Hexamethylenetetramine

Compound Structure

CAS Number: 100-97-0

Molecular Mass: 140.19 g/mol

Formula: C6H12N4

Smiles: C1N2CN3CN1CN(C2)C3

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
Acetic acid 304.52 - 784.6 [423]
Acetic acid 310.83 - 781.4 [423]
Acetic acid 317.35 - 780.0 [423]
Acetic acid 321.91 - 788.3 [423]
Acetic acid 327.65 - 787.1 [423]
Acetic acid 332.65 - 787.8 [423]
Acetic acid 337.15 - 801.9 [423]
Ethanol 288.19 - 20.7 [423]
Ethanol 293.49 - 23.3 [423]
Ethanol 298.43 - 25.83 [423]
Ethanol 303.4 - 28.8 [423]
Ethanol 312.91 - 35.3 [423]
Methanol 299.91 - 82.25 [423]
Methanol 304.45 - 87.9 [423]
Methanol 307.85 - 92.19 [423]
Methanol 311.9 - 97.5 [423]
Methanol 315.95 - 101.6 [423]
Methanol 319.63 - 105.1 [423]
Methanol 323.65 - 110.0 [423]
Methanol 326.25 - 115.2 [423]
Methanol 330.85 - 120.9 [423]
Water 303.21 - 840.0 [423]
Water 307.4 - 818.8 [423]
Water 312.18 - 806.8 [423]
Water 317.05 - 791.4 [423]
Water 321.86 - 771.7 [423]
Water 326.15 - 753.8 [423]
Water 330.45 - 749.4 [423]
Water 335.42 - 749.5 [423]
Water 340.35 - 766.6 [423]

Molecule 3D descriptors

Descriptor Value
PMI1 265.7901
PMI2 265.7902
PMI3 265.7904
NPR1 1.0000
NPR2 1.0000
RadiusOfGyration 1.6864
InertialShapeFactor 0.0038
Eccentricity 0.0013
Asphericity 0.0000
SpherocityIndex 1.0000
PBF 1.0664