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1-Octanesulfonic acid

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Name

1-Octanesulfonic acid

EINECS 223-535-3
CAS No. 3944-72-7 Density 1.084 g/cm3
PSA 62.75000 LogP 3.31550
Solubility N/A Melting Point N/A
Formula C8H18O3S Boiling Point N/A
Molecular Weight 194.295 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 3944-72-7 (1-OCTANE SULFONIC ACID) Hazard Symbols N/A
Synonyms

Octylsulfonicacid;n-Octanesulfonic acid;

Article Data 15

1-Octanesulfonic acid Synthetic route

111-88-6

Octanethiol

A

6-methylheptane-1-sulfonyl chloride

B

4127-28-0

1-chlorooctanesulphonyl chloride

C

1-chlorooctanesulphinyl chloride

D

3944-71-6

1-octanesulfinic acid

E

7795-95-1

octane-1-sulfonyl chloride

F

3944-72-7

1-octanesulfonic acid

G

7651-62-9

S-octyl octane-1-sulfonothiolate

Conditions
ConditionsYield
With hydrogenchloride; water; chlorine at 6 - 20℃; for 6 - 9h; Industry scale;A 0.3%
B 0.25%
C 0.1%
D 0.1%
E 97%
F 0.2%
G 0.1%
111-88-6

Octanethiol

3944-72-7

1-octanesulfonic acid

Conditions
ConditionsYield
With dihydrogen peroxide; trichlorophosphate In water at 80℃; for 1h; Micellar solution;95%
With dihydrogen peroxide; trichlorophosphate In water at 80℃; for 1h; Micellar solution;93%
1633-83-6

1,4-butane sultone

109-72-8, 29786-93-4

n-butyllithium

3944-72-7

1-octanesulfonic acid

Conditions
ConditionsYield
With diethyl ether
111-85-3

1-Chlorooctane

3944-72-7

1-octanesulfonic acid

Conditions
ConditionsYield
With water; sodium sulfite at 200℃;
3547-33-9

3-thiaundecanol

3944-72-7

1-octanesulfonic acid

Conditions
ConditionsYield
With nitric acid
111-66-0

oct-1-ene

3944-72-7

1-octanesulfonic acid

Conditions
ConditionsYield
With methanol; ammonium hydrogen sulfite; 2,2-bis(tert-butylperoxy)butane at 120℃;
With methanol; ammonium hydrogen sulfite; tert-Butyl peroxybenzoate at 120℃;
With sodium hydrogensulfite
7647-01-0

hydrogenchloride

64-17-5

ethanol

5455-54-9

ethyl octanesulfonate

3944-72-7

1-octanesulfonic acid

Conditions
ConditionsYield
Rate constant; bei Siedetemperatur;
7647-01-0

hydrogenchloride

64-17-5

ethanol

7795-95-1

octane-1-sulfonyl chloride

A

3944-72-7

1-octanesulfonic acid

B

5455-54-9

ethyl octanesulfonate

Conditions
ConditionsYield
Zeitlicher Verlauf der Solvolyse, bei Siedetemperatur;
111-65-9

octane

3944-72-7

1-octanesulfonic acid

Conditions
ConditionsYield
With sulfur dioxide; oxygen; acetic acid; bis(acetylacetonate)oxidovanadium(IV) at 60℃; under 758.326 Torr; for 15h; Conversion of starting material;
3944-72-7

1-octanesulfonic acid

7795-95-1

octane-1-sulfonyl chloride

Conditions
ConditionsYield
With 2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine; potassium chloride at 25℃; for 0.0333333h; Neat (no solvent);90%

1-Octanesulfonic acid Specification

The 1-Octanesulfonic acid is an organic compound with the formula C8H18O3S. The IUPAC name of this chemical is octane-1-sulfonic acid. With the CAS registry number 3944-72-7, it is also named as octanesulfonic acid. The product's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

Physical properties about 1-Octanesulfonic acid are: (1)ACD/LogP: 1.83; (2)ACD/LogD (pH 5.5): -1.44; (3)ACD/LogD (pH 7.4): -1.67; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 51.75 Å2; (12)Index of Refraction: 1.464; (13)Molar Refractivity: 49.43 cm3; (14)Molar Volume: 179.1 cm3; (15)Polarizability: 19.59×10-24cm3; (16)Surface Tension: 39.9 dyne/cm; (17)Density: 1.084 g/cm3.

Uses of 1-Octanesulfonic acid: it can be used to produce dioctyldisulfane at temperature of 80 °C. It will need reagent polyphosphoric acid, (n-C4H9)4N(1+)*I(1-), KI and solvent tetrahydrothiophene 1,1-dioxide with reaction time of 5 hours. The yield is about 66%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)CCCCCCCC
(2)InChI: InChI=1/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)
(3)InChIKey: WLGDAKIJYPIYLR-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)
(5)Std. InChIKey: WLGDAKIJYPIYLR-UHFFFAOYSA-N

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