Interaction

curated

Interaction Scheme

Molecule

Untitled
1,4-Butandiol

Host

Scx4
sCx4

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 19.05 ± 5.33 M-1
Kd =
logKa = 1.28 ± 0.12
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -7.31 ± 0.71 -1.75 ± 0.17
ΔH = -4.4 ± 1.0 -1.05 ± 0.24
-TΔS = -2.8 ± 1.7 -0.67 ± 0.41
J mol-1 K-1 cal mol-1 K-1
ΔS = 9.4 ± 5.7 2.2 ± 1.4
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 Single Solvent
Solvent water
pH 7.5
Please find here information about the dataset this interaction is part of.
Citation:

F. Perret, J. Morel, N. Morel-Desrosiers, SupraBank 2024, Thermodynamics of the Complexation of the p-Sulfonatocalix[4]arene with Simple Model Guests in Water: a Microcalorimetric Study (dataset). https://doi.org/10.34804/supra.2021092853

Link: https://doi.org/10.34804/supra.2021092853
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

F. Perret, J.-P. Morel, N. Morel-Desrosiers, Supramolecular Chemistry 2003, 15, 199–206.

Link: https://doi.org/10.1080/1061027031000078275
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,4-Butandiol (1.0498687664041995 M) and sCx4 (0 — 2.099737532808399 M).