n-butyl ester benzenesulfonic acid n-butyl ester

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:80-44-4

mdl number:none

einecs number:none

rtecs number:none

brn number:none

pubchem id:none

physical property data

1. physical property data

1. character: uncertain.

2. density (g/ml,25/4℃): unsure

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

4. melting point (ºc):260 -265

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

6. boiling point (ºc,5.2kpa): unsure

7. refractive index: uncertain

8. flash point (ºc): unsure

9. specific optical rotation (º): unsure

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

11. vapor pressure (kpa,25ºc): unsure

12. 17. explosion limit (%,v/v): unsure

18. lower explosion limit (%,v/v): unsure

19. solubility: uncertain

toxicological data

none yet

ecological data

none yet

molecular structure data

5. molecular property data:

1. molar refractive index: 55.83

2. molar volume (m³/mol）：187.0

3. isotonic specific volume (90.2k):463.8

4. surface tension (dyne/cm):37.7

5. polarizability（10^-24cm³):22.13

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.5

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 5

5. number of tautomers: none

6. topological molecule polar surface area 51.8

7. number of heavy atoms: 14

8. surface charge: 0

9. complexity: 235

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

none yet

storage method

none yet

synthesis method

none yet

purpose

none yet

us style=”font-size: 9pt; font-family: arial; mso-fareast-font-family: arial”>3. isotonic specific volume (90.2k ): 463.8

4. surface tension (dyne/cm):37.7

5. polarizability（10^-24cm³):22.13

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.5

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 5

5. number of tautomers: none

6. topological molecule polar surface area 51.8

7. number of heavy atoms: 14

8. surface charge: 0

9. complexity: 235

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

none yet

storage method

none yet

synthesis method

none yet

purpose

none yet