Interaction Scheme

Molecule

1 propylamine
1-Propylamine

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.56⋅105 ± 9000.0 M-1
Kd =
logKa = 5.19 ± 0.03
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -29.64 ± 0.14 -7.08 ± 0.03
ΔH = -18.9 ± 0.3 -4.52 ± 0.07
-TΔS = -10.7 ± 0.3 -2.56 ± 0.07
J mol-1 K-1 cal mol-1 K-1
ΔS = 35.9 ± 1.0 8.6 ± 0.2
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 citrate pH-4.5
Solvents water 100.0 %
Additives citric acid 27.0 mM
Trisodium citra... 22.0 mM
Source of Concentration estimated
Total concentration 50.0 mM
pH 4.5
Please find here information about the dataset this interaction is part of.
Citation:

M. V. Rekharsky, Y. Inoue, K. Kim, Y. H. Ko, N. Selvapalam, SupraBank 2024, Complexation Thermodynamics of Cucurbit[6]uril with Aliphatic Alcohols, Amines, and Diamines (dataset). https://doi.org/10.34804/supra.20210928377

Link: https://doi.org/10.34804/supra.20210928377
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. V. Rekharsky, Y. H. Ko, N. Selvapalam, K. Kim, Y. Inoue, Supramolecular Chemistry 2007, 19, 39–46.

Link: https://doi.org/10.1080/10610270600915292
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-Propylamine (0.0001282051282051282 M) and CB6 (0 — 0.0002564102564102564 M).