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EC number: 500-240-0 | CAS number: 68958-77-0
Physical & Chemical properties
Vapour pressure
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Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- From 04 March 2004 to 01 November 2004
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- static method
- Key result
- Temp.:
- 20 °C
- Vapour pressure:
- 0.19 Pa
- Conclusions:
- Under the test conditions, the vapour pressure of the test substance was 0.19 +/- 0.01 Pa (i.e. (1.14 +/- 0.08) x 103 mm Hg) at 20 °C.
- Executive summary:
A study was conducted to determine the vapour pressure of the test substance using the static technique, according to OECD Guideline 104 and EU Method A.4, in compliance with GLP. Under the test conditions, the vapour pressure of the test substance was 0.19 +/- 0.01 Pa (i.e. (1.14 +/- 0.08) x 103 mm Hg) 20 °C (Van der Baan-Treur, 2004).
- Endpoint:
- vapour pressure
- 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
- 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 vapour pressure (VP) value for the test substance were estimated using the Modified Grain method of the MPBPWIN v1.44 program (EPI SuiteTM v4.11). Since the test substance is a UVCB, VP values at the required temperatures were predicted for the individual constituents using SMILES codes as the input parameter.
- Type of method:
- other: Modified Grain Method
- Key result
- Test no.:
- #2
- Temp.:
- ca. 60 °C
- Vapour pressure:
- ca. 15.6 Pa
- Remarks on result:
- other: Weighted average vapour pressure estimation using MPBPWIN v.1.44
- Key result
- Test no.:
- #3
- Temp.:
- ca. 85 °C
- Vapour pressure:
- ca. 79.8 Pa
- Remarks on result:
- other: Weighted average vapour pressure estimation using MPBPWIN v.1.44
- Conclusions:
- Using the Modified Grain method of the MPBPWIN v1.44 program (EPI SuiteTM v4.11), the weighted average VP values at 20, 40, 60, 70, 80 and 85 ˚C were calculated as 0.56, 3.4, 15.6, 31.1, 58.9 and 79.8 Pa respectively.
- Executive summary:
The vapour pressure (VP) value for the test substance were estimated using the Modified Grain method of the MPBPWIN v1.44 program (EPI SuiteTMv4.11). SMILES codes were used as the input parameter for the vapour pressure estimation for the individual constituents. Using the Modified Grain method, the VP values for the individual constituents of the test substance ranged from 2.15E-41 to 4.72 at 20°C, 2.52E-37 to 28.5 at 40°C, 9.11E-34 to 132 Pa at 60°C, 3.76E-32 to 262 at 70°C, 1.25E-30 to 497 at 80°C and 6.64E-30 to 673 Pa at 85°C (US EPA, 2019). Since not all constituents meet the MW, MP, BP and VP molecular descriptor domain criteria as defined in the MPBPVP user guide of EPI Suite TM, the VP predictions were considered to be less accurate. Considering that the chemistry of the constituents are similar and to reduce this variability/uncertanity a weighted average has been calculated, which takes into account the percentage of the constituent in the substance. Hence, the weighted average VP values at 20, 40, 60, 70, 80 and 85 ˚C were calculated as 0.56, 3.4, 15.6, 31.1, 58.9 and 79.8 Pa respectively, indicating the test substance to have an overall low volatility potential (ECHA, 2017).
Referenceopen allclose all
QSAR Prediction results
Table 1. MPBPWIN v.1.44 based vapour pressure estimates (20, 40 and 60˚C))
Constituents |
Name |
% (w/w) Boundary |
Molecular weight (Mi, g/mol) |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
VP (Pa at 20˚C from Episuite) |
VP (Pa at 20˚C) * xi |
Domain evaluation |
VP (Pa at 40˚C from Episuite) |
VP (Pa at 40˚C) * xi |
Domain evaluation |
VP (Pa at 60˚C from Episuite) |
VP (Pa at 60˚C) * xi |
Domain evaluation |
1 |
Tri-functionalised BADGE |
≥0.5-≤4 |
1013.07 |
0.0171 |
1.15E-27 |
1.97E-29 |
OD - MW, BP, VPand ID - MP |
1.32E-24 |
2.26E-26 |
OD - MW, BP, VPand ID - MP |
6.18E-22 |
1.06E-23 |
OD - MW, BP, VPand ID - MP |
2 |
Di-functionalised BADGE |
≥55-≤70 |
800.86 |
0.6018 |
1.54E-23 |
9.27E-24 |
ID - MW, MP andOD - BP, VP |
9.38E-21 |
5.64E-21 |
ID - MW, MP andOD - BP, VP |
2.53E-18 |
1.52E-18 |
ID - MW, MP andOD - BP, VP |
3 |
Mono-functionalised BADGE |
≥10-≤17 |
688.73 |
0.1512 |
7.37E-22 |
1.11E-22 |
ID - MW, MP andOD - BP, VP |
3.40E-19 |
5.14E-20 |
ID - MW, MP andOD - BP, VP |
7.15E-17 |
1.08E-17 |
ID - MW, MP andOD - BP, VP |
4 |
Dimers |
≥5-≤20 |
1259.37 |
0.0765 |
2.15E-41 |
1.65E-42 |
OD - MW, BP, VPand ID - MP |
2.52E-37 |
1.93E-38 |
OD - MW, BP, VPand ID - MP |
9.11E-34 |
6.97E-35 |
OD - MW, BP, VPand ID - MP |
5 |
Tripropylene glycol monoacrylate |
<=3 |
130.14 |
0.1185 |
4.72 |
5.59E-01 |
ID - MW, MP, BP, VP |
28.5 |
3.38E+00 |
ID - MW, MP, BP, VP |
132 |
1.56E+01 |
ID - MW, MP, BP, VP |
6 |
(HPA-SA)n |
≥0.1-≤4 |
442.42 |
0.0349 |
3.8E-05 |
1.34E-06 |
ID - MW, MP andOD - BP, VP |
0.000745 |
2.60E-05 |
ID - MW, MP, VP andOD - BP |
9.72E-03 |
3.39E-04 |
ID - MW, MP andOD - BP, VP |
1 |
0.56 |
|
|
3.4 |
|
|
15.6 |
|
OD = Out of domain; ID – In domain; MW = Molecular weight; MP = Melting point; BP = Boiling point; VP = Vapour pressure
Orangefont values indicate descriptors which are out of domain
Table 2. MPBPWIN v.1.44 based vapour pressure estimates (70, 80 and 85˚C)
Constituents |
Name |
% (w/w) Boundary |
Molecular weight (Mi, g/mol) |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
VP (Pa at 70˚C from Episuite) |
VP (Pa at 70˚C) * xi |
Domain evaluation |
VP (Pa at 80˚C from Episuite) |
VP (Pa at 80˚C) * xi |
Domain evaluation |
VP (Pa at 85˚C from Episuite) |
VP (Pa at 85˚C) * xi |
Domain evaluation |
1 |
Tri-functionalised BADGE |
≥0.5-≤4 |
1013.07 |
0.0171 |
1.01E-20 |
1.73E-22 |
OD - MW, BP, VPand ID - MP |
1.39E-19 |
2.38E-21 |
OD - MW, BP, VPand ID - MP |
4.86E-19 |
8.32E-21 |
OD - MW, BP, VPand ID - MP |
2 |
Di-functionalised BADGE |
≥55-≤70 |
800.86 |
0.6018 |
3.20E-17 |
1.93E-17 |
ID - MW, MP andOD - BP, VP |
3.47E-16 |
2.09E-16 |
ID - MW, MP andOD - BP, VP |
1.08E-15 |
6.50E-16 |
ID - MW, MP andOD - BP, VP |
3 |
Mono-functionalised BADGE |
≥10-≤17 |
688.73 |
0.1512 |
8.08E-16 |
1.22E-16 |
ID - MW, MP andOD - BP, VP |
7.88E-15 |
1.19E-15 |
ID - MW, MP andOD - BP, VP |
2.34E-14 |
3.54E-15 |
ID - MW, MP andOD - BP, VP |
4 |
Dimers |
≥5-≤20 |
1259.37 |
0.0765 |
3.76E-32 |
2.88E-33 |
OD - MW, BP, VPand ID - MP |
1.25E-30 |
9.57E-32 |
OD - MW, BP, VPand ID - MP |
6.64E-30 |
5.08E-31 |
OD - MW, BP, VPand ID - MP |
5 |
Tripropylene glycol monoacrylate |
<=3 |
130.14 |
0.1185 |
262 |
3.10E+01 |
ID - MW, MP, BP, VP |
497 |
5.89E+01 |
ID - MW, MP, BP, VP |
673 |
7.98E+01 |
ID - MW, MP, BP, VP |
6 |
(HPA-SA)n |
≥0.1-≤4 |
442.42 |
0.0349 |
0.031 |
1.08E-03 |
ID - MW, MP, VP andOD - BP |
0.0914 |
3.19E-03 |
ID - MW, MP, VP andOD - BP |
1.53E-01 |
5.33E-03 |
ID - MW, MP and VP;OD - BP |
1 |
31.1 |
|
|
58.9 |
|
|
79.8 |
|
ID - In Domain, OD - Out Domain
BP - Boiling Point, MP - Melting Point, VP - Vapour pressure, MW - Molecular weight
Details on results
| 40 degrees | 60 degrees | 70 degrees | 80 degrees | 85 degrees | |||||||||||||||
| Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | ||||||||||||||||
| SMILES : O(C(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(COc1ccc(cc1)C(c2ccc(cc2)OCC(COC | SMILES : O(C(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(COc1ccc(cc1)C(c2ccc(cc2)OCC(COC | Experimental Database Structure Match: no data | SMILES : O(C(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(COc1ccc(cc1)C(c2ccc(cc2)OCC(COC | SMILES : O(C(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(COc1ccc(cc1)C(c2ccc(cc2)OCC(COC | |||||||||||||||
| (=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C)COC(=O)(CCC(=O)(OC(COC(=O)(C= | (=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C)COC(=O)(CCC(=O)(OC(COC(=O)(C= | (=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C)COC(=O)(CCC(=O)(OC(COC(=O)(C= | (=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C)COC(=O)(CCC(=O)(OC(COC(=O)(C= | ||||||||||||||||
| C))C)) | C))C)) | SMILES : O(C(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(COc1ccc(cc1)C(c2ccc(cc2)OCC(COC | C))C)) | C))C)) | |||||||||||||||
| CHEM : | CHEM : | (=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C)COC(=O)(CCC(=O)(OC(COC(=O)(C= | CHEM : | CHEM : | |||||||||||||||
| MOL FOR: C51 H64 O21 | MOL FOR: C51 H64 O21 | C))C)) | MOL FOR: C51 H64 O21 | MW | Max | MOL FOR: C51 H64 O21 | MW | Max | |||||||||||
| MOL WT : 1013.07 | MW | Max | MOL WT : 1013.07 | MW | Max | CHEM : | MOL WT : 1013.07 | OD | 943.17 | MOL WT : 1013.07 | OD | 943.17 | |||||||
| ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | OD | 943.17 | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | OD | 943.17 | MOL FOR: C51 H64 O21 | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | |||||||||||
| MOL WT : 1013.07 | MW | Max | |||||||||||||||||
| BP | Max | BP | Max | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | OD | 943.17 | |||||||||||||
| Boiling Point: 956.62 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Boiling Point: 956.62 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Boiling Point: 956.62 deg C (Adapted Stein and Brown Method) | BP | Max | Boiling Point: 956.62 deg C (Adapted Stein and Brown Method) | BP | Max | ||||||||
| BP | Max | OD | 226.85 | OD | 226.85 | ||||||||||||||
| Melting Point: 349.84 deg C (Adapted Joback Method) | Melting Point: 349.84 deg C (Adapted Joback Method) | Boiling Point: 956.62 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Melting Point: 349.84 deg C (Adapted Joback Method) | Melting Point: 349.84 deg C (Adapted Joback Method) | |||||||||||||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | Melting Point: 349.84 deg C (Gold and Ogle Method) | Melting Point: 349.84 deg C (Gold and Ogle Method) | Melting Point: 349.84 deg C (Gold and Ogle Method) | ||||||||||||||||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP | Max | Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP | Max | Melting Point: 349.84 deg C (Adapted Joback Method) | Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP | Max | Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP | Max | |||||||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 | Selected MP: 349.84 deg C (Weighted Value) | ID | 350 | Melting Point: 349.84 deg C (Gold and Ogle Method) | Selected MP: 349.84 deg C (Weighted Value) | ID | 350 | Selected MP: 349.84 deg C (Weighted Value) | ID | 350 | |||||||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP | Max | |||||||||||||||||
| Vapor Pressure Estimations (40 deg C): | Vapor Pressure Estimations (60 deg C): | Selected MP: 349.84 deg C (Weighted Value) | ID | 350 | Vapor Pressure Estimations (80 deg C): | Vapor Pressure Estimations (85 deg C): | |||||||||||||
| (Using BP: 956.62 deg C (estimated)) | (Using BP: 956.62 deg C (estimated)) | (Using BP: 956.62 deg C (estimated)) | (Using BP: 956.62 deg C (estimated)) | ||||||||||||||||
| (Using MP: 349.84 deg C (estimated)) | (Using MP: 349.84 deg C (estimated)) | Vapor Pressure Estimations (70 deg C): | (Using MP: 349.84 deg C (estimated)) | (Using MP: 349.84 deg C (estimated)) | |||||||||||||||
| VP: 2.33E-052 mm Hg (Antoine Method) | VP: 2.76E-042 mm Hg (Antoine Method) | (Using BP: 956.62 deg C (estimated)) | VP: 4.54E-035 mm Hg (Antoine Method) | VP: 1.42E-033 mm Hg (Antoine Method) | |||||||||||||||
