Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Link to relevant study record(s)

dissociation constant
Type of information:
calculation (if not (Q)SAR)
calculated by chemicalize
Adequacy of study:
key study
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Principles of method if other than guideline:
Calculation according to

Prediction of dissociation constant using microconstants, J. Szegezdi and F. Csizmadia, 27th ACS National Meeting, Anaheim, California, March 28-April 1, 2004
A method for calculating the pKa values of small and large molecules, J. Szegezdi and F. Csizmadia, American Chemical Society Spring meeting, March 25-29th, 2007
Clark, F. H.; Cahoon, N. M., J. Pharm. Sci., 1987, 76, 8, 611-620
Dixon, S. L.; Jurs, P. C., J. Comp. Chem., 1993, 14, 12, 1460-1467; doi
Csizmadia, F.; Tsantili-Kakoulidou, A.; Panderi, I.; Darvas, F., J. Pharm. Sci., 1997, 86, 7, 865-871; doi
GLP compliance:
Dissociating properties:
Remarks on result:
other: Strongest acidic pKa
Remarks on result:
other: Strongest basic pKa

Description of key information

Strongest acidic pKa -3.02

Strongest basic pKa 0.13

Key value for chemical safety assessment

pKa at 20°C:

Additional information