N,N'-hexamethylenebis(cinnamylideneamine)

Boiling point

Link to relevant study record(s)

Reference

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

November 11, 2016

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Justification for type of information:

Smile Notation: C1=CC=C(C=C1)C=CC=NCCCCCCN=CC=CC2=CC=CC=C2
MPBPWIN estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987).
The Stein and Brown method was derived from a training set of 4426 diverse organic compounds with following reported statistical accuracy (Stein and Brown, 1994):
 Average absolute error = 15.5 deg Kelvin
 Standard deviation = 24.6 deg Kelvin
 Average error = 3.2%
It was then validated on a dataset of 6584 compounds collected from HODOC (1990) (compounds not used in the training set) with the following statistical accuracy (Stein and Brown, 1994):
 Average absolute error = 20.4 deg Kelvin
 Standard deviation = 38.1 deg Kelvin
 Average error = 4.3%
The training and validation sets were not available.  However, a test set of 5890 compounds with available normal boiling points was collected from the PHYSPROP Database that is included with the EPI Suite.
Accuracy of MPBPWIN:
n= 5890
r2= 0.935
std deviation = 22.0
avg abs error = 14.5

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Type of method:

other: prediction by EPI Suite

Specific details on test material used for the study:

Smile Notation: C1=CC=C(C=C1)C=CC=NCCCCCCN=CC=CC2=CC=CC=C2

Boiling pt.:

450.63 °C

Remarks on result:

other: estimation by EPI Suite

Conclusions:

The estimated boiling point, calculated using EpiSuite (MPBPWIN program), is 450.63 °C.

Executive summary:

Method

The boiling point was estimated using the MPBPWIN program of EpiSuite.

Conclusion

The estimated boiling point is 450.63 °C.

Description of key information

Estimated boiling point = 450.63 °C

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

450.63 °C

Additional information

The boiling point was estimated using the MPBPWIN program of EpiSuite.

The adequacy of the method of estimation has been reinforced by the comparison between the experimental melting point , whose value is 90.37 °C, and the estimated melting point , calculated by the EpiSuite program 4.1(MPBPWIN), with a value of 137.07 °C.

The two temperatures are comparable so it is supposed that the QSAR method used is adequate.