| : 0 Pa (Antoine Method) | : 3.68E-040 Pa (Antoine Method) | (Using MP: 349.84 deg C (estimated)) | : 6.05E-033 Pa (Antoine Method) | : 1.9E-031 Pa (Antoine Method) | |||||||||||||||
| VP: 9.87E-027 mm Hg (Modified Grain Method) | VP: 4.64E-024 mm Hg (Modified Grain Method) | VP: 2.11E-038 mm Hg (Antoine Method) | VP: 1.04E-021 mm Hg (Modified Grain Method) | VP: 3.65E-021 mm Hg (Modified Grain Method) | |||||||||||||||
| : 1.32E-024 Pa (Modified Grain Method) | : 6.18E-022 Pa (Modified Grain Method) | : 2.81E-036 Pa (Antoine Method) | : 1.39E-019 Pa (Modified Grain Method) | : 4.86E-019 Pa (Modified Grain Method) | |||||||||||||||
| VP: 1.15E-021 mm Hg (Mackay Method) | VP: 1.95E-019 mm Hg (Mackay Method) | VP: 7.56E-023 mm Hg (Modified Grain Method) | VP: 1.79E-017 mm Hg (Mackay Method) | VP: 5.11E-017 mm Hg (Mackay Method) | |||||||||||||||
| : 1.53E-019 Pa (Mackay Method) | : 2.6E-017 Pa (Mackay Method) | : 1.01E-020 Pa (Modified Grain Method) | : 2.39E-015 Pa (Mackay Method) | : 6.82E-015 Pa (Mackay Method) | VP | Max | |||||||||||||
| Selected VP: 9.87E-027 mm Hg (Modified Grain Method) | VP | Max | Selected VP: 4.64E-024 mm Hg (Modified Grain Method) | VP | Max | VP: 2.01E-018 mm Hg (Mackay Method) | Selected VP: 1.04E-021 mm Hg (Modified Grain Method) | OD | 1.33E-04 | Selected VP: 3.65E-021 mm Hg (Modified Grain Method) | OD | 1.33E-04 | |||||||
| : 1.32E-024 Pa (Modified Grain Method) | OD | 1.33E-04 | : 6.18E-022 Pa (Modified Grain Method) | OD | 1.33E-04 | : 2.68E-016 Pa (Mackay Method) | : 1.39E-019 Pa (Modified Grain Method) | : 4.86E-019 Pa (Modified Grain Method) | |||||||||||
| Subcooled liquid VP: 2.16E-023 mm Hg (40 deg C, Mod-Grain method) | Subcooled liquid VP: 3.7E-021 mm Hg (60 deg C, Mod-Grain method) | Selected VP: 7.56E-023 mm Hg (Modified Grain Method) | Subcooled liquid VP: 3.45E-019 mm Hg (80 deg C, Mod-Grain method) | Subcooled liquid VP: 9.87E-019 mm Hg (85 deg C, Mod-Grain method) | |||||||||||||||
| : 2.87E-021 Pa (40 deg C, Mod-Grain method) | : 4.94E-019 Pa (60 deg C, Mod-Grain method) | : 1.01E-020 Pa (Modified Grain Method) | OD | 1.33E-04 | : 4.6E-017 Pa (80 deg C, Mod-Grain method) | : 1.32E-016 Pa (85 deg C, Mod-Grain method) | |||||||||||||
| Subcooled liquid VP: 3.83E-020 mm Hg (70 deg C, Mod-Grain method) | |||||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | : 5.11E-018 Pa (70 deg C, Mod-Grain method) | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| Group | 5 | -CH3 | 21.98 | 109.90 | Group | 5 | -CH3 | 21.98 | 109.90 | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | Group | 5 | -CH3 | 21.98 | 109.90 | Group | 5 | -CH3 | 21.98 | 109.90 | |||||||||||||||
| Group | 13 | -CH2- | 24.22 | 314.86 | Group | 13 | -CH2- | 24.22 | 314.86 | -------+-----+--------------------+----------+--------- | Group | 13 | -CH2- | 24.22 | 314.86 | Group | 13 | -CH2- | 24.22 | 314.86 | |||||||||||||||
| Group | 5 | >CH- | 11.86 | 59.30 | Group | 5 | >CH- | 11.86 | 59.30 | Group | 5 | -CH3 | 21.98 | 109.90 | Group | 5 | >CH- | 11.86 | 59.30 | Group | 5 | >CH- | 11.86 | 59.30 | |||||||||||||||
| Group | 1 | >C< | 4.50 | 4.50 | Group | 1 | >C< | 4.50 | 4.50 | Group | 13 | -CH2- | 24.22 | 314.86 | Group | 1 | >C< | 4.50 | 4.50 | Group | 1 | >C< | 4.50 | 4.50 | |||||||||||||||
| Group | 3 | =CH2 | 16.44 | 49.32 | Group | 3 | =CH2 | 16.44 | 49.32 | Group | 5 | >CH- | 11.86 | 59.30 | Group | 3 | =CH2 | 16.44 | 49.32 | Group | 3 | =CH2 | 16.44 | 49.32 | |||||||||||||||
| Group | 3 | =CH- | 27.95 | 83.85 | Group | 3 | =CH- | 27.95 | 83.85 | Group | 1 | >C< | 4.50 | 4.50 | Group | 3 | =CH- | 27.95 | 83.85 | Group | 3 | =CH- | 27.95 | 83.85 | |||||||||||||||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | Group | 2 | -O- (nonring) | 25.16 | 50.32 | Group | 3 | =CH2 | 16.44 | 49.32 | Group | 2 | -O- (nonring) | 25.16 | 50.32 | Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||||||||||||||
| Group | 9 | -COO- (ester) | 78.85 | 709.65 | Group | 9 | -COO- (ester) | 78.85 | 709.65 | Group | 3 | =CH- | 27.95 | 83.85 | Group | 9 | -COO- (ester) | 78.85 | 709.65 | Group | 9 | -COO- (ester) | 78.85 | 709.65 | |||||||||||||||
| Group | 8 | CH (aromatic) | 28.53 | 228.24 | Group | 8 | CH (aromatic) | 28.53 | 228.24 | Group | 2 | -O- (nonring) | 25.16 | 50.32 | Group | 8 | CH (aromatic) | 28.53 | 228.24 | Group | 8 | CH (aromatic) | 28.53 | 228.24 | |||||||||||||||
| Group | 4 | -C (aromatic) | 30.76 | 123.04 | Group | 4 | -C (aromatic) | 30.76 | 123.04 | Group | 9 | -COO- (ester) | 78.85 | 709.65 | Group | 4 | -C (aromatic) | 30.76 | 123.04 | Group | 4 | -C (aromatic) | 30.76 | 123.04 | |||||||||||||||
| Group | 1 | -OH (secondary) | 80.63 | 80.63 | Group | 1 | -OH (secondary) | 80.63 | 80.63 | Group | 8 | CH (aromatic) | 28.53 | 228.24 | Group | 1 | -OH (secondary) | 80.63 | 80.63 | Group | 1 | -OH (secondary) | 80.63 | 80.63 | |||||||||||||||
| Corr | 1 | Diester-type | -35.00 | -35.00 | Corr | 1 | Diester-type | -35.00 | -35.00 | Group | 4 | -C (aromatic) | 30.76 | 123.04 | Corr | 1 | Diester-type | -35.00 | -35.00 | Corr | 1 | Diester-type | -35.00 | -35.00 | |||||||||||||||
| * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | Group | 1 | -OH (secondary) | 80.63 | 80.63 | * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | |||||||||||||||
| =============+====================+==========+========= | =============+====================+==========+========= | Corr | 1 | Diester-type | -35.00 | -35.00 | =============+====================+==========+========= | =============+====================+==========+========= | |||||||||||||||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1976.79 | RESULT-uncorr| BOILING POINT in deg Kelvin | 1976.79 | * | | Equation Constant | | 198.18 | RESULT-uncorr| BOILING POINT in deg Kelvin | 1976.79 | RESULT-uncorr| BOILING POINT in deg Kelvin | 1976.79 | |||||||||||||||
| RESULT- corr | BOILING POINT in deg Kelvin | 1229.78 | RESULT- corr | BOILING POINT in deg Kelvin | 1229.78 | =============+====================+==========+========= | RESULT- corr | BOILING POINT in deg Kelvin | 1229.78 | RESULT- corr | BOILING POINT in deg Kelvin | 1229.78 | |||||||||||||||
| | BOILING POINT in deg C | 956.62 | | BOILING POINT in deg C | 956.62 | RESULT-uncorr| BOILING POINT in deg Kelvin | 1976.79 | | BOILING POINT in deg C | 956.62 | | BOILING POINT in deg C | 956.62 | |||||||||||||||
| ------------------------------------------------------- | ------------------------------------------------------- | RESULT- corr | BOILING POINT in deg Kelvin | 1229.78 | ------------------------------------------------------- | ------------------------------------------------------- | |||||||||||||||
| | BOILING POINT in deg C | 956.62 | |||||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | ------------------------------------------------------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| Group | 5 | -CH3 | -5.10 | -25.50 | Group | 5 | -CH3 | -5.10 | -25.50 | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | Group | 5 | -CH3 | -5.10 | -25.50 | Group | 5 | -CH3 | -5.10 | -25.50 | |||||||||||||||
| Group | 13 | -CH2- | 11.27 | 146.51 | Group | 13 | -CH2- | 11.27 | 146.51 | -------+-----+--------------------+----------+--------- | Group | 13 | -CH2- | 11.27 | 146.51 | Group | 13 | -CH2- | 11.27 | 146.51 | |||||||||||||||
| Group | 5 | >CH- | 12.64 | 63.20 | Group | 5 | >CH- | 12.64 | 63.20 | Group | 5 | -CH3 | -5.10 | -25.50 | Group | 5 | >CH- | 12.64 | 63.20 | Group | 5 | >CH- | 12.64 | 63.20 | |||||||||||||||
| Group | 1 | >C< | 46.43 | 46.43 | Group | 1 | >C< | 46.43 | 46.43 | Group | 13 | -CH2- | 11.27 | 146.51 | Group | 1 | >C< | 46.43 | 46.43 | Group | 1 | >C< | 46.43 | 46.43 | |||||||||||||||
| Group | 3 | =CH2 | -4.32 | -12.96 | Group | 3 | =CH2 | -4.32 | -12.96 | Group | 5 | >CH- | 12.64 | 63.20 | Group | 3 | =CH2 | -4.32 | -12.96 | Group | 3 | =CH2 | -4.32 | -12.96 | |||||||||||||||
| Group | 3 | =CH- | 8.73 | 26.19 | Group | 3 | =CH- | 8.73 | 26.19 | Group | 1 | >C< | 46.43 | 46.43 | Group | 3 | =CH- | 8.73 | 26.19 | Group | 3 | =CH- | 8.73 | 26.19 | |||||||||||||||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | Group | 2 | -O- (nonring) | 22.23 | 44.46 | Group | 3 | =CH2 | -4.32 | -12.96 | Group | 2 | -O- (nonring) | 22.23 | 44.46 | Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||||||||||||||
| Group | 9 | -COO- (ester) | 53.60 | 482.40 | Group | 9 | -COO- (ester) | 53.60 | 482.40 | Group | 3 | =CH- | 8.73 | 26.19 | Group | 9 | -COO- (ester) | 53.60 | 482.40 | Group | 9 | -COO- (ester) | 53.60 | 482.40 | |||||||||||||||
| Group | 8 | CH (aromatic) | 8.13 | 65.04 | Group | 8 | CH (aromatic) | 8.13 | 65.04 | Group | 2 | -O- (nonring) | 22.23 | 44.46 | Group | 8 | CH (aromatic) | 8.13 | 65.04 | Group | 8 | CH (aromatic) | 8.13 | 65.04 | |||||||||||||||
| Group | 4 | -C (aromatic) | 37.02 | 148.08 | Group | 4 | -C (aromatic) | 37.02 | 148.08 | Group | 9 | -COO- (ester) | 53.60 | 482.40 | Group | 4 | -C (aromatic) | 37.02 | 148.08 | Group | 4 | -C (aromatic) | 37.02 | 148.08 | |||||||||||||||
| Group | 1 | -OH (secondary) | 44.45 | 44.45 | Group | 1 | -OH (secondary) | 44.45 | 44.45 | Group | 8 | CH (aromatic) | 8.13 | 65.04 | Group | 1 | -OH (secondary) | 44.45 | 44.45 | Group | 1 | -OH (secondary) | 44.45 | 44.45 | |||||||||||||||
| Corr | 1 | Diester-type | -130.00 | -130.00 | Corr | 1 | Diester-type | -130.00 | -130.00 | Group | 4 | -C (aromatic) | 37.02 | 148.08 | Corr | 1 | Diester-type | -130.00 | -130.00 | Corr | 1 | Diester-type | -130.00 | -130.00 | |||||||||||||||
| * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | Group | 1 | -OH (secondary) | 44.45 | 44.45 | * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | |||||||||||||||
| =============+====================+==========+========= | =============+====================+==========+========= | Corr | 1 | Diester-type | -130.00 | -130.00 | =============+====================+==========+========= | =============+====================+==========+========= | |||||||||||||||
| RESULT | MELTING POINT in deg Kelvin | 1020.80 | RESULT | MELTING POINT in deg Kelvin | 1020.80 | * | | Equation Constant | | 122.50 | RESULT | MELTING POINT in deg Kelvin | 1020.80 | RESULT | MELTING POINT in deg Kelvin | 1020.80 | |||||||||||||||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | =============+====================+==========+========= | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||||||||||||||
| | MELTING POINT in deg C | 349.84 | | MELTING POINT in deg C | 349.84 | RESULT | MELTING POINT in deg Kelvin | 1020.80 | | MELTING POINT in deg C | 349.84 | | MELTING POINT in deg C | 349.84 | |||||||||||||||
| ------------------------------------------------------- | ------------------------------------------------------- | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | ------------------------------------------------------- | ------------------------------------------------------- | |||||||||||||||
| | MELTING POINT in deg C | 349.84 | |||||||||||||||||||
| Constituent 2 | Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | ------------------------------------------------------- | Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | ||||||||||||||
| SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC( | SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC( | Experimental Database Structure Match: no data | SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC( | SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC( | |||||||||||||||
| COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C | COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C | COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C | COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C | ||||||||||||||||
| CHEM : | CHEM : | SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC( | CHEM : | CHEM : | |||||||||||||||
| MOL FOR: C41 H52 O16 | MW | Max | MOL FOR: C41 H52 O16 | MW | Max | COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C | MOL FOR: C41 H52 O16 | MOL FOR: C41 H52 O16 | |||||||||||
| MOL WT : 800.86 | ID | 943.17 | MOL WT : 800.86 | ID | 943.17 | CHEM : | MOL WT : 800.86 | MW | Max | MOL WT : 800.86 | MW | Max | |||||||
| ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | MOL FOR: C41 H52 O16 | MW | Max | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ID | 943.17 | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ID | 943.17 | |||||||||
| MOL WT : 800.86 | ID | 943.17 | |||||||||||||||||
| BP | Max | BP | Max | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | |||||||||||||||
| Boiling Point: 809.63 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Boiling Point: 809.63 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Boiling Point: 809.63 deg C (Adapted Stein and Brown Method) | BP | Max | Boiling Point: 809.63 deg C (Adapted Stein and Brown Method) | BP | Max | ||||||||
| BP | Max | OD | 226.85 | OD | 226.85 | ||||||||||||||
| Melting Point: 349.84 deg C (Adapted Joback Method) | Melting Point: 349.84 deg C (Adapted Joback Method) | Boiling Point: 809.63 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Melting Point: 349.84 deg C (Adapted Joback Method) | Melting Point: 349.84 deg C (Adapted Joback Method) | |||||||||||||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | Melting Point: 349.84 deg C (Gold and Ogle Method) | Melting Point: 349.84 deg C (Gold and Ogle Method) | Melting Point: 349.84 deg C (Gold and Ogle Method) | ||||||||||||||||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP | Max | Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP | Max | Melting Point: 349.84 deg C (Adapted Joback Method) | Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | |||||||||||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 | Selected MP: 349.84 deg C (Weighted Value) | ID | 350 | Melting Point: 349.84 deg C (Gold and Ogle Method) | Selected MP: 349.84 deg C (Weighted Value) | MP | Max | Selected MP: 349.84 deg C (Weighted Value) | MP | Max | |||||||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP | Max | ID | 350 | ID | 350 | |||||||||||||
| Vapor Pressure Estimations (40 deg C): | Vapor Pressure Estimations (60 deg C): | Selected MP: 349.84 deg C (Weighted Value) | ID | 350 | Vapor Pressure Estimations (80 deg C): | Vapor Pressure Estimations (85 deg C): | |||||||||||||
| (Using BP: 809.63 deg C (estimated)) | (Using BP: 809.63 deg C (estimated)) | (Using BP: 809.63 deg C (estimated)) | (Using BP: 809.63 deg C (estimated)) | ||||||||||||||||
| (Using MP: 349.84 deg C (estimated)) | (Using MP: 349.84 deg C (estimated)) | Vapor Pressure Estimations (70 deg C): | (Using MP: 349.84 deg C (estimated)) | (Using MP: 349.84 deg C (estimated)) | |||||||||||||||
| VP: 1.37E-035 mm Hg (Antoine Method) | VP: 1.19E-029 mm Hg (Antoine Method) | (Using BP: 809.63 deg C (estimated)) | VP: 4.27E-025 mm Hg (Antoine Method) | VP: 4.06E-024 mm Hg (Antoine Method) | |||||||||||||||
| : 1.83E-033 Pa (Antoine Method) | : 1.59E-027 Pa (Antoine Method) | (Using MP: 349.84 deg C (estimated)) | : 5.7E-023 Pa (Antoine Method) | : 5.42E-022 Pa (Antoine Method) | |||||||||||||||
| VP: 7.04E-023 mm Hg (Modified Grain Method) | VP: 1.9E-020 mm Hg (Modified Grain Method) | VP: 3.12E-027 mm Hg (Antoine Method) | VP: 2.61E-018 mm Hg (Modified Grain Method) | VP: 8.13E-018 mm Hg (Modified Grain Method) | |||||||||||||||
| : 9.38E-021 Pa (Modified Grain Method) | : 2.53E-018 Pa (Modified Grain Method) | : 4.16E-025 Pa (Antoine Method) | : 3.47E-016 Pa (Modified Grain Method) | : 1.08E-015 Pa (Modified Grain Method) | |||||||||||||||
| VP: 9.37E-018 mm Hg (Mackay Method) | VP: 8.5E-016 mm Hg (Mackay Method) | VP: 2.4E-019 mm Hg (Modified Grain Method) | VP: 4.49E-014 mm Hg (Mackay Method) | VP: 1.12E-013 mm Hg (Mackay Method) | |||||||||||||||
| : 1.25E-015 Pa (Mackay Method) | : 1.13E-013 Pa (Mackay Method) | : 3.2E-017 Pa (Modified Grain Method) | : 5.98E-012 Pa (Mackay Method) | : 1.5E-011 Pa (Mackay Method) | |||||||||||||||
| Selected VP: 7.04E-023 mm Hg (Modified Grain Method) | VP | Max | Selected VP: 1.9E-020 mm Hg (Modified Grain Method) | VP | Max | VP: 6.57E-015 mm Hg (Mackay Method) | Selected VP: 2.61E-018 mm Hg (Modified Grain Method) | Selected VP: 8.13E-018 mm Hg (Modified Grain Method) | |||||||||||
| : 9.38E-021 Pa (Modified Grain Method) | OD | 1.33E-04 | : 2.53E-018 Pa (Modified Grain Method) | OD | 1.33E-04 | : 8.76E-013 Pa (Mackay Method) | : 3.47E-016 Pa (Modified Grain Method) | : 1.08E-015 Pa (Modified Grain Method) | |||||||||||
| Subcooled liquid VP: 1.54E-019 mm Hg (40 deg C, Mod-Grain method) | Subcooled liquid VP: 1.52E-017 mm Hg (60 deg C, Mod-Grain method) | Selected VP: 2.4E-019 mm Hg (Modified Grain Method) | VP | Max | Subcooled liquid VP: 8.64E-016 mm Hg (80 deg C, Mod-Grain method) | VP | Max | Subcooled liquid VP: 2.2E-015 mm Hg (85 deg C, Mod-Grain method) | VP | Max | |||||||||
| : 2.05E-017 Pa (40 deg C, Mod-Grain method) | : 2.02E-015 Pa (60 deg C, Mod-Grain method) | : 3.2E-017 Pa (Modified Grain Method) | OD | 1.33E-04 | : 1.15E-013 Pa (80 deg C, Mod-Grain method) | OD | 1.33E-04 | : 2.93E-013 Pa (85 deg C, Mod-Grain method) | OD | 1.33E-04 | |||||||||
| Subcooled liquid VP: 1.22E-016 mm Hg (70 deg C, Mod-Grain method) | |||||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | : 1.62E-014 Pa (70 deg C, Mod-Grain method) | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| Group | 4 | -CH3 | 21.98 | 87.92 | Group | 4 | -CH3 | 21.98 | 87.92 | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | Group | 4 | -CH3 | 21.98 | 87.92 | Group | 4 | -CH3 | 21.98 | 87.92 | |||||||||||||||
| Group | 10 | -CH2- | 24.22 | 242.20 | Group | 10 | -CH2- | 24.22 | 242.20 | -------+-----+--------------------+----------+--------- | Group | 10 | -CH2- | 24.22 | 242.20 | Group | 10 | -CH2- | 24.22 | 242.20 | |||||||||||||||
| Group | 4 | >CH- | 11.86 | 47.44 | Group | 4 | >CH- | 11.86 | 47.44 | Group | 4 | -CH3 | 21.98 | 87.92 | Group | 4 | >CH- | 11.86 | 47.44 | Group | 4 | >CH- | 11.86 | 47.44 | |||||||||||||||
| Group | 1 | >C< | 4.50 | 4.50 | Group | 1 | >C< | 4.50 | 4.50 | Group | 10 | -CH2- | 24.22 | 242.20 | Group | 1 | >C< | 4.50 | 4.50 | Group | 1 | >C< | 4.50 | 4.50 | |||||||||||||||
| Group | 2 | =CH2 | 16.44 | 32.88 | Group | 2 | =CH2 | 16.44 | 32.88 | Group | 4 | >CH- | 11.86 | 47.44 | Group | 2 | =CH2 | 16.44 | 32.88 | Group | 2 | =CH2 | 16.44 | 32.88 | |||||||||||||||
| Group | 2 | =CH- | 27.95 | 55.90 | Group | 2 | =CH- | 27.95 | 55.90 | Group | 1 | >C< | 4.50 | 4.50 | Group | 2 | =CH- | 27.95 | 55.90 | Group | 2 | =CH- | 27.95 | 55.90 | |||||||||||||||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | Group | 2 | -O- (nonring) | 25.16 | 50.32 | Group | 2 | =CH2 | 16.44 | 32.88 | Group | 2 | -O- (nonring) | 25.16 | 50.32 | Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||||||||||||||
| Group | 6 | -COO- (ester) | 78.85 | 473.10 | Group | 6 | -COO- (ester) | 78.85 | 473.10 | Group | 2 | =CH- | 27.95 | 55.90 | Group | 6 | -COO- (ester) | 78.85 | 473.10 | Group | 6 | -COO- (ester) | 78.85 | 473.10 | |||||||||||||||
| Group | 8 | CH (aromatic) | 28.53 | 228.24 | Group | 8 | CH (aromatic) | 28.53 | 228.24 | Group | 2 | -O- (nonring) | 25.16 | 50.32 | Group | 8 | CH (aromatic) | 28.53 | 228.24 | Group | 8 | CH (aromatic) | 28.53 | 228.24 | |||||||||||||||
| Group | 4 | -C (aromatic) | 30.76 | 123.04 | Group | 4 | -C (aromatic) | 30.76 | 123.04 | Group | 6 | -COO- (ester) | 78.85 | 473.10 | Group | 4 | -C (aromatic) | 30.76 | 123.04 | Group | 4 | -C (aromatic) | 30.76 | 123.04 | |||||||||||||||
| Group | 2 | -OH (secondary) | 80.63 | 161.26 | Group | 2 | -OH (secondary) | 80.63 | 161.26 | Group | 8 | CH (aromatic) | 28.53 | 228.24 | Group | 2 | -OH (secondary) | 80.63 | 161.26 | Group | 2 | -OH (secondary) | 80.63 | 161.26 | |||||||||||||||
| Corr | 1 | Diester-type | -35.00 | -35.00 | Corr | 1 | Diester-type | -35.00 | -35.00 | Group | 4 | -C (aromatic) | 30.76 | 123.04 | Corr | 1 | Diester-type | -35.00 | -35.00 | Corr | 1 | Diester-type | -35.00 | -35.00 | |||||||||||||||
| * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | Group | 2 | -OH (secondary) | 80.63 | 161.26 | * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | |||||||||||||||
| =============+====================+==========+========= | =============+====================+==========+========= | Corr | 1 | Diester-type | -35.00 | -35.00 | =============+====================+==========+========= | =============+====================+==========+========= | |||||||||||||||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1669.98 | RESULT-uncorr| BOILING POINT in deg Kelvin | 1669.98 | * | | Equation Constant | | 198.18 | RESULT-uncorr| BOILING POINT in deg Kelvin | 1669.98 | RESULT-uncorr| BOILING POINT in deg Kelvin | 1669.98 | |||||||||||||||
| RESULT- corr | BOILING POINT in deg Kelvin | 1082.79 | RESULT- corr | BOILING POINT in deg Kelvin | 1082.79 | =============+====================+==========+========= | RESULT- corr | BOILING POINT in deg Kelvin | 1082.79 | RESULT- corr | BOILING POINT in deg Kelvin | 1082.79 | |||||||||||||||
| | BOILING POINT in deg C | 809.63 | | BOILING POINT in deg C | 809.63 | RESULT-uncorr| BOILING POINT in deg Kelvin | 1669.98 | | BOILING POINT in deg C | 809.63 | | BOILING POINT in deg C | 809.63 | |||||||||||||||
| ------------------------------------------------------- | ------------------------------------------------------- | RESULT- corr | BOILING POINT in deg Kelvin | 1082.79 | ------------------------------------------------------- | ------------------------------------------------------- | |||||||||||||||
| | BOILING POINT in deg C | 809.63 | |||||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | ------------------------------------------------------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| Group | 4 | -CH3 | -5.10 | -20.40 | Group | 4 | -CH3 | -5.10 | -20.40 | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | Group | 4 | -CH3 | -5.10 | -20.40 | Group | 4 | -CH3 | -5.10 | -20.40 | |||||||||||||||
| Group | 10 | -CH2- | 11.27 | 112.70 | Group | 10 | -CH2- | 11.27 | 112.70 | -------+-----+--------------------+----------+--------- | Group | 10 | -CH2- | 11.27 | 112.70 | Group | 10 | -CH2- | 11.27 | 112.70 | |||||||||||||||
| Group | 4 | >CH- | 12.64 | 50.56 | Group | 4 | >CH- | 12.64 | 50.56 | Group | 4 | -CH3 | -5.10 | -20.40 | Group | 4 | >CH- | 12.64 | 50.56 | Group | 4 | >CH- | 12.64 | 50.56 | |||||||||||||||
| Group | 1 | >C< | 46.43 | 46.43 | Group | 1 | >C< | 46.43 | 46.43 | Group | 10 | -CH2- | 11.27 | 112.70 | Group | 1 | >C< | 46.43 | 46.43 | Group | 1 | >C< | 46.43 | 46.43 | |||||||||||||||
| Group | 2 | =CH2 | -4.32 | -8.64 | Group | 2 | =CH2 | -4.32 | -8.64 | Group | 4 | >CH- | 12.64 | 50.56 | Group | 2 | =CH2 | -4.32 | -8.64 | Group | 2 | =CH2 | -4.32 | -8.64 | |||||||||||||||
