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| CAS No.: | 3944-72-7 |
|---|---|
| Name: | 1-OCTANE SULFONIC ACID |
| Molecular Structure: | |
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| Formula: | C8H18O3S |
| Molecular Weight: | 194.295 |
| Synonyms: | Octylsulfonicacid;n-Octanesulfonic acid; |
| EINECS: | 223-535-3 |
| Density: | 1.084 g/cm3 |
| PSA: | 62.75000 |
| LogP: | 3.31550 |
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- 111-88-6
Octanethiol
B
- 4127-28-0
1-chlorooctanesulphonyl 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 | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| With diethyl ether |
| Conditions | Yield |
|---|---|
| With water; sodium sulfite at 200℃; |
| Conditions | Yield |
|---|---|
| With nitric acid |
| Conditions | Yield |
|---|---|
| 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 |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| Zeitlicher Verlauf der Solvolyse, bei Siedetemperatur; |
| Conditions | Yield |
|---|---|
| With sulfur dioxide; oxygen; acetic acid; bis(acetylacetonate)oxidovanadium(IV) at 60℃; under 758.326 Torr; for 15h; Conversion of starting material; |
| Conditions | Yield |
|---|---|
| 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% |
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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%.
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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