1-hexanethiol 1-hexanethiol

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:111-31-9

mdl number:mfcd00004909

einecs number:203-857-0

rtecs number:mo4550000

brn number:1731295

pubchem number:24854028

physical property data

1. properties: colorless liquid with foul odor.

2. density (g/ml, 20℃): 0.8424

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): -81

5. boiling point (ºc, normal pressure): 152.7

6. boiling point (ºc, kpa): undetermined

7. refractive index _(n²⁰_d): 1.4496

8. flash point (ºc): 30

9. specific rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (mmhg, 25ºc): undetermined

12. saturated vapor pressure (kpa, ºc): undetermined

13. heat of combustion (kj/mol): undetermined

p>

14. critical temperature (ºc): undetermined

15. critical pressure (kpa): undetermined

16. oil-water (octanol/water) partition coefficient logarithmic value of p>

19. solubility: miscible with ethanol and ether, but insoluble in water.

toxicological data

1. acute toxicity: rat oral ld5o: 1254mg/kg

rat inhalation lc5o: 1080ppm/4h

rat abdominal ld5o: 396mg/kg

mouse inhalation lc5o: 528ppm/4h

mouse intraperitoneal ld5o: 200mg/kg

ecological data

slightly harmful to water bodies.

molecular structure data

5. molecular property data:

1. molar refractive index: 37.74

2. molar volume (cm³/mol): 141.6

3. isotonic specific volume (90.2k): 322.7

4. surface tension (dyne/cm): 26.9

5. polarizability (10^-24cm³): 14.96

calculateacademic data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 1

4. number of rotatable chemical bonds: 4

5. number of tautomers: none

6. topological molecule polar surface area 1

7. number of heavy atoms: 7

8. surface charge: 0

9. complexity: 27.4

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

1. avoid contact with oxides and air.

2. exist in mainstream smoke.

storage method

store sealed in a cool, dry place. ensure that the workspace has good ventilation facilities and explosion-proof facilities. keep away from fire sources and prevent static electricity. store away from oxidants and air.

synthesis method

none

purpose

chromatographic analysis standards. organic synthesis intermediates.