Registration Dossier
Registration Dossier
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EC number: 252-478-7 | CAS number: 35274-05-6
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Value estimated with the Endpoint estimated in QSAR Toolbox.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculated based on MPBPWIN (v1.43)
- GLP compliance:
- no
- Type of method:
- other: Adapted Stein and Brown Method
- Boiling pt.:
- 381.7 °C
- Atm. press.:
- 1 atm
- Decomposition:
- no
- Conclusions:
- The estimated boiling point was 381.7
Reference
Propanoic acid, 2-hydroxy-, hexadecyl ester
SMILES : O=C(OCCCCCCCCCCCCCCCC)C(O)C
MOL FOR: C19 H38 O3
MOL WT : 314.51
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 15 | -CH2- | 24.22 | 363.30
Group | 1 | >CH- | 11.86 | 11.86
Group | 1 | -COO- (ester) | 78.85 | 78.85
Group | 1 | -OH (secondary) | 80.63 | 80.63
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 776.78
RESULT- corr | BOILING POINT in deg Kelvin | 654.86
| BOILING POINT in deg C | 381.70
-------------------------------------------------------
Description of key information
Estimated based on EPIWIN.
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 382 °C
Additional information
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