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EC number: 203-321-6 | CAS number: 105-67-9
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:
- 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
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under ''attached justification section' for QPRF containing methodology and domain evaluation details.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- The melting point (MP) value for the test substance were estimated by two different methods. The first is an adaptation of the Joback group contribution method for melting point and the second is a simple Gold and Ogle method of the MPBPWIN v1.44 program in EPI SuiteTM v4.11. The MP values were predicted for the main constituent and the impurity (present at >0.1%) using SMILES codes as the input parameter.
- Key result
- Melting / freezing pt.:
- ca. 25.37 °C
- Remarks on result:
- other: predicted value for the main constituent
- Remarks:
- indicates the test substance is a low melting point solid and will exist in liquid physical state at temperatures >25°C
- Melting / freezing pt.:
- ca. 40.68 °C
- Remarks on result:
- other: predicted value for the impurity
- Remarks:
- indicates the test substance is a low melting point solid and will exist in liquid physical state at temperatures >25°C
- Conclusions:
- Using the Joback group contribution method and a simple Gold and Ogle methods the MP values for the main constituent and the impurity were predicted to be 25.37 and 40.68 °C respectively.
- Executive summary:
The melting point (MP) value for the test substance was predicted using the Joback group contribution method and a simple Gold and Ogle method of the MPBPWIN v1.44 program (EPI SuiteTMv4.11). The MP values were predicted for the main constituent as well as the impurity (present above 0.1%) using SMILES codes as the input parameter. Using the Joback group contribution method and a simple Gold and Ogle methods the MP values for the main constituent and the impurity were predicted to be 25.37 and 40.68 °C respectively (US EPA, 2021), suggesting the test substance is a low melting point solid and will mostly be in liquid physical state at room temperatures of >25˚C. The predictions were overall assessed to be within the molecular and structural domains. Further, considering the similarity between predicted and the experimental values for the structural analogues the overall predictions for the constituents can be considered to be accurate with low uncertainty.
- Endpoint:
- melting point/freezing point
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Remarks:
- Data from CRC handbook
- Principles of method if other than guideline:
- Melting point value from CRC handbook
- Key result
- Melting / freezing pt.:
- ca. 25 °C
- Atm. press.:
- 101 325 Pa
- Remarks on result:
- other: low melting point; data reported in CRC handbook
- Conclusions:
- The melting point of the test substance was reported to be 25°C at 101325 Pa in the CRC handbook.
- Executive summary:
The melting point of the test substance was reported to be 25°C at 101325 Pa in the CRC handbook (Haynes (CRC handbook, 2017).
- Endpoint:
- melting point/freezing point
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Remarks:
- Data from Merck Index
- Principles of method if other than guideline:
- Melting point value from Merck Index
- Key result
- Melting / freezing pt.:
- ca. 25.4 - ca. 26 °C
- Atm. press.:
- 101 325 Pa
- Remarks on result:
- other: low melting point; reported in Jacobsen, 1878; 1885 cited in Merck Index
- Melting / freezing pt.:
- ca. 24.54 °C
- Atm. press.:
- 101 325 Pa
- Remarks on result:
- other: low melting point; reported in Andon et al., 1960 and cited in Merck Index
- Conclusions:
- The melting point of the test substance was reported in the Merck Index to range from 24.5 -26°C at 101325 Pa.
- Executive summary:
The melting point of the test substance was reported in the Merck Index to range from 24.5 -26°C at 101325 Pa (Budavari (Merck Index), 2001).
