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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Dissociation constant

Currently viewing:

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

Constituent 1
Chemical structure
Reference substance name:
2-methylpropane-2-thiol
EC Number:
200-890-2
EC Name:
2-methylpropane-2-thiol
Cas Number:
75-66-1
Molecular formula:
C4H10S
IUPAC Name:
2-methylpropane-2-thiol
Details on test material:
No data reported.

Results and discussion

Dissociating properties:
not determined
Dissociation constant
No.:
#1
pKa:
10.1
Temp.:
20 °C
Remarks on result:
other: Standard temperature assumed.

Applicant's summary and conclusion

Conclusions:
The dissociation constant of 2-methylpropane-2-thiol is 10.1.
Executive summary:

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