky, M. P. Mayhew, R. N. Goldberg, P. D. Ross, Y. Yamashoji, Y. Inoue, J. Phys. Chem. B 1997, 101, 87–100.

Link: https://doi.org/10.1021/jp962715n
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 3-methylphenylacetate (1.680672268907563 M) and β-CD (0 — 3.361344537815126 M).