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EC number: - | CAS number: 2156594-77-1
Dissociation constant
Administrative data
Link to relevant study record(s)
Description of key information
pKa: 1.39
Key value for chemical safety assessment
- pKa at 20°C:
- 1.39
Additional information
The dissociation Constant of Fatty acids, C12 -14, alpha-sulfo, disodium salts was determined on freeze-dried material according Guideline 112 (BASF study report 21 -14230 -3, 2022).
Dissociation constant in water was determined at 20.1 °C by using the conductometric method.
Result: The dissociation constant of the test item was determined to 1.39
The substance is a salt which is a reaction product of acid and base that retain their ionic character.
In addition, the dissociation constant on the single compound has been calculated, respectively.
The representative fatty acid part (in form of Dodecanoic acid, 2-sulfo and Tetradecanoic acid, 2-sulfo) were calculated with SPARC.
1) Dodecanoic acid, 2-sulfo:
SMILES: O=C(O)C(CCCCCCCCCC)S(=O)(=O)O
calculated pKa= 4.21 at 25°C
2) Tetradecanoic acid, 2-sulfo:
SMILES: O=C(O)C(CCCCCCCCCCCC)S(=O)(=O)O
calculated pKa= 5.49 at 25°C
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