| Group | 2 | =CH- | 8.73 | 17.46 | Group | 2 | =CH- | 8.73 | 17.46 | Group | 1 | >C< | 46.43 | 46.43 | Group | 2 | =CH- | 8.73 | 17.46 | Group | 2 | =CH- | 8.73 | 17.46 | |||||||||||||||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | Group | 2 | -O- (nonring) | 22.23 | 44.46 | Group | 2 | =CH2 | -4.32 | -8.64 | Group | 2 | -O- (nonring) | 22.23 | 44.46 | Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||||||||||||||
| Group | 6 | -COO- (ester) | 53.60 | 321.60 | Group | 6 | -COO- (ester) | 53.60 | 321.60 | Group | 2 | =CH- | 8.73 | 17.46 | Group | 6 | -COO- (ester) | 53.60 | 321.60 | Group | 6 | -COO- (ester) | 53.60 | 321.60 | |||||||||||||||
| Group | 8 | CH (aromatic) | 8.13 | 65.04 | Group | 8 | CH (aromatic) | 8.13 | 65.04 | Group | 2 | -O- (nonring) | 22.23 | 44.46 | Group | 8 | CH (aromatic) | 8.13 | 65.04 | Group | 8 | CH (aromatic) | 8.13 | 65.04 | |||||||||||||||
| Group | 4 | -C (aromatic) | 37.02 | 148.08 | Group | 4 | -C (aromatic) | 37.02 | 148.08 | Group | 6 | -COO- (ester) | 53.60 | 321.60 | Group | 4 | -C (aromatic) | 37.02 | 148.08 | Group | 4 | -C (aromatic) | 37.02 | 148.08 | |||||||||||||||
| Group | 2 | -OH (secondary) | 44.45 | 88.90 | Group | 2 | -OH (secondary) | 44.45 | 88.90 | Group | 8 | CH (aromatic) | 8.13 | 65.04 | Group | 2 | -OH (secondary) | 44.45 | 88.90 | Group | 2 | -OH (secondary) | 44.45 | 88.90 | |||||||||||||||
| Corr | 1 | Diester-type | -130.00 | -130.00 | Corr | 1 | Diester-type | -130.00 | -130.00 | Group | 4 | -C (aromatic) | 37.02 | 148.08 | Corr | 1 | Diester-type | -130.00 | -130.00 | Corr | 1 | Diester-type | -130.00 | -130.00 | |||||||||||||||
| * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | Group | 2 | -OH (secondary) | 44.45 | 88.90 | * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | |||||||||||||||
| =============+====================+==========+========= | =============+====================+==========+========= | Corr | 1 | Diester-type | -130.00 | -130.00 | =============+====================+==========+========= | =============+====================+==========+========= | |||||||||||||||
| RESULT | MELTING POINT in deg Kelvin | 858.69 | RESULT | MELTING POINT in deg Kelvin | 858.69 | * | | Equation Constant | | 122.50 | RESULT | MELTING POINT in deg Kelvin | 858.69 | RESULT | MELTING POINT in deg Kelvin | 858.69 | |||||||||||||||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | =============+====================+==========+========= | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||||||||||||||
| | MELTING POINT in deg C | 349.84 | | MELTING POINT in deg C | 349.84 | RESULT | MELTING POINT in deg Kelvin | 858.69 | | MELTING POINT in deg C | 349.84 | | MELTING POINT in deg C | 349.84 | |||||||||||||||
| ------------------------------------------------------- | ------------------------------------------------------- | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | ------------------------------------------------------- | ------------------------------------------------------- | |||||||||||||||
| | MELTING POINT in deg C | 349.84 | |||||||||||||||||||
| Constituent 3 | Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | ------------------------------------------------------- | Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | ||||||||||||||
| Experimental Database Structure Match: no data | |||||||||||||||||||
| SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(O)))C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)( | SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(O)))C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)( | SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(O)))C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)( | SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(O)))C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)( | ||||||||||||||||
| OC(COC(=O)(C=C))C)))O)(C)C | OC(COC(=O)(C=C))C)))O)(C)C | SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(O)))C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)( | OC(COC(=O)(C=C))C)))O)(C)C | OC(COC(=O)(C=C))C)))O)(C)C | |||||||||||||||
| CHEM : | CHEM : | OC(COC(=O)(C=C))C)))O)(C)C | CHEM : | CHEM : | |||||||||||||||
| MOL FOR: C35 H44 O14 | MW | Max | MOL FOR: C35 H44 O14 | MW | Max | CHEM : | MOL FOR: C35 H44 O14 | MOL FOR: C35 H44 O14 | |||||||||||
| MOL WT : 688.73 | ID | 943.17 | MOL WT : 688.73 | ID | 943.17 | MOL FOR: C35 H44 O14 | MOL WT : 688.73 | MW | Max | MOL WT : 688.73 | MW | Max | |||||||
| ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | MOL WT : 688.73 | MW | Max | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ID | 943.17 | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ID | 943.17 | |||||||||
| ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ID | 943.17 | |||||||||||||||||
| BP | Max | BP | Max | ||||||||||||||||
| Boiling Point: 766.35 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Boiling Point: 766.35 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Boiling Point: 766.35 deg C (Adapted Stein and Brown Method) | BP | Max | Boiling Point: 766.35 deg C (Adapted Stein and Brown Method) | BP | Max | ||||||||
| Boiling Point: 766.35 deg C (Adapted Stein and Brown Method) | BP | Max | OD | 226.85 | OD | 226.85 | |||||||||||||
| Melting Point: 349.84 deg C (Adapted Joback Method) | Melting Point: 349.84 deg C (Adapted Joback Method) | OD | 226.85 | Melting Point: 349.84 deg C (Adapted Joback Method) | Melting Point: 349.84 deg C (Adapted Joback Method) | ||||||||||||||
| Melting Point: 333.81 deg C (Gold and Ogle Method) | Melting Point: 333.81 deg C (Gold and Ogle Method) | Melting Point: 349.84 deg C (Adapted Joback Method) | Melting Point: 333.81 deg C (Gold and Ogle Method) | Melting Point: 333.81 deg C (Gold and Ogle Method) | |||||||||||||||
| Mean Melt Pt : 341.83 deg C (Joback; Gold,Ogle Methods) | MP | Max | Mean Melt Pt : 341.83 deg C (Joback; Gold,Ogle Methods) | MP | Max | Melting Point: 333.81 deg C (Gold and Ogle Method) | Mean Melt Pt : 341.83 deg C (Joback; Gold,Ogle Methods) | Mean Melt Pt : 341.83 deg C (Joback; Gold,Ogle Methods) | |||||||||||
| Selected MP: 337.02 deg C (Weighted Value) | ID | 350 | Selected MP: 337.02 deg C (Weighted Value) | ID | 350 | Mean Melt Pt : 341.83 deg C (Joback; Gold,Ogle Methods) | Selected MP: 337.02 deg C (Weighted Value) | MP | Max | Selected MP: 337.02 deg C (Weighted Value) | MP | Max | |||||||
| Selected MP: 337.02 deg C (Weighted Value) | MP | Max | ID | 350 | ID | 350 | |||||||||||||
| Vapor Pressure Estimations (40 deg C): | Vapor Pressure Estimations (60 deg C): | ID | 350 | Vapor Pressure Estimations (80 deg C): | Vapor Pressure Estimations (85 deg C): | ||||||||||||||
| (Using BP: 766.35 deg C (estimated)) | (Using BP: 766.35 deg C (estimated)) | Vapor Pressure Estimations (70 deg C): | (Using BP: 766.35 deg C (estimated)) | (Using BP: 766.35 deg C (estimated)) | |||||||||||||||
| (Using MP: 337.02 deg C (estimated)) | (Using MP: 337.02 deg C (estimated)) | (Using BP: 766.35 deg C (estimated)) | (Using MP: 337.02 deg C (estimated)) | (Using MP: 337.02 deg C (estimated)) | |||||||||||||||
| VP: 2.04E-031 mm Hg (Antoine Method) | VP: 2.62E-026 mm Hg (Antoine Method) | (Using MP: 337.02 deg C (estimated)) | VP: 2.48E-022 mm Hg (Antoine Method) | VP: 1.8E-021 mm Hg (Antoine Method) | |||||||||||||||
| : 2.72E-029 Pa (Antoine Method) | : 3.49E-024 Pa (Antoine Method) | VP: 3.33E-024 mm Hg (Antoine Method) | : 3.3E-020 Pa (Antoine Method) | : 2.4E-019 Pa (Antoine Method) | |||||||||||||||
| VP: 2.55E-021 mm Hg (Modified Grain Method) | VP: 5.36E-019 mm Hg (Modified Grain Method) | : 4.44E-022 Pa (Antoine Method) | VP: 5.91E-017 mm Hg (Modified Grain Method) | VP: 1.75E-016 mm Hg (Modified Grain Method) | |||||||||||||||
| : 3.4E-019 Pa (Modified Grain Method) | : 7.15E-017 Pa (Modified Grain Method) | VP: 6.06E-018 mm Hg (Modified Grain Method) | : 7.88E-015 Pa (Modified Grain Method) | : 2.34E-014 Pa (Modified Grain Method) | |||||||||||||||
| VP: 1.66E-016 mm Hg (Mackay Method) | VP: 1.23E-014 mm Hg (Mackay Method) | : 8.08E-016 Pa (Modified Grain Method) | VP: 5.45E-013 mm Hg (Mackay Method) | VP: 1.31E-012 mm Hg (Mackay Method) | |||||||||||||||
| : 2.21E-014 Pa (Mackay Method) | : 1.64E-012 Pa (Mackay Method) | VP: 8.69E-014 mm Hg (Mackay Method) | : 7.27E-011 Pa (Mackay Method) | : 1.75E-010 Pa (Mackay Method) | |||||||||||||||
| Selected VP: 2.55E-021 mm Hg (Modified Grain Method) | VP | Max | Selected VP: 5.36E-019 mm Hg (Modified Grain Method) | VP | Max | : 1.16E-011 Pa (Mackay Method) | Selected VP: 5.91E-017 mm Hg (Modified Grain Method) | VP | Max | Selected VP: 1.75E-016 mm Hg (Modified Grain Method) | VP | Max | |||||||
| : 3.4E-019 Pa (Modified Grain Method) | OD | 1.33E-04 | : 7.15E-017 Pa (Modified Grain Method) | OD | 1.33E-04 | Selected VP: 6.06E-018 mm Hg (Modified Grain Method) | VP | Max | : 7.88E-015 Pa (Modified Grain Method) | OD | 1.33E-04 | : 2.34E-014 Pa (Modified Grain Method) | OD | 1.33E-04 | |||||
| Subcooled liquid VP: 3.88E-018 mm Hg (40 deg C, Mod-Grain method) | Subcooled liquid VP: 3.07E-016 mm Hg (60 deg C, Mod-Grain method) | : 8.08E-016 Pa (Modified Grain Method) | OD | 1.33E-04 | Subcooled liquid VP: 1.44E-014 mm Hg (80 deg C, Mod-Grain method) | Subcooled liquid VP: 3.5E-014 mm Hg (85 deg C, Mod-Grain method) | |||||||||||||
| : 5.17E-016 Pa (40 deg C, Mod-Grain method) | : 4.09E-014 Pa (60 deg C, Mod-Grain method) | Subcooled liquid VP: 2.23E-015 mm Hg (70 deg C, Mod-Grain method) | : 1.92E-012 Pa (80 deg C, Mod-Grain method) | : 4.67E-012 Pa (85 deg C, Mod-Grain method) | |||||||||||||||
| : 2.97E-013 Pa (70 deg C, Mod-Grain method) | |||||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | ||||||||||||||||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | -------+-----+--------------------+----------+--------- | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| Group | 3 | -CH3 | 21.98 | 65.94 | Group | 3 | -CH3 | 21.98 | 65.94 | -------+-----+--------------------+----------+--------- | Group | 3 | -CH3 | 21.98 | 65.94 | Group | 3 | -CH3 | 21.98 | 65.94 | |||||||||||||||
| Group | 9 | -CH2- | 24.22 | 217.98 | Group | 9 | -CH2- | 24.22 | 217.98 | Group | 3 | -CH3 | 21.98 | 65.94 | Group | 9 | -CH2- | 24.22 | 217.98 | Group | 9 | -CH2- | 24.22 | 217.98 | |||||||||||||||
| Group | 3 | >CH- | 11.86 | 35.58 | Group | 3 | >CH- | 11.86 | 35.58 | Group | 9 | -CH2- | 24.22 | 217.98 | Group | 3 | >CH- | 11.86 | 35.58 | Group | 3 | >CH- | 11.86 | 35.58 | |||||||||||||||
| Group | 1 | >C< | 4.50 | 4.50 | Group | 1 | >C< | 4.50 | 4.50 | Group | 3 | >CH- | 11.86 | 35.58 | Group | 1 | >C< | 4.50 | 4.50 | Group | 1 | >C< | 4.50 | 4.50 | |||||||||||||||
| Group | 1 | =CH2 | 16.44 | 16.44 | Group | 1 | =CH2 | 16.44 | 16.44 | Group | 1 | >C< | 4.50 | 4.50 | Group | 1 | =CH2 | 16.44 | 16.44 | Group | 1 | =CH2 | 16.44 | 16.44 | |||||||||||||||
| Group | 1 | =CH- | 27.95 | 27.95 | Group | 1 | =CH- | 27.95 | 27.95 | Group | 1 | =CH2 | 16.44 | 16.44 | Group | 1 | =CH- | 27.95 | 27.95 | Group | 1 | =CH- | 27.95 | 27.95 | |||||||||||||||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | Group | 2 | -O- (nonring) | 25.16 | 50.32 | Group | 1 | =CH- | 27.95 | 27.95 | Group | 2 | -O- (nonring) | 25.16 | 50.32 | Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||||||||||||||
