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Physical & Chemical properties

Dissociation constant

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Administrative data

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

Data source

Reference
Reference Type:
other: QSAR
Title:
Unnamed
Year:
2007
Report date:
2007

Materials and methods

Principles of method if other than guideline:
other: calculated
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Lactonitrile
EC Number:
201-163-2
EC Name:
Lactonitrile
Cas Number:
78-97-7
Molecular formula:
C3H5NO
IUPAC Name:
2-hydroxypropanenitrile
Details on test material:
Name of test material (as cited in study report): Lactonitrile
Analytical purity: pure

Results and discussion

Dissociating properties:
no
Dissociation constantopen allclose all
Remarks on result:
other: Acid-base constant: pKa = 13.24
No.:
#1
pKa:
13.24
Temp.:
25 °C

Applicant's summary and conclusion