Registration Dossier

Physical & Chemical properties

Dissociation constant

Currently viewing:

Administrative data

Endpoint:
dissociation constant
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: peer reviewed database

Data source

Reference
Reference Type:
secondary source
Title:
Journal of Organic Chemistry
Author:
Goumont, Regis; Magnier, Emmanuel; Kizilian, Elyane; Terrier, Francois
Year:
2003
Bibliographic source:
vol. 68; nb. 17; (2003); p. 6566 - 6570, cited in REAXYS, Registry No. 605871, query date 2015-01-12

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
Method: potentiometric
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
Ethyl cyanoacetate
EC Number:
203-309-0
EC Name:
Ethyl cyanoacetate
Cas Number:
105-56-6
Molecular formula:
C5H7NO2
IUPAC Name:
ethyl 2-cyanoacetate
Test material form:
other: liquid
Details on test material:
Name of test material (as cited in study report): cyanoacetic acid ethyl ester
Analytical purity: pure (not specified)

Results and discussion

Dissociating properties:
no
Dissociation constantopen allclose all
pKa:
10.17
Temp.:
25 °C
Remarks on result:
other: Dissociation Group C-H
pKa:
10.63
Temp.:
25 °C
Remarks on result:
other: H2O; dimethylsulfoxide,Ratio of solvents: 30 percent DMSO, Dissociation Group C-H

Any other information on results incl. tables

Calculated pKa will tend not to dissociate in water under normal enviromental conditions, because of pKa is outside the environmentally relevant pH range (5-9).

Applicant's summary and conclusion