Interaction Scheme

Molecule

1 propylamine
1-Propylamine

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.55⋅105 ± 8000.0 M-1
Kd =
logKa = 5.19 ± 0.02
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -29.63 ± 0.13 -7.08 ± 0.03
ΔH = -19.1 ± 0.3 -4.57 ± 0.07
-TΔS = -10.6 ± 0.3 -2.53 ± 0.07
J mol-1 K-1 cal mol-1 K-1
ΔS = 35.6 ± 1.0 8.5 ± 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 Complex Mixture
Solvents water 100.0 %
Additives sodium chloride 50.0 mM
Total concentration 50.0 mM
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
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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
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-Propylamine (0.00012903225806451613 M) and CB6 (0 — 0.00025806451612903227 M).