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Physical & Chemical properties

Dissociation constant

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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:
2009
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
Name:
Unnamed
Type:
Constituent
Details on test material:
No data reported.

Results and discussion

Dissociating properties:
not determined
Dissosciation 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 tert-dodecanethiol is 9.95.
Executive summary:

This SPARC online calculation is considered reliable and appropriate for use with this substance.