| Group | 1 | -COOH (acid) | 169.83 | 169.83 | Group | 1 | -COOH (acid) | 169.83 | 169.83 | Group | 2 | -O- (nonring) | 25.16 | 50.32 | Group | 1 | -COOH (acid) | 169.83 | 169.83 | Group | 1 | -COOH (acid) | 169.83 | 169.83 | |||||||||||||||
| Group | 4 | -COO- (ester) | 78.85 | 315.40 | Group | 4 | -COO- (ester) | 78.85 | 315.40 | Group | 1 | -COOH (acid) | 169.83 | 169.83 | Group | 4 | -COO- (ester) | 78.85 | 315.40 | Group | 4 | -COO- (ester) | 78.85 | 315.40 | |||||||||||||||
| Group | 8 | CH (aromatic) | 28.53 | 228.24 | Group | 8 | CH (aromatic) | 28.53 | 228.24 | Group | 4 | -COO- (ester) | 78.85 | 315.40 | Group | 8 | CH (aromatic) | 28.53 | 228.24 | Group | 8 | CH (aromatic) | 28.53 | 228.24 | |||||||||||||||
| Group | 4 | -C (aromatic) | 30.76 | 123.04 | Group | 4 | -C (aromatic) | 30.76 | 123.04 | Group | 8 | CH (aromatic) | 28.53 | 228.24 | Group | 4 | -C (aromatic) | 30.76 | 123.04 | Group | 4 | -C (aromatic) | 30.76 | 123.04 | |||||||||||||||
| Group | 2 | -OH (secondary) | 80.63 | 161.26 | Group | 2 | -OH (secondary) | 80.63 | 161.26 | Group | 4 | -C (aromatic) | 30.76 | 123.04 | Group | 2 | -OH (secondary) | 80.63 | 161.26 | Group | 2 | -OH (secondary) | 80.63 | 161.26 | |||||||||||||||
| Corr | 1 | Diester-type | -35.00 | -35.00 | Corr | 1 | Diester-type | -35.00 | -35.00 | Group | 2 | -OH (secondary) | 80.63 | 161.26 | Corr | 1 | Diester-type | -35.00 | -35.00 | Corr | 1 | Diester-type | -35.00 | -35.00 | |||||||||||||||
| * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | Corr | 1 | Diester-type | -35.00 | -35.00 | * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | |||||||||||||||
| =============+====================+==========+========= | =============+====================+==========+========= | * | | Equation Constant | | 198.18 | =============+====================+==========+========= | =============+====================+==========+========= | |||||||||||||||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1579.66 | RESULT-uncorr| BOILING POINT in deg Kelvin | 1579.66 | =============+====================+==========+========= | RESULT-uncorr| BOILING POINT in deg Kelvin | 1579.66 | RESULT-uncorr| BOILING POINT in deg Kelvin | 1579.66 | |||||||||||||||
| RESULT- corr | BOILING POINT in deg Kelvin | 1039.52 | RESULT- corr | BOILING POINT in deg Kelvin | 1039.52 | RESULT-uncorr| BOILING POINT in deg Kelvin | 1579.66 | RESULT- corr | BOILING POINT in deg Kelvin | 1039.52 | RESULT- corr | BOILING POINT in deg Kelvin | 1039.52 | |||||||||||||||
| | BOILING POINT in deg C | 766.36 | | BOILING POINT in deg C | 766.36 | RESULT- corr | BOILING POINT in deg Kelvin | 1039.52 | | BOILING POINT in deg C | 766.36 | | BOILING POINT in deg C | 766.36 | |||||||||||||||
| ------------------------------------------------------- | ------------------------------------------------------- | | BOILING POINT in deg C | 766.36 | ------------------------------------------------------- | ------------------------------------------------------- | |||||||||||||||
| ------------------------------------------------------- | |||||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | ||||||||||||||||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | -------+-----+--------------------+----------+--------- | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| Group | 3 | -CH3 | -5.10 | -15.30 | Group | 3 | -CH3 | -5.10 | -15.30 | -------+-----+--------------------+----------+--------- | Group | 3 | -CH3 | -5.10 | -15.30 | Group | 3 | -CH3 | -5.10 | -15.30 | |||||||||||||||
| Group | 9 | -CH2- | 11.27 | 101.43 | Group | 9 | -CH2- | 11.27 | 101.43 | Group | 3 | -CH3 | -5.10 | -15.30 | Group | 9 | -CH2- | 11.27 | 101.43 | Group | 9 | -CH2- | 11.27 | 101.43 | |||||||||||||||
| Group | 3 | >CH- | 12.64 | 37.92 | Group | 3 | >CH- | 12.64 | 37.92 | Group | 9 | -CH2- | 11.27 | 101.43 | Group | 3 | >CH- | 12.64 | 37.92 | Group | 3 | >CH- | 12.64 | 37.92 | |||||||||||||||
| Group | 1 | >C< | 46.43 | 46.43 | Group | 1 | >C< | 46.43 | 46.43 | Group | 3 | >CH- | 12.64 | 37.92 | Group | 1 | >C< | 46.43 | 46.43 | Group | 1 | >C< | 46.43 | 46.43 | |||||||||||||||
| Group | 1 | =CH2 | -4.32 | -4.32 | Group | 1 | =CH2 | -4.32 | -4.32 | Group | 1 | >C< | 46.43 | 46.43 | Group | 1 | =CH2 | -4.32 | -4.32 | Group | 1 | =CH2 | -4.32 | -4.32 | |||||||||||||||
| Group | 1 | =CH- | 8.73 | 8.73 | Group | 1 | =CH- | 8.73 | 8.73 | Group | 1 | =CH2 | -4.32 | -4.32 | Group | 1 | =CH- | 8.73 | 8.73 | Group | 1 | =CH- | 8.73 | 8.73 | |||||||||||||||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | Group | 2 | -O- (nonring) | 22.23 | 44.46 | Group | 1 | =CH- | 8.73 | 8.73 | Group | 2 | -O- (nonring) | 22.23 | 44.46 | Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||||||||||||||
| Group | 1 | -COOH (acid) | 155.50 | 155.50 | Group | 1 | -COOH (acid) | 155.50 | 155.50 | Group | 2 | -O- (nonring) | 22.23 | 44.46 | Group | 1 | -COOH (acid) | 155.50 | 155.50 | Group | 1 | -COOH (acid) | 155.50 | 155.50 | |||||||||||||||
| Group | 4 | -COO- (ester) | 53.60 | 214.40 | Group | 4 | -COO- (ester) | 53.60 | 214.40 | Group | 1 | -COOH (acid) | 155.50 | 155.50 | Group | 4 | -COO- (ester) | 53.60 | 214.40 | Group | 4 | -COO- (ester) | 53.60 | 214.40 | |||||||||||||||
| Group | 8 | CH (aromatic) | 8.13 | 65.04 | Group | 8 | CH (aromatic) | 8.13 | 65.04 | Group | 4 | -COO- (ester) | 53.60 | 214.40 | Group | 8 | CH (aromatic) | 8.13 | 65.04 | Group | 8 | CH (aromatic) | 8.13 | 65.04 | |||||||||||||||
| Group | 4 | -C (aromatic) | 37.02 | 148.08 | Group | 4 | -C (aromatic) | 37.02 | 148.08 | Group | 8 | CH (aromatic) | 8.13 | 65.04 | Group | 4 | -C (aromatic) | 37.02 | 148.08 | Group | 4 | -C (aromatic) | 37.02 | 148.08 | |||||||||||||||
| Group | 2 | -OH (secondary) | 44.45 | 88.90 | Group | 2 | -OH (secondary) | 44.45 | 88.90 | Group | 4 | -C (aromatic) | 37.02 | 148.08 | Group | 2 | -OH (secondary) | 44.45 | 88.90 | Group | 2 | -OH (secondary) | 44.45 | 88.90 | |||||||||||||||
| Corr | 1 | Diester-type | -130.00 | -130.00 | Corr | 1 | Diester-type | -130.00 | -130.00 | Group | 2 | -OH (secondary) | 44.45 | 88.90 | Corr | 1 | Diester-type | -130.00 | -130.00 | Corr | 1 | Diester-type | -130.00 | -130.00 | |||||||||||||||
| * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | Corr | 1 | Diester-type | -130.00 | -130.00 | * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | |||||||||||||||
| =============+====================+==========+========= | =============+====================+==========+========= | * | | Equation Constant | | 122.50 | =============+====================+==========+========= | =============+====================+==========+========= | |||||||||||||||
| RESULT | MELTING POINT in deg Kelvin | 883.77 | RESULT | MELTING POINT in deg Kelvin | 883.77 | =============+====================+==========+========= | RESULT | MELTING POINT in deg Kelvin | 883.77 | RESULT | MELTING POINT in deg Kelvin | 883.77 | |||||||||||||||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | RESULT | MELTING POINT in deg Kelvin | 883.77 | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||||||||||||||
| | MELTING POINT in deg C | 349.84 | | MELTING POINT in deg C | 349.84 | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | | MELTING POINT in deg C | 349.84 | | MELTING POINT in deg C | 349.84 | |||||||||||||||
| ------------------------------------------------------- | ------------------------------------------------------- | | MELTING POINT in deg C | 349.84 | ------------------------------------------------------- | ------------------------------------------------------- | |||||||||||||||
| ------------------------------------------------------- | |||||||||||||||||||
| Constituent 4 | Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | ||||||||||||||
| SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC( | SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC( | SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC( | SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC( | SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC( | |||||||||||||||
| COC(=O)(CCC(=O)(OCC(COc3ccc(cc3)C(c4ccc(cc4)OCC(O)COC(=O)(CCC(=O)(OC( | COC(=O)(CCC(=O)(OCC(COc3ccc(cc3)C(c4ccc(cc4)OCC(O)COC(=O)(CCC(=O)(OC( | COC(=O)(CCC(=O)(OCC(COc3ccc(cc3)C(c4ccc(cc4)OCC(O)COC(=O)(CCC(=O)(OC( | COC(=O)(CCC(=O)(OCC(COc3ccc(cc3)C(c4ccc(cc4)OCC(O)COC(=O)(CCC(=O)(OC( | COC(=O)(CCC(=O)(OCC(COc3ccc(cc3)C(c4ccc(cc4)OCC(O)COC(=O)(CCC(=O)(OC( | |||||||||||||||
| COC(=O)(C=C))C)))(C)C)O)))O)(C)C | COC(=O)(C=C))C)))(C)C)O)))O)(C)C | COC(=O)(C=C))C)))(C)C)O)))O)(C)C | COC(=O)(C=C))C)))(C)C)O)))O)(C)C | COC(=O)(C=C))C)))(C)C)O)))O)(C)C | |||||||||||||||
| CHEM : | CHEM : | CHEM : | CHEM : | CHEM : | |||||||||||||||
| MOL FOR: C66 H82 O24 | MW | Max | MOL FOR: C66 H82 O24 | MW | Max | MOL FOR: C66 H82 O24 | MW | Max | MOL FOR: C66 H82 O24 | MW | Max | MOL FOR: C66 H82 O24 | MW | Max | |||||
| MOL WT : 1259.37 | OD | 943.17 | MOL WT : 1259.37 | OD | 943.17 | MOL WT : 1259.37 | OD | 943.17 | MOL WT : 1259.37 | OD | 943.17 | MOL WT : 1259.37 | OD | 943.17 | |||||
| ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | |||||||||||||||
| BP | Max | BP | Max | BP | Max | BP | Max | BP | Max | ||||||||||
| Boiling Point: 1259.05 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Boiling Point: 1259.05 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Boiling Point: 1259.05 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Boiling Point: 1259.05 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Boiling Point: 1259.05 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |||||
| Melting Point: 349.84 deg C (Adapted Joback Method) | Melting Point: 349.84 deg C (Adapted Joback Method) | Melting Point: 349.84 deg C (Adapted Joback Method) | Melting Point: 349.84 deg C (Adapted Joback Method) | Melting Point: 349.84 deg C (Adapted Joback Method) | |||||||||||||||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | Melting Point: 349.84 deg C (Gold and Ogle Method) | Melting Point: 349.84 deg C (Gold and Ogle Method) | Melting Point: 349.84 deg C (Gold and Ogle Method) | Melting Point: 349.84 deg C (Gold and Ogle Method) | |||||||||||||||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP | Max | Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP | Max | Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP | Max | Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP | Max | Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP | Max | |||||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 | Selected MP: 349.84 deg C (Weighted Value) | ID | 350 | Selected MP: 349.84 deg C (Weighted Value) | ID | 350 | Selected MP: 349.84 deg C (Weighted Value) | ID | 350 | Selected MP: 349.84 deg C (Weighted Value) | ID | 350 | |||||
| Vapor Pressure Estimations (40 deg C): | Vapor Pressure Estimations (60 deg C): | Vapor Pressure Estimations (70 deg C): | Vapor Pressure Estimations (80 deg C): | Vapor Pressure Estimations (85 deg C): | |||||||||||||||
| (Using BP: 1259.05 deg C (estimated)) | (Using BP: 1259.05 deg C (estimated)) | (Using BP: 1259.05 deg C (estimated)) | (Using BP: 1259.05 deg C (estimated)) | (Using BP: 1259.05 deg C (estimated)) | |||||||||||||||
| (Using MP: 349.84 deg C (estimated)) | (Using MP: 349.84 deg C (estimated)) | (Using MP: 349.84 deg C (estimated)) | (Using MP: 349.84 deg C (estimated)) | (Using MP: 349.84 deg C (estimated)) | |||||||||||||||