Referenceopen allclose all
Table 1: Boiling point predictions: the Joback group contribution method and a simple Gold and Ogle method
Constituents |
Mean/adjusted conc |
MP (°C) |
Domain evaluation |
2,4-xylenol |
99.50 % |
25.37 |
MW, MP (ID) |
2,4,6-trimethylphenol |
0.50 % |
40.68 |
MW, MP (ID |
Details on result:
| Experimental Database Structure Match: | ||||||||
| Name : 2,4-DIMETHYLPHENOL | ||||||||
| CAS Num : 000105-67-9 | ||||||||
| Exp MP (deg C): 24.5 | ||||||||
| Exp BP (deg C): 210.9 | ||||||||
| Exp VP (mm Hg): 1.02E-01 | ||||||||
| (Pa ): 1.36E+001 | ||||||||
| Exp VP (deg C): 25 | ||||||||
| Exp VP ref : DAUBERT,TE & DANNER,RP (1993) | ||||||||
| SMILES : Cc1ccc(O)c(C)c1 | ||||||||
| CHEM : | ||||||||
| MOL FOR: C8 H10 O1 | ||||||||
| MOL WT : 122.17 | ID | 943.17 | ||||||
| ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ||||||||
| Boiling Point: 210.67 deg C (Adapted Stein and Brown Method) | ID | 226.85 °C | ||||||
| Melting Point: 57.42 deg C (Adapted Joback Method) | ||||||||
| Melting Point: 9.35 deg C (Gold and Ogle Method) | ||||||||
| Mean Melt Pt : 33.38 deg C (Joback; Gold,Ogle Methods) | ||||||||
| Selected MP: 25.37 deg C (Weighted Value) | ID | 350 °C | ||||||
| Vapor Pressure Estimations (25 deg C): | ||||||||
| (Using BP: 210.90 deg C (exp database)) | ||||||||
| (MP not used for liquids) | ||||||||
| VP: 0.113 mm Hg (Antoine Method) | ||||||||
| : 15 Pa (Antoine Method) | ||||||||
| VP: 0.0952 mm Hg (Modified Grain Method) | ||||||||
| : 12.7 Pa (Modified Grain Method) | ||||||||
| VP: 0.318 mm Hg (Mackay Method) | ||||||||
| : 42.4 Pa (Mackay Method) | ||||||||
| Selected VP: 0.104 mm Hg (Mean of Antoine & Grain methods) | ||||||||
| : 13.9 Pa (Mean of Antoine & Grain methods) | ID | 1.33E-4 Pa | ||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| Group | 2 | -CH3 | 21.98 | 43.96 | ||||||||
| Group | 1 | -OH (phenol) | 70.48 | 70.48 | ||||||||
| Group | 3 | CH (aromatic) | 28.53 | 85.59 | ||||||||
| Group | 3 | -C (aromatic) | 30.76 | 92.28 | ||||||||
| * | | Equation Constant | | 198.18 | ||||||||
| =============+====================+==========+========= | ||||||||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 490.49 | ||||||||
| RESULT- corr | BOILING POINT in deg Kelvin | 483.83 | ||||||||
| | BOILING POINT in deg C | 210.67 | ||||||||
| ------------------------------------------------------- | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| Group | 2 | -CH3 | -5.10 | -10.20 | ||||||||
| Group | 1 | -OH (phenol) | 82.83 | 82.83 | ||||||||
| Group | 3 | CH (aromatic) | 8.13 | 24.39 | ||||||||
| Group | 3 | -C (aromatic) | 37.02 | 111.06 | ||||||||
| * | | Equation Constant | | 122.50 | ||||||||
| =============+====================+==========+========= | ||||||||
| RESULT | MELTING POINT in deg Kelvin | 330.58 | ||||||||
| | MELTING POINT in deg C | 57.42 | ||||||||
| ------------------------------------------------------- | ||||||||
| Experimental Database Structure Match: | ||||||||
| Name : 2,4,6-TRIMETHYLPHENOL | ||||||||
| CAS Num : 000527-60-6 | ||||||||
| Exp MP (deg C): 73 | ||||||||
| Exp BP (deg C): 220 | ||||||||
| Exp VP (mm Hg): 1.74E-02 (extrapolated) | ||||||||
| (Pa ): 2.32E+000 | ||||||||
| Exp VP (deg C): 25 | ||||||||
| Exp VP ref : BOUBLIK,T ET AL. (1984) | ||||||||
| SMILES : Cc1cc(C)c(O)c(C)c1 | ||||||||
| CHEM : | ||||||||
| MOL FOR: C9 H12 O1 | ||||||||
| MOL WT : 136.20 | ID | 943.17 | ||||||
| ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ||||||||
| Boiling Point: 229.63 deg C (Adapted Stein and Brown Method) | OD | 226.85 °C | ||||||
