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EC number: 947-847-0 | CAS number: -
Melting point / freezing point
Administrative data
Link to relevant study record(s)
- Endpoint:
- melting point/freezing point
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2014
- 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
- Justification for type of information:
- QSAR prediction: MPBPWIN (v1.43)
Adapted Joback Method or trend analysis
1. SOFTWARE
EPI (Estimation Programs Interface) Suite™ (Version 4.11) developed by the U.S. Environmental Protection Agency (EPA) (November 2012)
2. MODEL (incl. version number)
MPBPWIN model (version: 1.43)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- Input used in model prediction - SMILES: CCCCCCCCCCCCCCOC(=O)C(C)O
- Other identifiers: CAS number: 1323-03-1, EC number: 215-350-1, Chemical name: Tetradecyl lactate, Structural formula: C17H34O3, InChI: InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18/h16,18H,3-15H2,1-2H3
- Input used in model prediction - SMILES: CCCCCCCCCCCCCCO
- Other identifiers: CAS number: 112-72-1, EC number: 204-000-3, Chemical name: tetradecan-1-ol, Structural formula: C14H30O, InChI: InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Melting point (The variable being modelled is equivalent to the value measured during a melting point study)
- Unambiguous algorithm: An adaption of the Joback Group Contribution Method (Joback 1982; Reid et al. 1987) and the Gold and Ogle (1969) technique suggested by Lyman (1985).
- Defined domain of applicability: Yes (see attached documents).
- Appropriate measures of goodness-of-fit and robustness and predictivity: Yes (see attached documents).
- Mechanistic interpretation: Yes (see attached documents)
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: organic chemicals.
- Structural and mechanistic domains: MPBPWIN™ estimates the boiling point (at 760 mm Hg), melting point, and vapour pressure of organic compounds. MPBPWIN™ requires only a chemical structure to make these predictions. Structures are entered into MPBPWIN™ by SMILES (Simplified Molecular Input Line Entry System) notations.
- Similarity with analogues in the training set: No structural analogue specified
- Other considerations (as appropriate): N/A
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The melting process of this product is expected to occur within a range of temperatures between 39-96 dC, estimated with the EPIWIN program for melting and boiling points (MPBPWIN v1.43). - Principles of method if other than guideline:
- Calculation based on MPBPWIN (v1.43)
- GLP compliance:
- no
- Type of method:
- other: Adapted Joback Method
- Melting / freezing pt.:
- > 39 - < 96 °C
- Atm. press.:
- 1 atm
- Conclusions:
- The melting process of this product is expected to occur within a range of temperatures between 39-96 dC, estimated with the EPIWIN program for melting and boiling points (MPBPWIN v1.43).
- Endpoint:
- melting point/freezing point
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2013
- 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
- Justification for type of information:
- QSAR prediction: MPBPWIN (v1.43)
1. SOFTWARE
EPI (Estimation Programs Interface) Suite™ (Version 4.11) developed by the U.S. Environmental Protection Agency (EPA) (November 2012)
2. MODEL (incl. version number)
MPBPWIN (v1.43)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- Input used in model prediction - SMILES: CCCCCCCCCCCCCCOC(=O)C(C)O
- Other identifiers: CAS number: 1323-03-1, EC number: 215-350-1, Chemical name: Tetradecyl lactate, Structural formula: C17H34O3, InChI: InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18/h16,18H,3-15H2,1-2H3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Melting point (The variable being modelled is equivalent to the value measured during a melting point study)
- Unambiguous algorithm: An adaption of the Joback Group Contribution Method (Joback 1982; Reid et al. 1987) and the Gold and Ogle (1969) technique suggested by Lyman (1985).
- Defined domain of applicability: Yes (see attached documents).
- Appropriate measures of goodness-of-fit and robustness and predictivity: Yes (see attached documents).
- Mechanistic interpretation: Yes (see attached documents)
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: organic chemicals.
- Structural and mechanistic domains: MPBPWIN™ estimates the boiling point (at 760 mm Hg), melting point, and vapour pressure of organic compounds. MPBPWIN™ requires only a chemical structure to make these predictions. Structures are entered into MPBPWIN™ by SMILES (Simplified Molecular Input Line Entry System) notations.
- Similarity with analogues in the training set: No structural analogue specified
- Other considerations (as appropriate): N/A
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The melting point of 96 dC, estimated with the EPIWIN program for melting and boiling points (MPBPWIN v1.43), is significantly higher than expected based on the fact that the product is a liquid at room temperature. Hence, this value is not sufficiently reliable to be used as a key value. - Principles of method if other than guideline:
- Calculation based on MPBPWIN (v1.43)
- GLP compliance:
- no
- Type of method:
- other: Adapted Joback Method
- Melting / freezing pt.:
- 96 °C
- Atm. press.:
- 1 atm
- Conclusions:
- The melting point of 96 dC, estimated with the EPIWIN program for melting and boiling points (MPBPWIN v1.43), is significantly higher than expected based on the fact that the product is a liquid at room temperature. Hence, this value is not sufficiently reliable to be used as a key value.
- Endpoint:
- melting point/freezing point
- Type of information:
- other: SDS
- Adequacy of study:
- weight of evidence
- Study period:
- 2011
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: Value originates from the SDS of CERAPHYL 50.
- Principles of method if other than guideline:
- - Principle of test: Determination of the melting/freezing point
- Short description of test conditions: not specified
- Parameters analysed / observed: not specified - GLP compliance:
- not specified
- Type of method:
- other: Data not available
- Melting / freezing pt.:
- >= 6.5 - <= 9.3 °C
- Atm. press.:
- 1 atm
Referenceopen allclose all
Melting points of the Tetradecyl lactate and tetradecanol estimated using the Adapted Joback Method or trend analysis:
CAS |
NAME |
Molecular formula |
Melting point (°C) |
1323-03-1 |
tetradecyl lactate |
C17H34O3 |
96.3Q/75T |
112-72-1 |
tetradecanol |
C14H30O |
39.5 |
Q= QSAR; T=Trend
Propanoic acid, 2-hydroxy-, tetradecyl ester:
SMILES : O=C(OCCCCCCCCCCCCCC)C(O)C
MOL FOR: C17 H34 O3
MOL WT : 286.46
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
----------------------------------------------------
Group | 2 | -CH3 -5.10 | -10.20
Group | 13 | -CH2- 11.27 | 146.51
Group | 1 | >CH- 12.64 | 12.64
Group | 1 | -COO- (ester) 53.60 | 53.60
Group | 1 | -OH (secondary) 44.45 | 44.45
* | | Equation Constant 122.50
===================================================
RESULT | MELTING POINT in deg Kelvin | 369.50
| MELTING POINT in deg C | 96.34
----------------------------------------------------
Description of key information
Based on QSAR, melting point was estimated to vary between 39 and 96 °C, but according to the SDS it appeared to be a range between 6 and 9 °C. Since Reaction products of tetradecan-1-ol and L-(+)-lactic acid appears as a liquid at room temperature, melting point is set at 25 °C.
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- 25 °C
Additional information
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