3-methylhexane

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:589-34-4

mdl number:mfcd00009408

einecs number:209-643-3

rtecs number:none

brn number:1718739

pubchem number:24885173

physical property data

1. physical property data

1. properties: colorless flammable liquid, irritating.

2. density (g/ml, 25/4℃): 0.687

3. refractive index (nd20): 1.3860

4. flash point (℃): (closed cup) -3℃

5. melting point (℃): -119.4

6. boiling point (ºc): 92

7. solubility: miscible with ether, acetone, benzene, and chloroform, soluble in ethanol, and insoluble in water.

8. critical temperature (k): 262.05

9. critical pressure (mpa): 2.81

10. critical density (g·cm ^-3): 0.248

11. critical volume (cm³·mol^-1): 404

12. critical compression factor: 0.256

13. eccentricity factor: 0.322

14. solubility parameter (j·cm^-3) ^0.5: 15.020

15. van der waals area (cm²·mol^-1): 1.098×10¹⁰

16. van der waals volume (cm³·mol^-1): 78.480

17. gas phase standard combustion heat (enthalpy) (kj·mol^-1): -4849.84

18. gas phase standard claims heat (enthalpy) (kj·mol^-1): -191.38

19. gas phase standard entropy (j·mol^-1·k^-1): 426.1

20. gas phase standard formation free energy (kj·mol^-1): 5.3

21. gas phase standard hot melt (j·mol^-1 sup>·k^-1): 163.59

22. liquid phase standard combustion heat (enthalpy) (kj·mol^-1): -4814.78

23. liquid phase standard claims heat (enthalpy) (kj·mol^-1): -226.44

24. liquid phase standard entropy (j· mol^-1·k^-1): 309.6

25. liquid phase standard free energy of formation (kj·mol^-1)：-4.7

26. liquid phase standard��melt(j·mol^-1·k^-1): 218.8

toxicological data

none yet

ecological data

none yet

molecular structure data

1. molar refractive index: 34.43

2. molar volume (cm³/mol) 144.4

3. isotonic specific volume (90.2k) : 308.0

4. surface tension (dyne/cm): 20.6

5. polarizability (10-24cm3): 13.65

compute chemical data

iv. calculated chemical data:

1. hydrophobic parameter calculation reference value (xlogp): 3.7

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 0

4. number of rotatable chemical bonds: 3

5. topological molecular polar surface area (tpsa): 0

6. number of heavy atoms: 7

7. surface charge: 0

8. complexity: 31

9. number of isotope atoms: 0

10. determine the number of atomic stereocenters: 0

11. uncertain number of atomic stereocenters: 1

12. determine the number of chemical bond stereocenters: 0

13. number of uncertain stereocenters of chemical bonds: 0

14. number of covalent bond units: 1

properties and stability

1. exist in flue-cured tobacco leaves and smoke.

storage method

2. storage

this product should be sealed and stored in a cool place.

synthesis method

tobacco: fc, 40

purpose

3. use

used in organic synthesis. oil solvents. gas chromatography standards.

resource:allhdi.com