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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Water solubility

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Administrative data

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 ((C) 1994-2011 ACD/Labs)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: QSAR-method
Title:
Water solubility
Author:
ACD Labs
Year:
2011
Bibliographic source:
Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 ((C) 1994-2011 ACD/Labs)

Materials and methods

Principles of method if other than guideline:
calculated result with ACD Labs software
GLP compliance:
no
Type of method:
other: QSAR-method

Test material

Constituent 1
Chemical structure
Reference substance name:
2-ethylhexyl cyanoacetate
EC Number:
236-425-5
EC Name:
2-ethylhexyl cyanoacetate
Cas Number:
13361-34-7
Molecular formula:
C11H19NO2
IUPAC Name:
2-ethylhexyl 2-cyanoacetate

Results and discussion

Water solubility
Water solubility:
0.65 g/L
Temp.:
25 °C
pH:
2.87
Remarks on result:
other: (Q)SAR remark: unbuffered water

Any other information on results incl. tables

calculated result with ACD Labs software

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information): moderately soluble (100-1000 mg/L)
the predicted result shows a moderate solubility in water with 0.65 g/Liter@25°C, pH 2.87 in unbuffered water.