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EC number: 246-680-4 | CAS number: 25155-30-0
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- other: published data
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Dodecylbenzene sulfonic acids (CAS# 27176-87-0 , EC Number; 248-289-4) ) is a very close analogue of Sodium dodecylbenzenesulfonate (CAS No. 25155-30-0, EC Number; 246-680-4) ) and the dissociated acid it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR model
- Principles of method if other than guideline:
- Structure-based QSAR property prediction by means of linear free energy relationships and molecular orbital properties.
This value is derived using an accepted calculation method. - GLP compliance:
- no
- Remarks:
- not applicable. QSAR model
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 0.7
- Temp.:
- 20 °C
- Remarks on result:
- other: Strongest pKa(Acid): 0.70 +/- 0.50
- Conclusions:
- A dissociation constant value of 0.7 was obtained using an accepted calculation method. The result is considered to be reliable
- Executive summary:
- A dissociation constant value of 0.7 was obtained using an accepted calculation method. The result is considered to be reliable
Dodecylbenzene sulfonic acids (CAS# 27176-87-0 ,EC Number;248-289-4)) is a very close analogue of Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4)) and the dissociated acidit readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.
Reference
An estimated pKa of 0.7 indicates that this acid is fully dissociated in the environmental pH range 4 to 9.
Description of key information
A dissociation constant value of0.7 was obtained using an accepted calculation method. The result is considered to be reliable
Key value for chemical safety assessment
- pKa at 20°C:
- 0.7
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