Registration Dossier
Registration Dossier
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EC number: 203-918-1 | CAS number: 111-88-6
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- Up to 2009
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: SPARC online calculation, acceptable with restrictions
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: computer model
- Title:
- SPARC (Sparc Performs Automated Reasoning in Chemistry)
- Author:
- Hilal SH, Karickhoff SW, Carreira LA.
- Year:
- 2 009
- Bibliographic source:
- SPARC v4.5, University of Georgia/USEPA
Materials and methods
- Principles of method if other than guideline:
- Calculated value using SPARC computer calculation model, v4.5 (Properties).
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Octane-1-thiol
- EC Number:
- 203-918-1
- EC Name:
- Octane-1-thiol
- Cas Number:
- 111-88-6
- Molecular formula:
- C8H18S
- IUPAC Name:
- octane-1-thiol
- Details on test material:
- No data reported.
Constituent 1
Results and discussion
- Dissociating properties:
- not determined
Dissociation constant
- No.:
- #1
- pKa:
- 9.95
- Temp.:
- 20 °C
- Remarks on result:
- other: Standard temperature assumed.
Applicant's summary and conclusion
- Conclusions:
- The dissociation constant of octane-1-thiol is 9.95.
- Executive summary:
This SPARC online calculation is considered reliable and appropriate for use with this substance.
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