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EC number: 204-465-2 | CAS number: 121-33-5
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Remarks:
- No test substance information, no guideline, secondary literature, but reference handbook.
- Guideline:
- other: no data
- Dissociating properties:
- not determined
- No.:
- #1
- pKa:
- 7.38
- Temp.:
- 25 °C
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Result from ECHA recommended QSAR model, consistent with other experimental values
- Justification for type of information:
- QSAR prediction
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- QSAR
- Dissociating properties:
- yes
- No.:
- #3
- pKa:
- 7.4
- Temp.:
- 25 °C
- Remarks on result:
- other: In Sparc database, From IUPAC/Serjeant & Dempsey (exp)
- No.:
- #1
- pKa:
- -4.99
- Remarks on result:
- other: corresponds to ionisation of the aldehyde (calculated)
- No.:
- #2
- pKa:
- 7.79
- Remarks on result:
- other: corresponds to ionisation of the OH (calculated)
Referenceopen allclose all
No more data on results.
Description of key information
There are pKA = 7.38 and 7.4 at 25°C. The predicted values by the SPARC software program were 7.79 (for OH) and -4.99 (for CHO);
Key value for chemical safety assessment
Additional information
Two handbook values are reported in secondary databases.
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