| VP: 1.23E-182 mm Hg (Antoine Method) | VP: 9.05E-120 mm Hg (Antoine Method) | VP: 9.96E-102 mm Hg (Antoine Method) | VP: 3.7E-088 mm Hg (Antoine Method) | VP: 1.47E-082 mm Hg (Antoine Method) | |||||||||||||||
| : 0 Pa (Antoine Method) | : 0 Pa (Antoine Method) | : 0 Pa (Antoine Method) | : 0 Pa (Antoine Method) | : 0 Pa (Antoine Method) | |||||||||||||||
| VP: 1.89E-039 mm Hg (Modified Grain Method) | VP: 6.83E-036 mm Hg (Modified Grain Method) | VP: 2.82E-034 mm Hg (Modified Grain Method) | VP: 9.34E-033 mm Hg (Modified Grain Method) | VP: 4.98E-032 mm Hg (Modified Grain Method) | |||||||||||||||
| : 2.52E-037 Pa (Modified Grain Method) | : 9.11E-034 Pa (Modified Grain Method) | : 3.76E-032 Pa (Modified Grain Method) | : 1.25E-030 Pa (Modified Grain Method) | : 6.64E-030 Pa (Modified Grain Method) | |||||||||||||||
| VP: 4.88E-030 mm Hg (Mackay Method) | VP: 3.06E-027 mm Hg (Mackay Method) | VP: 5.72E-026 mm Hg (Mackay Method) | VP: 8.98E-025 mm Hg (Mackay Method) | VP: 3.35E-024 mm Hg (Mackay Method) | |||||||||||||||
| : 6.5E-028 Pa (Mackay Method) | : 4.08E-025 Pa (Mackay Method) | : 7.63E-024 Pa (Mackay Method) | : 1.2E-022 Pa (Mackay Method) | : 4.47E-022 Pa (Mackay Method) | |||||||||||||||
| Selected VP: 1.89E-039 mm Hg (Modified Grain Method) | VP | Max | Selected VP: 6.83E-036 mm Hg (Modified Grain Method) | VP | Max | Selected VP: 2.82E-034 mm Hg (Modified Grain Method) | VP | Max | Selected VP: 9.34E-033 mm Hg (Modified Grain Method) | VP | Max | Selected VP: 4.98E-032 mm Hg (Modified Grain Method) | VP | Max | |||||
| : 2.52E-037 Pa (Modified Grain Method) | OD | 1.33E-04 | : 9.11E-034 Pa (Modified Grain Method) | OD | 1.33E-04 | : 3.76E-032 Pa (Modified Grain Method) | OD | 1.33E-04 | : 1.25E-030 Pa (Modified Grain Method) | OD | 1.33E-04 | : 6.64E-030 Pa (Modified Grain Method) | OD | 1.33E-04 | |||||
| Subcooled liquid VP: 4.13E-036 mm Hg (40 deg C, Mod-Grain method) | Subcooled liquid VP: 5.46E-033 mm Hg (60 deg C, Mod-Grain method) | Subcooled liquid VP: 1.43E-031 mm Hg (70 deg C, Mod-Grain method) | Subcooled liquid VP: 3.1E-030 mm Hg (80 deg C, Mod-Grain method) | Subcooled liquid VP: 1.35E-029 mm Hg (85 deg C, Mod-Grain method) | |||||||||||||||
| : 5.51E-034 Pa (40 deg C, Mod-Grain method) | : 7.28E-031 Pa (60 deg C, Mod-Grain method) | : 1.91E-029 Pa (70 deg C, Mod-Grain method) | : 4.13E-028 Pa (80 deg C, Mod-Grain method) | : 1.8E-027 Pa (85 deg C, Mod-Grain method) | |||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| Group | 6 | -CH3 | 21.98 | 131.88 | Group | 6 | -CH3 | 21.98 | 131.88 | Group | 6 | -CH3 | 21.98 | 131.88 | Group | 6 | -CH3 | 21.98 | 131.88 | Group | 6 | -CH3 | 21.98 | 131.88 | |||||||||||||||
| Group | 16 | -CH2- | 24.22 | 387.52 | Group | 16 | -CH2- | 24.22 | 387.52 | Group | 16 | -CH2- | 24.22 | 387.52 | Group | 16 | -CH2- | 24.22 | 387.52 | Group | 16 | -CH2- | 24.22 | 387.52 | |||||||||||||||
| Group | 6 | >CH- | 11.86 | 71.16 | Group | 6 | >CH- | 11.86 | 71.16 | Group | 6 | >CH- | 11.86 | 71.16 | Group | 6 | >CH- | 11.86 | 71.16 | Group | 6 | >CH- | 11.86 | 71.16 | |||||||||||||||
| Group | 2 | >C< | 4.50 | 9.00 | Group | 2 | >C< | 4.50 | 9.00 | Group | 2 | >C< | 4.50 | 9.00 | Group | 2 | >C< | 4.50 | 9.00 | Group | 2 | >C< | 4.50 | 9.00 | |||||||||||||||
| Group | 2 | =CH2 | 16.44 | 32.88 | Group | 2 | =CH2 | 16.44 | 32.88 | Group | 2 | =CH2 | 16.44 | 32.88 | Group | 2 | =CH2 | 16.44 | 32.88 | Group | 2 | =CH2 | 16.44 | 32.88 | |||||||||||||||
| Group | 2 | =CH- | 27.95 | 55.90 | Group | 2 | =CH- | 27.95 | 55.90 | Group | 2 | =CH- | 27.95 | 55.90 | Group | 2 | =CH- | 27.95 | 55.90 | Group | 2 | =CH- | 27.95 | 55.90 | |||||||||||||||
| Group | 4 | -O- (nonring) | 25.16 | 100.64 | Group | 4 | -O- (nonring) | 25.16 | 100.64 | Group | 4 | -O- (nonring) | 25.16 | 100.64 | Group | 4 | -O- (nonring) | 25.16 | 100.64 | Group | 4 | -O- (nonring) | 25.16 | 100.64 | |||||||||||||||
| Group | 8 | -COO- (ester) | 78.85 | 630.80 | Group | 8 | -COO- (ester) | 78.85 | 630.80 | Group | 8 | -COO- (ester) | 78.85 | 630.80 | Group | 8 | -COO- (ester) | 78.85 | 630.80 | Group | 8 | -COO- (ester) | 78.85 | 630.80 | |||||||||||||||
| Group | 16 | CH (aromatic) | 28.53 | 456.48 | Group | 16 | CH (aromatic) | 28.53 | 456.48 | Group | 16 | CH (aromatic) | 28.53 | 456.48 | Group | 16 | CH (aromatic) | 28.53 | 456.48 | Group | 16 | CH (aromatic) | 28.53 | 456.48 | |||||||||||||||
| Group | 8 | -C (aromatic) | 30.76 | 246.08 | Group | 8 | -C (aromatic) | 30.76 | 246.08 | Group | 8 | -C (aromatic) | 30.76 | 246.08 | Group | 8 | -C (aromatic) | 30.76 | 246.08 | Group | 8 | -C (aromatic) | 30.76 | 246.08 | |||||||||||||||
| Group | 4 | -OH (secondary) | 80.63 | 322.52 | Group | 4 | -OH (secondary) | 80.63 | 322.52 | Group | 4 | -OH (secondary) | 80.63 | 322.52 | Group | 4 | -OH (secondary) | 80.63 | 322.52 | Group | 4 | -OH (secondary) | 80.63 | 322.52 | |||||||||||||||
| Corr | 1 | Diester-type | -35.00 | -35.00 | Corr | 1 | Diester-type | -35.00 | -35.00 | Corr | 1 | Diester-type | -35.00 | -35.00 | Corr | 1 | Diester-type | -35.00 | -35.00 | Corr | 1 | Diester-type | -35.00 | -35.00 | |||||||||||||||
| * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | |||||||||||||||
| =============+====================+==========+========= | =============+====================+==========+========= | =============+====================+==========+========= | =============+====================+==========+========= | =============+====================+==========+========= | |||||||||||||||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 2608.04 | RESULT-uncorr| BOILING POINT in deg Kelvin | 2608.04 | RESULT-uncorr| BOILING POINT in deg Kelvin | 2608.04 | RESULT-uncorr| BOILING POINT in deg Kelvin | 2608.04 | RESULT-uncorr| BOILING POINT in deg Kelvin | 2608.04 | |||||||||||||||
| RESULT- corr | BOILING POINT in deg Kelvin | 1532.21 | RESULT- corr | BOILING POINT in deg Kelvin | 1532.21 | RESULT- corr | BOILING POINT in deg Kelvin | 1532.21 | RESULT- corr | BOILING POINT in deg Kelvin | 1532.21 | RESULT- corr | BOILING POINT in deg Kelvin | 1532.21 | |||||||||||||||
| | BOILING POINT in deg C | 1259.05 | | BOILING POINT in deg C | 1259.05 | | BOILING POINT in deg C | 1259.05 | | BOILING POINT in deg C | 1259.05 | | BOILING POINT in deg C | 1259.05 | |||||||||||||||
| ------------------------------------------------------- | ------------------------------------------------------- | ------------------------------------------------------- | ------------------------------------------------------- | ------------------------------------------------------- | |||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| Group | 6 | -CH3 | -5.10 | -30.60 | Group | 6 | -CH3 | -5.10 | -30.60 | Group | 6 | -CH3 | -5.10 | -30.60 | Group | 6 | -CH3 | -5.10 | -30.60 | Group | 6 | -CH3 | -5.10 | -30.60 | |||||||||||||||
| Group | 16 | -CH2- | 11.27 | 180.32 | Group | 16 | -CH2- | 11.27 | 180.32 | Group | 16 | -CH2- | 11.27 | 180.32 | Group | 16 | -CH2- | 11.27 | 180.32 | Group | 16 | -CH2- | 11.27 | 180.32 | |||||||||||||||
| Group | 6 | >CH- | 12.64 | 75.84 | Group | 6 | >CH- | 12.64 | 75.84 | Group | 6 | >CH- | 12.64 | 75.84 | Group | 6 | >CH- | 12.64 | 75.84 | Group | 6 | >CH- | 12.64 | 75.84 | |||||||||||||||
| Group | 2 | >C< | 46.43 | 92.86 | Group | 2 | >C< | 46.43 | 92.86 | Group | 2 | >C< | 46.43 | 92.86 | Group | 2 | >C< | 46.43 | 92.86 | Group | 2 | >C< | 46.43 | 92.86 | |||||||||||||||
| Group | 2 | =CH2 | -4.32 | -8.64 | Group | 2 | =CH2 | -4.32 | -8.64 | Group | 2 | =CH2 | -4.32 | -8.64 | Group | 2 | =CH2 | -4.32 | -8.64 | Group | 2 | =CH2 | -4.32 | -8.64 | |||||||||||||||
| Group | 2 | =CH- | 8.73 | 17.46 | Group | 2 | =CH- | 8.73 | 17.46 | Group | 2 | =CH- | 8.73 | 17.46 | Group | 2 | =CH- | 8.73 | 17.46 | Group | 2 | =CH- | 8.73 | 17.46 | |||||||||||||||
| Group | 4 | -O- (nonring) | 22.23 | 88.92 | Group | 4 | -O- (nonring) | 22.23 | 88.92 | Group | 4 | -O- (nonring) | 22.23 | 88.92 | Group | 4 | -O- (nonring) | 22.23 | 88.92 | Group | 4 | -O- (nonring) | 22.23 | 88.92 | |||||||||||||||
| Group | 8 | -COO- (ester) | 53.60 | 428.80 | Group | 8 | -COO- (ester) | 53.60 | 428.80 | Group | 8 | -COO- (ester) | 53.60 | 428.80 | Group | 8 | -COO- (ester) | 53.60 | 428.80 | Group | 8 | -COO- (ester) | 53.60 | 428.80 | |||||||||||||||
| Group | 16 | CH (aromatic) | 8.13 | 130.08 | Group | 16 | CH (aromatic) | 8.13 | 130.08 | Group | 16 | CH (aromatic) | 8.13 | 130.08 | Group | 16 | CH (aromatic) | 8.13 | 130.08 | Group | 16 | CH (aromatic) | 8.13 | 130.08 | |||||||||||||||
| Group | 8 | -C (aromatic) | 37.02 | 296.16 | Group | 8 | -C (aromatic) | 37.02 | 296.16 | Group | 8 | -C (aromatic) | 37.02 | 296.16 | Group | 8 | -C (aromatic) | 37.02 | 296.16 | Group | 8 | -C (aromatic) | 37.02 | 296.16 | |||||||||||||||
| Group | 4 | -OH (secondary) | 44.45 | 177.80 | Group | 4 | -OH (secondary) | 44.45 | 177.80 | Group | 4 | -OH (secondary) | 44.45 | 177.80 | Group | 4 | -OH (secondary) | 44.45 | 177.80 | Group | 4 | -OH (secondary) | 44.45 | 177.80 | |||||||||||||||
| Corr | 1 | Diester-type | -130.00 | -130.00 | Corr | 1 | Diester-type | -130.00 | -130.00 | Corr | 1 | Diester-type | -130.00 | -130.00 | Corr | 1 | Diester-type | -130.00 | -130.00 | Corr | 1 | Diester-type | -130.00 | -130.00 | |||||||||||||||
| * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | |||||||||||||||
| =============+====================+==========+========= | =============+====================+==========+========= | =============+====================+==========+========= | =============+====================+==========+========= | =============+====================+==========+========= | |||||||||||||||
| RESULT | MELTING POINT in deg Kelvin | 1441.50 | RESULT | MELTING POINT in deg Kelvin | 1441.50 | RESULT | MELTING POINT in deg Kelvin | 1441.50 | RESULT | MELTING POINT in deg Kelvin | 1441.50 | RESULT | MELTING POINT in deg Kelvin | 1441.50 | |||||||||||||||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||||||||||||||
| | MELTING POINT in deg C | 349.84 | | MELTING POINT in deg C | 349.84 | | MELTING POINT in deg C | 349.84 | | MELTING POINT in deg C | 349.84 | | MELTING POINT in deg C | 349.84 | |||||||||||||||
| ------------------------------------------------------- | ------------------------------------------------------- | ------------------------------------------------------- | ------------------------------------------------------- | ------------------------------------------------------- | |||||||||||||||
| Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | |||||||||||||||||
| Constituent 5 | Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | |||||||||||||||||
| SMILES : C=CC(=O)OCCCO | SMILES : C=CC(=O)OCCCO | SMILES : C=CC(=O)OCCCO | |||||||||||||||||
| SMILES : C=CC(=O)OCCCO | SMILES : C=CC(=O)OCCCO | CHEM : | CHEM : | CHEM : | |||||||||||||||
| CHEM : | CHEM : | MOL FOR: C6 H10 O3 | MW | Max | MOL FOR: C6 H10 O3 | MW | Max | MOL FOR: C6 H10 O3 | MW | Max | |||||||||
| MOL FOR: C6 H10 O3 | MW | Max | MOL FOR: C6 H10 O3 | MW | Max | MOL WT : 130.14 | ID | 943.17 | MOL WT : 130.14 | ID | 943.17 | MOL WT : 130.14 | ID | 943.17 | |||||
| MOL WT : 130.14 | ID | 943.17 | MOL WT : 130.14 | ID | 943.17 | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | |||||||||||
| ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ||||||||||||||||||
| BP | Max | BP | Max | BP | Max | ||||||||||||||