| Melting Point: 81.21 deg C (Adapted Joback Method) | ||||||||
| Melting Point: 20.42 deg C (Gold and Ogle Method) | ||||||||
| Mean Melt Pt : 50.81 deg C (Joback; Gold,Ogle Methods) | ||||||||
| Selected MP: 40.68 deg C (Weighted Value) | ID | 350 °C | ||||||
| Vapor Pressure Estimations (25 deg C): | ||||||||
| (Using BP: 220.00 deg C (exp database)) | ||||||||
| (Using MP: 73.00 deg C (exp database)) | ||||||||
| VP: 0.0238 mm Hg (Antoine Method) | ||||||||
| : 3.17 Pa (Antoine Method) | ||||||||
| VP: 0.0204 mm Hg (Modified Grain Method) | ||||||||
| : 2.73 Pa (Modified Grain Method) | ||||||||
| VP: 0.0687 mm Hg (Mackay Method) | ||||||||
| : 9.16 Pa (Mackay Method) | ||||||||
| Selected VP: 0.0204 mm Hg (Modified Grain Method) | ||||||||
| : 2.73 Pa (Modified Grain Method) | ID | 1.33E-4 Pa | ||||||
| Subcooled liquid VP: 0.0519 mm Hg (25 deg C, exp database VP ) | ||||||||
| : 6.92 Pa (25 deg C, exp database VP ) | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| Group | 3 | -CH3 | 21.98 | 65.94 | ||||||||
| Group | 1 | -OH (phenol) | 70.48 | 70.48 | ||||||||
| Group | 2 | CH (aromatic) | 28.53 | 57.06 | ||||||||
| Group | 4 | -C (aromatic) | 30.76 | 123.04 | ||||||||
| * | | Equation Constant | | 198.18 | ||||||||
| =============+====================+==========+========= | ||||||||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 514.70 | ||||||||
| RESULT- corr | BOILING POINT in deg Kelvin | 502.79 | ||||||||
| | BOILING POINT in deg C | 229.63 | ||||||||
| ------------------------------------------------------- | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||||||||
| -------+-----+--------------------+----------+--------- | ||||||||
| Group | 3 | -CH3 | -5.10 | -15.30 | ||||||||
| Group | 1 | -OH (phenol) | 82.83 | 82.83 | ||||||||
| Group | 2 | CH (aromatic) | 8.13 | 16.26 | ||||||||
| Group | 4 | -C (aromatic) | 37.02 | 148.08 | ||||||||
| * | | Equation Constant | | 122.50 | ||||||||
| =============+====================+==========+========= | ||||||||
| RESULT | MELTING POINT in deg Kelvin | 354.37 | ||||||||
| | MELTING POINT in deg C | 81.21 | ||||||||
| ------------------------------------------------------- | ||||||||
The MP value for 2,4 xylenol was reported as 25 (1)˚C. The number in the bracket indicated uncertainty.
The following information was reported for the test substance in the Merck Index:
Crystals, bp766 211.5°, mp 25.4-26°: Jacobsen, Ber. 11, 17 (1878); 18, 3463 (1885); also reported as mp 24.54 ±0.01°, bp760 210.931 ±0.001° (Andon et al., 1960).
Description of key information
The melting point of the test substance was predicted using the Joback and Gold and Ogle methods of the MPBPWIN v1.44 program of EPI SuiteTM V.4.11 (US EPA, 2021)
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- 24.54 °C
Additional information
The MP values for the main constituent and the impurity were predicted to be 25.37 and 40.68 °C respectively at 101325 Pa.The prediction for the main constituent was similar to the values reported in the handbooks which ranged from ranged from 24.54-26 °C (Budavari (Merck Index), 2001; Haynes (CRC handbook), 2017), indicating an overall low melting point for the test substance.
Further, considering that the predictions for the main constituent and the impurity are in the same range, the lowest melting point value of the main constituent at the standard atmopsheric pressure has been considered further for hazard/risk assessment.
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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