Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method

Data source

Reference
Reference Type:
other: SPARC calculation
Title:
Unnamed
Year:
2015
Report date:
2015

Materials and methods

Principles of method if other than guideline:
Calculation of pKa using SPARC v4.6
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
2-ethylhexyl cyanoacetate
EC Number:
236-425-5
EC Name:
2-ethylhexyl cyanoacetate
Cas Number:
13361-34-7
Molecular formula:
C11H19NO2
IUPAC Name:
2-ethylhexyl 2-cyanoacetate
Constituent 2
Reference substance name:
O=C(OCC(CCCC)CC)CC(#N)
IUPAC Name:
O=C(OCC(CCCC)CC)CC(#N)
Details on test material:
- Name of test material (as cited in study report): Acetic acid, cyano-, 2-ethylhexyl ester

Results and discussion

Dissociating properties:
yes
Dissociation constant
pKa:
10.5
Temp.:
25 °C
Remarks on result:
other: macroscopic pKa

Any other information on results incl. tables

The macroscopic pKa estimates were generated from the crossing of the charge curves. All species curves of the same charge were summed and the crossing of these curves was taken as an estimate of the macroscopic pKa's. For details see section 'Overall remarks. attachments - attached background material'.

 

Applicant's summary and conclusion