| BP | Max | BP | Max | Boiling Point: 204.25 deg C (Adapted Stein and Brown Method) | ID | 226.85 | Boiling Point: 204.25 deg C (Adapted Stein and Brown Method) | ID | 226.85 | Boiling Point: 204.25 deg C (Adapted Stein and Brown Method) | ID | 226.85 | |||||||
| Boiling Point: 204.25 deg C (Adapted Stein and Brown Method) | ID | 226.85 | Boiling Point: 204.25 deg C (Adapted Stein and Brown Method) | ID | 226.85 | ||||||||||||||
| Melting Point: -14.39 deg C (Adapted Joback Method) | Melting Point: -14.39 deg C (Adapted Joback Method) | Melting Point: -14.39 deg C (Adapted Joback Method) | |||||||||||||||||
| Melting Point: -14.39 deg C (Adapted Joback Method) | Melting Point: -14.39 deg C (Adapted Joback Method) | Melting Point: 5.60 deg C (Gold and Ogle Method) | Melting Point: 5.60 deg C (Gold and Ogle Method) | Melting Point: 5.60 deg C (Gold and Ogle Method) | |||||||||||||||
| Melting Point: 5.60 deg C (Gold and Ogle Method) | Melting Point: 5.60 deg C (Gold and Ogle Method) | Mean Melt Pt : -4.40 deg C (Joback; Gold,Ogle Methods) | MP | Max | Mean Melt Pt : -4.40 deg C (Joback; Gold,Ogle Methods) | MP | Max | Mean Melt Pt : -4.40 deg C (Joback; Gold,Ogle Methods) | MP | Max | |||||||||
| Mean Melt Pt : -4.40 deg C (Joback; Gold,Ogle Methods) | MP | Max | Mean Melt Pt : -4.40 deg C (Joback; Gold,Ogle Methods) | MP | Max | Selected MP: -4.40 deg C (Mean Value) | ID | 350 | Selected MP: -4.40 deg C (Mean Value) | ID | 350 | Selected MP: -4.40 deg C (Mean Value) | ID | 350 | |||||
| Selected MP: -4.40 deg C (Mean Value) | ID | 350 | Selected MP: -4.40 deg C (Mean Value) | ID | 350 | ||||||||||||||
| Vapor Pressure Estimations (70 deg C): | Vapor Pressure Estimations (80 deg C): | Vapor Pressure Estimations (85 deg C): | |||||||||||||||||
| Vapor Pressure Estimations (40 deg C): | Vapor Pressure Estimations (60 deg C): | (Using BP: 204.25 deg C (estimated)) | (Using BP: 204.25 deg C (estimated)) | (Using BP: 204.25 deg C (estimated)) | |||||||||||||||
| (Using BP: 204.25 deg C (estimated)) | (Using BP: 204.25 deg C (estimated)) | (MP not used for liquids) | (MP not used for liquids) | (MP not used for liquids) | |||||||||||||||
| (MP not used for liquids) | (MP not used for liquids) | VP: 2.15 mm Hg (Antoine Method) | VP: 4.03 mm Hg (Antoine Method) | VP: 5.44 mm Hg (Antoine Method) | |||||||||||||||
| VP: 0.236 mm Hg (Antoine Method) | VP: 1.09 mm Hg (Antoine Method) | : 286 Pa (Antoine Method) | : 538 Pa (Antoine Method) | : 725 Pa (Antoine Method) | |||||||||||||||
| : 31.4 Pa (Antoine Method) | : 145 Pa (Antoine Method) | VP: 1.79 mm Hg (Modified Grain Method) | VP: 3.42 mm Hg (Modified Grain Method) | VP: 4.66 mm Hg (Modified Grain Method) | |||||||||||||||
| VP: 0.191 mm Hg (Modified Grain Method) | VP: 0.895 mm Hg (Modified Grain Method) | : 239 Pa (Modified Grain Method) | : 457 Pa (Modified Grain Method) | : 621 Pa (Modified Grain Method) | |||||||||||||||
| : 25.5 Pa (Modified Grain Method) | : 119 Pa (Modified Grain Method) | VP: 7.25 mm Hg (Mackay Method) | VP: 12 mm Hg (Mackay Method) | VP: 15.3 mm Hg (Mackay Method) | |||||||||||||||
| VP: 1.24 mm Hg (Mackay Method) | VP: 4.2 mm Hg (Mackay Method) | : 967 Pa (Mackay Method) | : 1.6E+003 Pa (Mackay Method) | : 2.04E+003 Pa (Mackay Method) | VP | Max | |||||||||||||
| : 166 Pa (Mackay Method) | : 561 Pa (Mackay Method) | Selected VP: 1.97 mm Hg (Mean of Antoine & Grain methods) | VP | Max | Selected VP: 3.73 mm Hg (Mean of Antoine & Grain methods) | VP | Max | Selected VP: 5.05 mm Hg (Mean of Antoine & Grain methods) | ID | 1.33E-04 | |||||||||
| Selected VP: 0.214 mm Hg (Mean of Antoine & Grain methods) | VP | Max | Selected VP: 0.991 mm Hg (Mean of Antoine & Grain methods) | VP | Max | : 262 Pa (Mean of Antoine & Grain methods) | ID | 1.33E-04 | : 497 Pa (Mean of Antoine & Grain methods) | ID | 1.33E-04 | : 673 Pa (Mean of Antoine & Grain methods) | |||||||
| : 28.5 Pa (Mean of Antoine & Grain methods) | ID | 1.33E-04 | : 132 Pa (Mean of Antoine & Grain methods) | ID | 1.33E-04 | ||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||||||||||||||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | Group | 3 | -CH2- | 24.22 | 72.66 | Group | 3 | -CH2- | 24.22 | 72.66 | Group | 3 | -CH2- | 24.22 | 72.66 | |||||||||||||||
| Group | 3 | -CH2- | 24.22 | 72.66 | Group | 3 | -CH2- | 24.22 | 72.66 | Group | 1 | =CH2 | 16.44 | 16.44 | Group | 1 | =CH2 | 16.44 | 16.44 | Group | 1 | =CH2 | 16.44 | 16.44 | |||||||||||||||
| Group | 1 | =CH2 | 16.44 | 16.44 | Group | 1 | =CH2 | 16.44 | 16.44 | Group | 1 | =CH- | 27.95 | 27.95 | Group | 1 | =CH- | 27.95 | 27.95 | Group | 1 | =CH- | 27.95 | 27.95 | |||||||||||||||
| Group | 1 | =CH- | 27.95 | 27.95 | Group | 1 | =CH- | 27.95 | 27.95 | Group | 1 | -COO- (ester) | 78.85 | 78.85 | Group | 1 | -COO- (ester) | 78.85 | 78.85 | Group | 1 | -COO- (ester) | 78.85 | 78.85 | |||||||||||||||
| Group | 1 | -COO- (ester) | 78.85 | 78.85 | Group | 1 | -COO- (ester) | 78.85 | 78.85 | Group | 1 | -OH (primary) | 88.46 | 88.46 | Group | 1 | -OH (primary) | 88.46 | 88.46 | Group | 1 | -OH (primary) | 88.46 | 88.46 | |||||||||||||||
| Group | 1 | -OH (primary) | 88.46 | 88.46 | Group | 1 | -OH (primary) | 88.46 | 88.46 | * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | |||||||||||||||
| * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | =============+====================+==========+========= | =============+====================+==========+========= | =============+====================+==========+========= | |||||||||||||||
| =============+====================+==========+========= | =============+====================+==========+========= | RESULT-uncorr| BOILING POINT in deg Kelvin | 482.54 | RESULT-uncorr| BOILING POINT in deg Kelvin | 482.54 | RESULT-uncorr| BOILING POINT in deg Kelvin | 482.54 | |||||||||||||||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 482.54 | RESULT-uncorr| BOILING POINT in deg Kelvin | 482.54 | RESULT- corr | BOILING POINT in deg Kelvin | 477.41 | RESULT- corr | BOILING POINT in deg Kelvin | 477.41 | RESULT- corr | BOILING POINT in deg Kelvin | 477.41 | |||||||||||||||
| RESULT- corr | BOILING POINT in deg Kelvin | 477.41 | RESULT- corr | BOILING POINT in deg Kelvin | 477.41 | | BOILING POINT in deg C | 204.25 | | BOILING POINT in deg C | 204.25 | | BOILING POINT in deg C | 204.25 | |||||||||||||||
| | BOILING POINT in deg C | 204.25 | | BOILING POINT in deg C | 204.25 | ------------------------------------------------------- | ------------------------------------------------------- | ------------------------------------------------------- | |||||||||||||||
| ------------------------------------------------------- | ------------------------------------------------------- | ||||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||||||||||||||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | |||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | Group | 3 | -CH2- | 11.27 | 33.81 | Group | 3 | -CH2- | 11.27 | 33.81 | Group | 3 | -CH2- | 11.27 | 33.81 | |||||||||||||||
| Group | 3 | -CH2- | 11.27 | 33.81 | Group | 3 | -CH2- | 11.27 | 33.81 | Group | 1 | =CH2 | -4.32 | -4.32 | Group | 1 | =CH2 | -4.32 | -4.32 | Group | 1 | =CH2 | -4.32 | -4.32 | |||||||||||||||
| Group | 1 | =CH2 | -4.32 | -4.32 | Group | 1 | =CH2 | -4.32 | -4.32 | Group | 1 | =CH- | 8.73 | 8.73 | Group | 1 | =CH- | 8.73 | 8.73 | Group | 1 | =CH- | 8.73 | 8.73 | |||||||||||||||
| Group | 1 | =CH- | 8.73 | 8.73 | Group | 1 | =CH- | 8.73 | 8.73 | Group | 1 | -COO- (ester) | 53.60 | 53.60 | Group | 1 | -COO- (ester) | 53.60 | 53.60 | Group | 1 | -COO- (ester) | 53.60 | 53.60 | |||||||||||||||
| Group | 1 | -COO- (ester) | 53.60 | 53.60 | Group | 1 | -COO- (ester) | 53.60 | 53.60 | Group | 1 | -OH (primary) | 44.45 | 44.45 | Group | 1 | -OH (primary) | 44.45 | 44.45 | Group | 1 | -OH (primary) | 44.45 | 44.45 | |||||||||||||||
| Group | 1 | -OH (primary) | 44.45 | 44.45 | Group | 1 | -OH (primary) | 44.45 | 44.45 | * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | |||||||||||||||
| * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | =============+====================+==========+========= | =============+====================+==========+========= | =============+====================+==========+========= | |||||||||||||||
| =============+====================+==========+========= | =============+====================+==========+========= | RESULT | MELTING POINT in deg Kelvin | 258.77 | RESULT | MELTING POINT in deg Kelvin | 258.77 | RESULT | MELTING POINT in deg Kelvin | 258.77 | |||||||||||||||
| RESULT | MELTING POINT in deg Kelvin | 258.77 | RESULT | MELTING POINT in deg Kelvin | 258.77 | | MELTING POINT in deg C | -14.39 | | MELTING POINT in deg C | -14.39 | | MELTING POINT in deg C | -14.39 | |||||||||||||||
| | MELTING POINT in deg C | -14.39 | | MELTING POINT in deg C | -14.39 | ------------------------------------------------------- | ------------------------------------------------------- | ------------------------------------------------------- | |||||||||||||||
| ------------------------------------------------------- | ------------------------------------------------------- | Experimental Database Structure Match: no data | |||||||||||||||||
| Experimental Database Structure Match: no data | |||||||||||||||||||
| Constituent 6 | Experimental Database Structure Match: no data | Experimental Database Structure Match: no data | SMILES : CC(COC(=O)C=C)OC(=O)CCC(=O)OC(=O)CCC(=O)OC(C)COC(=O)C=C | Experimental Database Structure Match: no data | |||||||||||||||
| CHEM : | SMILES : CC(COC(=O)C=C)OC(=O)CCC(=O)OC(=O)CCC(=O)OC(C)COC(=O)C=C | ||||||||||||||||||
| SMILES : CC(COC(=O)C=C)OC(=O)CCC(=O)OC(=O)CCC(=O)OC(C)COC(=O)C=C | SMILES : CC(COC(=O)C=C)OC(=O)CCC(=O)OC(=O)CCC(=O)OC(C)COC(=O)C=C | MOL FOR: C20 H26 O11 | MW | Max | CHEM : | SMILES : CC(COC(=O)C=C)OC(=O)CCC(=O)OC(=O)CCC(=O)OC(C)COC(=O)C=C | |||||||||||||
| CHEM : | CHEM : | MOL WT : 442.42 | ID | 943.17 | MOL FOR: C20 H26 O11 | MW | Max | CHEM : | |||||||||||
| MOL FOR: C20 H26 O11 | MW | Max | MOL FOR: C20 H26 O11 | MW | Max | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | MOL WT : 442.42 | ID | 943.17 | MOL FOR: C20 H26 O11 | MW | Max | |||||||
| MOL WT : 442.42 | ID | 943.17 | MOL WT : 442.42 | ID | 943.17 | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | MOL WT : 442.42 | ID | 943.17 | ||||||||||
| ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | BP | Max | ------------------------ SUMMARY MPBPWIN v1.44 -------------------- | |||||||||||||||
| Boiling Point: 421.19 deg C (Adapted Stein and Brown Method) | OD | 226.85 | BP | Max | |||||||||||||||
| BP | Max | BP | Max | Boiling Point: 421.19 deg C (Adapted Stein and Brown Method) | OD | 226.85 | BP | Max | |||||||||||
| Boiling Point: 421.19 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Boiling Point: 421.19 deg C (Adapted Stein and Brown Method) | OD | 226.85 | Melting Point: 78.86 deg C (Adapted Joback Method) | Boiling Point: 421.19 deg C (Adapted Stein and Brown Method) | OD | 226.85 | ||||||||||
| Melting Point: 132.27 deg C (Gold and Ogle Method) | Melting Point: 78.86 deg C (Adapted Joback Method) | ||||||||||||||||||
| Melting Point: 78.86 deg C (Adapted Joback Method) | Melting Point: 78.86 deg C (Adapted Joback Method) | Mean Melt Pt : 105.56 deg C (Joback; Gold,Ogle Methods) | MP | Max | Melting Point: 132.27 deg C (Gold and Ogle Method) | Melting Point: 78.86 deg C (Adapted Joback Method) | |||||||||||||
