Cyclohex-1,2-ylenediamine

Dissociation constant

Link to relevant study record(s)

Reference

Reference 1

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.

Reference 2

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.