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Diss Factsheets

Administrative data

Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
publication
Title:
No information
Year:
2012
Bibliographic source:
ChemSpider data base

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite.
GLP compliance:
no
Type of method:
other: prediction using the ACD/Labs’ ACD/PhysChem Suite

Test material

Constituent 1
Chemical structure
Reference substance name:
1-(3-chlorophenyl)-4-(3-chloropropyl)piperazinium chloride
EC Number:
258-038-0
EC Name:
1-(3-chlorophenyl)-4-(3-chloropropyl)piperazinium chloride
Cas Number:
52605-52-4
Molecular formula:
C13H18Cl2N2.ClH
IUPAC Name:
1-(3-chlorophenyl)-4-(3-chloropropyl)piperazin-1-ium chloride

Results and discussion

Boiling point
Boiling pt.:
395.8 °C
Atm. press.:
760 mm Hg

Applicant's summary and conclusion

Conclusions:
The predicted value of boining point by the ACD/Labs’ ACD/PhysChem Suite is 395.8 °C at 760 mmHg.