| Melting Point: 132.27 deg C (Gold and Ogle Method) | Melting Point: 132.27 deg C (Gold and Ogle Method) | Selected MP: 87.76 deg C (Weighted Value) | ID | 350 | Mean Melt Pt : 105.56 deg C (Joback; Gold,Ogle Methods) | MP | Max | Melting Point: 132.27 deg C (Gold and Ogle Method) | |||||||||||
| Mean Melt Pt : 105.56 deg C (Joback; Gold,Ogle Methods) | MP | Max | Mean Melt Pt : 105.56 deg C (Joback; Gold,Ogle Methods) | MP | Max | Selected MP: 87.76 deg C (Weighted Value) | ID | 350 | Mean Melt Pt : 105.56 deg C (Joback; Gold,Ogle Methods) | MP | Max | ||||||||
| Selected MP: 87.76 deg C (Weighted Value) | ID | 350 | Selected MP: 87.76 deg C (Weighted Value) | ID | 350 | Vapor Pressure Estimations (70 deg C): | Selected MP: 87.76 deg C (Weighted Value) | ID | 350 | ||||||||||
| (Using BP: 421.19 deg C (estimated)) | Vapor Pressure Estimations (80 deg C): | ||||||||||||||||||
| Vapor Pressure Estimations (40 deg C): | Vapor Pressure Estimations (60 deg C): | (Using MP: 87.76 deg C (estimated)) | (Using BP: 421.19 deg C (estimated)) | Vapor Pressure Estimations (85 deg C): | |||||||||||||||
| (Using BP: 421.19 deg C (estimated)) | (Using BP: 421.19 deg C (estimated)) | VP: 0.000122 mm Hg (Antoine Method) | (Using MP: 87.76 deg C (estimated)) | (Using BP: 421.19 deg C (estimated)) | |||||||||||||||
| (Using MP: 87.76 deg C (estimated)) | (Using MP: 87.76 deg C (estimated)) | : 0.0163 Pa (Antoine Method) | VP: 0.000424 mm Hg (Antoine Method) | (Using MP: 87.76 deg C (estimated)) | |||||||||||||||
| VP: 1.38E-006 mm Hg (Antoine Method) | VP: 3.13E-005 mm Hg (Antoine Method) | VP: 0.000232 mm Hg (Modified Grain Method) | : 0.0566 Pa (Antoine Method) | VP: 0.000763 mm Hg (Antoine Method) | |||||||||||||||
| : 0.000185 Pa (Antoine Method) | : 0.00417 Pa (Antoine Method) | : 0.031 Pa (Modified Grain Method) | VP: 0.000686 mm Hg (Modified Grain Method) | : 0.102 Pa (Antoine Method) | |||||||||||||||
| VP: 5.59E-006 mm Hg (Modified Grain Method) | VP: 7.29E-005 mm Hg (Modified Grain Method) | VP: 0.000445 mm Hg (Mackay Method) | : 0.0914 Pa (Modified Grain Method) | VP: 0.00115 mm Hg (Modified Grain Method) | |||||||||||||||
| : 0.000745 Pa (Modified Grain Method) | : 0.00972 Pa (Modified Grain Method) | : 0.0593 Pa (Mackay Method) | VP: 0.00131 mm Hg (Mackay Method) | : 0.153 Pa (Modified Grain Method) | |||||||||||||||
| VP: 1.09E-005 mm Hg (Mackay Method) | VP: 0.00014 mm Hg (Mackay Method) | Selected VP: 0.000232 mm Hg (Modified Grain Method) | VP | Max | : 0.175 Pa (Mackay Method) | VP | Max | VP: 0.00219 mm Hg (Mackay Method) | VP | Max | |||||||||
| : 0.00146 Pa (Mackay Method) | : 0.0187 Pa (Mackay Method) | : 0.031 Pa (Modified Grain Method) | ID | 1.33E-04 | Selected VP: 0.000686 mm Hg (Modified Grain Method) | ID | 1.33E-04 | : 0.293 Pa (Mackay Method) | ID | 1.33E-04 | |||||||||
| Selected VP: 5.59E-006 mm Hg (Modified Grain Method) | VP | Max | Selected VP: 7.29E-005 mm Hg (Modified Grain Method) | VP | Max | Subcooled liquid VP: 0.000322 mm Hg (70 deg C, Mod-Grain method) | : 0.0914 Pa (Modified Grain Method) | Selected VP: 0.00115 mm Hg (Modified Grain Method) | |||||||||||
| : 0.000745 Pa (Modified Grain Method) | ID | 1.33E-04 | : 0.00972 Pa (Modified Grain Method) | ID | 1.33E-04 | : 0.0429 Pa (70 deg C, Mod-Grain method) | Subcooled liquid VP: 0.000786 mm Hg (80 deg C, Mod-Grain method) | : 0.153 Pa (Modified Grain Method) | |||||||||||
| Subcooled liquid VP: 1.51E-005 mm Hg (40 deg C, Mod-Grain method) | Subcooled liquid VP: 0.000124 mm Hg (60 deg C, Mod-Grain method) | : 0.105 Pa (80 deg C, Mod-Grain method) | Subcooled liquid VP: 0.0012 mm Hg (85 deg C, Mod-Grain method) | ||||||||||||||||
| : 0.00201 Pa (40 deg C, Mod-Grain method) | : 0.0165 Pa (60 deg C, Mod-Grain method) | -------+-----+--------------------+----------+--------- | : 0.161 Pa (85 deg C, Mod-Grain method) | ||||||||||||||||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | -------+-----+--------------------+----------+--------- | ||||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | -------+-----+--------------------+----------+--------- | |||||||||||||||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | Group | 2 | -CH3 | 21.98 | 43.96 | -------+-----+--------------------+----------+--------- | TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | Group | 6 | -CH2- | 24.22 | 145.32 | Group | 2 | -CH3 | 21.98 | 43.96 | -------+-----+--------------------+----------+--------- | |||||||||||||||
| Group | 2 | -CH3 | 21.98 | 43.96 | Group | 2 | -CH3 | 21.98 | 43.96 | Group | 2 | >CH- | 11.86 | 23.72 | Group | 6 | -CH2- | 24.22 | 145.32 | Group | 2 | -CH3 | 21.98 | 43.96 | |||||||||||||||
| Group | 6 | -CH2- | 24.22 | 145.32 | Group | 6 | -CH2- | 24.22 | 145.32 | Group | 2 | =CH2 | 16.44 | 32.88 | Group | 2 | >CH- | 11.86 | 23.72 | Group | 6 | -CH2- | 24.22 | 145.32 | |||||||||||||||
| Group | 2 | >CH- | 11.86 | 23.72 | Group | 2 | >CH- | 11.86 | 23.72 | Group | 2 | =CH- | 27.95 | 55.90 | Group | 2 | =CH2 | 16.44 | 32.88 | Group | 2 | >CH- | 11.86 | 23.72 | |||||||||||||||
| Group | 2 | =CH2 | 16.44 | 32.88 | Group | 2 | =CH2 | 16.44 | 32.88 | Group | 5 | -COO- (ester) | 78.85 | 394.25 | Group | 2 | =CH- | 27.95 | 55.90 | Group | 2 | =CH2 | 16.44 | 32.88 | |||||||||||||||
| Group | 2 | =CH- | 27.95 | 55.90 | Group | 2 | =CH- | 27.95 | 55.90 | Corr | 1 | Diester-type | -35.00 | -35.00 | Group | 5 | -COO- (ester) | 78.85 | 394.25 | Group | 2 | =CH- | 27.95 | 55.90 | |||||||||||||||
| Group | 5 | -COO- (ester) | 78.85 | 394.25 | Group | 5 | -COO- (ester) | 78.85 | 394.25 | * | | Equation Constant | | 198.18 | Corr | 1 | Diester-type | -35.00 | -35.00 | Group | 5 | -COO- (ester) | 78.85 | 394.25 | |||||||||||||||
| Corr | 1 | Diester-type | -35.00 | -35.00 | Corr | 1 | Diester-type | -35.00 | -35.00 | =============+====================+==========+========= | * | | Equation Constant | | 198.18 | Corr | 1 | Diester-type | -35.00 | -35.00 | |||||||||||||||
| * | | Equation Constant | | 198.18 | * | | Equation Constant | | 198.18 | RESULT-uncorr| BOILING POINT in deg Kelvin | 859.21 | =============+====================+==========+========= | * | | Equation Constant | | 198.18 | |||||||||||||||
| =============+====================+==========+========= | =============+====================+==========+========= | RESULT- corr | BOILING POINT in deg Kelvin | 694.35 | RESULT-uncorr| BOILING POINT in deg Kelvin | 859.21 | =============+====================+==========+========= | |||||||||||||||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 859.21 | RESULT-uncorr| BOILING POINT in deg Kelvin | 859.21 | | BOILING POINT in deg C | 421.19 | RESULT- corr | BOILING POINT in deg Kelvin | 694.35 | RESULT-uncorr| BOILING POINT in deg Kelvin | 859.21 | |||||||||||||||
| RESULT- corr | BOILING POINT in deg Kelvin | 694.35 | RESULT- corr | BOILING POINT in deg Kelvin | 694.35 | ------------------------------------------------------- | | BOILING POINT in deg C | 421.19 | RESULT- corr | BOILING POINT in deg Kelvin | 694.35 | |||||||||||||||
| | BOILING POINT in deg C | 421.19 | | BOILING POINT in deg C | 421.19 | ------------------------------------------------------- | | BOILING POINT in deg C | 421.19 | ||||||||||||||||
| ------------------------------------------------------- | ------------------------------------------------------- | -------+-----+--------------------+----------+--------- | ------------------------------------------------------- | ||||||||||||||||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | -------+-----+--------------------+----------+--------- | ||||||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | -------+-----+--------------------+----------+--------- | |||||||||||||||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | Group | 2 | -CH3 | -5.10 | -10.20 | -------+-----+--------------------+----------+--------- | TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||||||||||||||
| -------+-----+--------------------+----------+--------- | -------+-----+--------------------+----------+--------- | Group | 6 | -CH2- | 11.27 | 67.62 | Group | 2 | -CH3 | -5.10 | -10.20 | -------+-----+--------------------+----------+--------- | |||||||||||||||
| Group | 2 | -CH3 | -5.10 | -10.20 | Group | 2 | -CH3 | -5.10 | -10.20 | Group | 2 | >CH- | 12.64 | 25.28 | Group | 6 | -CH2- | 11.27 | 67.62 | Group | 2 | -CH3 | -5.10 | -10.20 | |||||||||||||||
| Group | 6 | -CH2- | 11.27 | 67.62 | Group | 6 | -CH2- | 11.27 | 67.62 | Group | 2 | =CH2 | -4.32 | -8.64 | Group | 2 | >CH- | 12.64 | 25.28 | Group | 6 | -CH2- | 11.27 | 67.62 | |||||||||||||||
| Group | 2 | >CH- | 12.64 | 25.28 | Group | 2 | >CH- | 12.64 | 25.28 | Group | 2 | =CH- | 8.73 | 17.46 | Group | 2 | =CH2 | -4.32 | -8.64 | Group | 2 | >CH- | 12.64 | 25.28 | |||||||||||||||
| Group | 2 | =CH2 | -4.32 | -8.64 | Group | 2 | =CH2 | -4.32 | -8.64 | Group | 5 | -COO- (ester) | 53.60 | 268.00 | Group | 2 | =CH- | 8.73 | 17.46 | Group | 2 | =CH2 | -4.32 | -8.64 | |||||||||||||||
| Group | 2 | =CH- | 8.73 | 17.46 | Group | 2 | =CH- | 8.73 | 17.46 | Corr | 1 | Diester-type | -130.00 | -130.00 | Group | 5 | -COO- (ester) | 53.60 | 268.00 | Group | 2 | =CH- | 8.73 | 17.46 | |||||||||||||||
| Group | 5 | -COO- (ester) | 53.60 | 268.00 | Group | 5 | -COO- (ester) | 53.60 | 268.00 | * | | Equation Constant | | 122.50 | Corr | 1 | Diester-type | -130.00 | -130.00 | Group | 5 | -COO- (ester) | 53.60 | 268.00 | |||||||||||||||
| Corr | 1 | Diester-type | -130.00 | -130.00 | Corr | 1 | Diester-type | -130.00 | -130.00 | =============+====================+==========+========= | * | | Equation Constant | | 122.50 | Corr | 1 | Diester-type | -130.00 | -130.00 | |||||||||||||||
| * | | Equation Constant | | 122.50 | * | | Equation Constant | | 122.50 | RESULT | MELTING POINT in deg Kelvin | 352.02 | =============+====================+==========+========= | * | | Equation Constant | | 122.50 | |||||||||||||||
| =============+====================+==========+========= | =============+====================+==========+========= | | MELTING POINT in deg C | 78.86 | RESULT | MELTING POINT in deg Kelvin | 352.02 | =============+====================+==========+========= | |||||||||||||||
| RESULT | MELTING POINT in deg Kelvin | 352.02 | RESULT | MELTING POINT in deg Kelvin | 352.02 | ------------------------------------------------------- | | MELTING POINT in deg C | 78.86 | RESULT | MELTING POINT in deg Kelvin | 352.02 | |||||||||||||||
| | MELTING POINT in deg C | 78.86 | | MELTING POINT in deg C | 78.86 | ------------------------------------------------------- | | MELTING POINT in deg C | 78.86 | ||||||||||||||||
| ------------------------------------------------------- | ------------------------------------------------------- | ------------------------------------------------------- |
Description of key information
The vapour pressure was determined using the static technique according to OECD Guideline 104 and EU Method A.4 (van der Baan-Treur, 2004) as well as using QSAR estimation using MPBPWIN v.1.44 model of EPISuite v.4.11 for higher temperatures.
.
Key value for chemical safety assessment
- Vapour pressure:
- 0.19 Pa
- at the temperature of:
- 20 °C
Additional information
Using MPBPWIN v.1.44 model of EPI SuiteTM, the weighted average VP values at 40, 60, 70, 80 and 85°C were predicted to be 3.4, 15.6, 31.1, 58.9 and 79.8 Pa respectively.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
