2-Octyl-2H-isothiazol-3-one CAS26530-20-1

Details:

Density 1.0 ± 0.1 g/cm3
Boiling point 304.5 ± 25.0 ° C at 760 mmHg
Melting point 23 ° C
Molecular formula C11H19NOS
Molecular weight 213.340
Flash point 137.9 ± 23.2 ° C
Accurate quality 213.118729
PSA 50.24000
LogP 3.77
Appearance: light yellow and oily
Steam pressure 0.0 ± 0.6 mmHg at 25 ° C
Refractive index 1.519
Storage conditions
Store in a tight container in a cool, dry place
Stable Incompatible with strong oxidizing agents
Water solubility<0.1 g/100 mL at 19 º C
Molecular structure
1. Molar refractive index: 62.42
2. Molar volume (m3/mol): 205.6
3. Isometric volume (90.2K): 512.5
4. Surface tension (dyne/cm): 38.5
5. Polarization rate (10-24cm 3): 24.74
Computational chemistry
1. Reference value for hydrophobic parameter calculation (XlogP): 3.5
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond receptors: 2
4. Number of rotatable Chemical bond: 7
5. Number of Tautomer: none
6. Topological molecule Polar surface area 45.6
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 204
10. Number of Isotope Atoms: 0
11. Determine the number of atomic structure centers: 0
12. Number of uncertain atomic structure centers: 0
13. Determine the number of Chemical bond stereo centers: 0
14. Number of uncertain Chemical bond stereostructural centers: 0
15. Number of Covalent bond units: 1

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