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Dissociation constant

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Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2012
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Principles of method if other than guideline:
Calculation by online available SPARC tool.
Dissociating properties:
yes
No.:
#1
pKa:
10.35
Temp.:
25 °C
No.:
#2
pKa:
7.1
Temp.:
25 °C
Conclusions:
According to the calculation by the online available SPARC tool, the pKa value for the first protonation of 1,2-Diaminocyclohexane is 10.35 and the pKa value for the second protonation of 1,2-Diaminocyclohexane is 7.1.
Executive summary:

According to the calculation by the online available SPARC tool, the pKa value for the first protonation of 1,2-Diaminocyclohexane is 10.35 and the pKa value for the second protonation of 1,2-Diaminocyclohexane is 7.1.

Endpoint:
dissociation constant
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Only secondary literature.
Principles of method if other than guideline:
Determination of pKa values
Dissociating properties:
yes
Remarks on result:
other: for quantitative values see 'Any other information on results incl. tables'

Perrin, Austr. J. Chem., 1964, 17, 484 -488:

trans-1,2 -Diaminocyclohexane pKa (1): 9.77 at 25 °C

cis-1,2 -Diaminocyclohexane pKa (1): 9.80 at 25 °C

1,2 -Diaminocyclohexane (not specified) pKa (2): 6.34 at 25 °C

Handbook of Chemistry and Physics, 93rd Edition, 2012-2013:

cis-1,2 -Cyclohexane-diamine

pKa (1): 9.93 at 20 °C

pKa (2): 6.13 at 20 °C

trans-1,2 -Cyclohexane-diamine

pKa (1): 9.94 at 20 °C

pKa (2): 6.47 at 20 °C

Conclusions:
According to literature sources, the pKa values for the first protonation of 1,2-Diaminocyclohexane range from 9.77 to 9.94 at 20-25 °C and the pKa values for the second protonation range from 6.13 to 6.47 at at 20-25 °C.
Executive summary:

According to literature sources, the pKa values for the first protonation of 1,2-Diaminocyclohexane range from 9.77 to 9.94 at 20-25 °C and the pKa values for the second protonation range from 6.13 to 6.47 at at 20-25 °C.

Description of key information

According to literature sources, the pKa values for the first protonation of 1,2-Diaminocyclohexane range from 9.77 to 9.94 at 20-25 °C and the pKa values for the second protonation range from 6.13 to 6.47 at 20-25 °C.


According to the calculation by the online available SPARC tool, the pKa value for the first protonation of 1,2-Diaminocyclohexane is 10.35 and the pKa value for the second protonation of 1,2-Diaminocyclohexane is 7.1.

Key value for chemical safety assessment

pKa at 20°C:
10

Additional information

According to literature sources, the pKa values for the first protonation of 1,2-Diaminocyclohexane range from 9.77 to 9.94 at 20-25 °C and the pKa values for the second protonation range from 6.13 to 6.47 at 20-25 °C.


According to the calculation by the online available SPARC tool, the pKa value for the first protonation of 1,2-Diaminocyclohexane is 10.35 and the pKa value for the second protonation of 1,2-Diaminocyclohexane is 7.1.


These values are similar enough to give a reliable estimate of the range of pKa values of the submission substance.