Interaction

uncurated

Interaction Scheme

Molecule

Untitled
p-Toluic acid

c ≈ 0.0 — 130.0 µM

Host

Temoa
TEMOA

c = 150.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.75⋅104 ± 1434.0 M-1
Kd =
logKa = 4.89 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.91 ± 0.05 -6.67 ± 0.01
ΔH = -59.64 ± 3.18 -14.25 ± 0.76
-TΔS = 31.73 ± 3.13 7.58 ± 0.75
J mol-1 K-1 cal mol-1 K-1
ΔS = -106.4 ± 10.5 -25.4 ± 2.5
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 1200.0 𝜇M    syringe
cpartner = 150.0 𝜇M    cell
Vinit = 2.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-11.5
Solvents water
Additives Disodium phosph... 7.2 mM
Trisodium phosp... 2.7 mM
Source of Concentration
Total concentration 10.0 mM
pH 11.5
Please find here information about the dataset this interaction is part of.
Citation:

B. C. Gibb, H. Ashbaugh, P. Suating, N. Ernst, B. Alagbe, H. Skinner, J. Mague, SupraBank 2025, On the Nature of Guest Complexation in Water: Triggered Wetting–Water-Mediated Binding (dataset). https://doi.org/10.34804/supra.20220422427

Link: https://doi.org/10.34804/supra.20220422427
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

P. Suating, N. E. Ernst, B. D. Alagbe, H. A. Skinner, J. T. Mague, H. S. Ashbaugh, B. C. Gibb, J. Phys. Chem. B 2022, DOI 10.1021/acs.jpcb.2c00628.

Link: https://doi.org/10.1021/acs.jpcb.2c00628
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of p-Toluic acid (0.00025796465884173866 M) and TEMOA (0 — 0.0005159293176834773 M).