Registration Dossier
Registration Dossier
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EC number: 215-355-9 | CAS number: 1323-42-8
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:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- validated (Q)SAR model included in the OECD (Q)SAR Toolbox
- GLP compliance:
- no
- Specific details on test material used for the study:
- No test material used.
CAS Number: 1323-42-8
SMILES : O=C(OC(CO)CO)C(O)CCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, hydroxy-, monoester with 1,2,3-propanetriol
MOL FOR: C21 H42 O5
MOL WT : 374.57 - Key result
- Boiling pt.:
- 484.82 °C
- Atm. press.:
- 101.3 kPa
- Remarks on result:
- other: assume standard atmospheric pressure
- Conclusions:
- The boiling point of the substance was estimated to be 484.82 °C using MPBPVP (v1.43) of EPI-Suite (v4.11).
Reference
MPBPVP (v1.43) Program Results:
===============================
Experimental Database Structure Match: no data
SMILES : O=C(OC(CO)CO)C(O)CCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, hydroxy-, monoester with 1,2,3-propanetriol
MOL FOR: C21 H42 O5
MOL WT : 374.57
------------------------ SUMMARY MPBPVP v1.43 --------------------
Boiling Point: 484.82 deg C (Adapted Stein and Brown Method)
Melting Point: 248.06 deg C (Adapted Joback Method)
Melting Point: 169.42 deg C (Gold and Ogle Method)
Mean Melt Pt : 208.74 deg C (Joback; Gold,Ogle Methods)
Selected MP: 195.64 deg C (Weighted Value)
Description of key information
485 °C (est.).
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 485 °C
Additional information
The boiling point of the substance is estimated to be 484.82 °C using MPBPVP (v1.43) of EPI Suite (v 4.11).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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