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REACH

Poly[oxy(methyl-1,2-ethanediyl)], α-hydro-ω-hydroxy-, ether with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (3:1), 2-propenoate

EC number: 676-712-6 | CAS number: 68890-85-7

Life Cycle description
Uses advised against

Physical & Chemical properties

Vapour pressure

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Administrative data

Link to relevant study record(s)

Reference

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 and QPRF.
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:: Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
Specific details on test material used for the study:: Input data for the model: Representative SMILES of the individual constituents:
1) (TMP(PO)) : CCC(CO)(CO)COCC(C)O
2) (TMP(PO)MA): CCC(CO)(COC(C)CO)COC(C)COC(C)COC(=O)C=C
3) (TMP(PO)DA): CCC(CO)(COCC(C)OC(C)COC(=O)C=C)COC(C)COC(=O)C=C
4) (TMP(PO)DA-AA adduct): CCC(CO)(COCC(C)OC(C)COC(=O)C=C)COC(C)COC(=O)CCOC(=O)C=C
5) (TMP(PO)nTA): CCC(COCC(C)OC(=O)C=C)(COCC(C)OC(=O)C=C)COCC(C)OC(=O)C=C
6) (TMP(PO)TA-AA adduct): CCC(COCC(C)OC(=O)CCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C
7) (TMP(PO)TA) with (TMP(PO)DA): CCC(COCCC(=O)OC(C)COCC(CC)(COCC(C)OC(=O)C=C)COCC(C)OC(=O)C=C)(COCC(C)OC(C)COC(=O)C=C)COC(C)COC(=O)C=C
: Key result
Test no.:: #1
Temp.:: ca. 25 °C
Vapour pressure:: ca. 0 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 Suite v4.11), the weighted average vapour pressure of the test substance was calculated to be 9.90E-6 Pa.
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 Suite v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the vapour pressure estimation for the individual constituents. The vapour pressure range for the constituents were from 1.95E-4 to 2.58E-16 Pa and the weighted average vapour pressure value of the test substance was 9.90E-6 Pa (US EPA, 2019). Based on calculated value, the test substance is considered as having low volatility (ECHA, 2017). The estimates for the major constituents are reliable with restrictions, and do not completely fall within the applicability domain.

Description of key information

The vapour pressure was predicted using the MPBPWIN v1.44 QSAR model of EPI Suite v4.11 program (US EPA, 2019). Since the test substance is a UVCB, vapour pressure values were estimated for the individual constituents, followed by the determination of an overall weighted average using the mole fractions of the constituents. SMILES codes were used as input parameter.

The vapour pressure had also previously been determined according to OECD Guideline 104 and EU Method A.4 (Knudsen cell effusion method) (Krebs, 2016). The resulting value was however not considered reliable due to methodological difficulties.

Key value for chemical safety assessment

Vapour pressure:: 0 Pa
at the temperature of:: 25 °C

Additional information

The vapour pressure range for the constituents was from 1.95E-4 to 2.58E-16 Pa and the weighted average vapour pressure value was 9.90E-6 Pa.

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.

Constituents	Chemical Acronyms	SMILES	Molecular weight, g/mol)	Mole fraction Xi	VP (Pa)	*VP (Pa) xi**	Domain evaluation
1	(TMP(PO))	CCC(CO)(CO)COCC(C)O	192.26	0.0164	1.95E-04	3.20E-06	ID - MW and MP OD - BP and VP
2	(TMP(PO)MA)	CCC(CO)(COC(C)CO)COC(C)COC(C)COC(=O)C=C	362.47	0.0290	6.53E-08	1.89E-09	ID - MW and MP OD - BP and VP
3	(TMP(PO)DA)	CCC(CO)(COCC(C)OC(C)COC(=O)C=C)COC(C)COC(=O)C=C	416.52	0.2272	7.22E-07	1.64E-07	ID - MW and MP OD - BP and VP
4	(TMP(PO)DA-AA adduct)	CCC(CO)(COCC(C)OC(C)COC(=O)C=C)COC(C)COC(=O)CCOC(=O)C=C	488.58	0.0215	1.93E-09	4.15E-11	ID - MW and MP OD - BP and VP
5	(TMP(PO)nTA)	CCC(COCC(C)OC(=O)C=C)(COCC(C)OC(=O)C=C)COCC(C)OC(=O)C=C	470.57	0.5140	1.27E-05	6.53E-06	ID - MW and MP OD - BP and VP
6	(TMP(PO)TA-AA adduct)	CCC(COCC(C)OC(=O)CCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C	542.63	0.0969	6.85E-08	6.64E-09	ID - MW and MP OD - BP and VP
7	(TMP(PO)TA) with (TMP(PO)DA)	CCC(COCCC(=O)OC(C)COCC(CC)(COCC(C)OC(=O)C=C)COCC(C)OC(=O)C=C)(COCC(C)OC(C)COC(=O)C=C)COC(C)COC(=O)C=C	887.08	0.0948	2.58E-16	2.45E-17	ID - MW and MP OD - BP and VP
				1.00		9.90E-06

VP - Results
Experimental Database Structure Match: no data

SMILES : CCC(CO)(CO)COCC(C)O
CHEM :
MOL FOR: C9 H20 O4		MW
MOL WT : 192.26	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 325.70 deg C (Adapted Stein and Brown Method)	OD	226.85

Melting Point: 110.14 deg C (Adapted Joback Method)
Melting Point: 76.51 deg C (Gold and Ogle Method)
Mean Melt Pt : 93.33 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 93.33 deg C (Mean Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 325.70 deg C (estimated))
(Using MP: 93.33 deg C (estimated))
VP: 7.81E-007 mm Hg (Antoine Method)
: 0.000104 Pa (Antoine Method)
VP: 1.46E-006 mm Hg (Modified Grain Method)
: 0.000195 Pa (Modified Grain Method)
VP: 0.000202 mm Hg (Mackay Method)
: 0.0269 Pa (Mackay Method)
Selected VP: 1.46E-006 mm Hg (Modified Grain Method)		VP cut off
: 0.000195 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 6.69E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000892 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 2 \| -CH3 \| 21.98 \| 43.96
Group \| 5 \| -CH2- \| 24.22 \| 121.10
Group \| 1 \| >CH- \| 11.86 \| 11.86
Group \| 1 \| >C< \| 4.50 \| 4.50
Group \| 1 \| -O- (nonring) \| 25.16 \| 25.16
Group \| 2 \| -OH (primary) \| 88.46 \| 176.92
Group \| 1 \| -OH (secondary) \| 80.63 \| 80.63
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 662.31
RESULT- corr \| BOILING POINT in deg Kelvin \| 598.86
\| BOILING POINT in deg C \| 325.70
-------------------------------------------------------

-------+-----+--------------------+----------+---------
TYPE \| NUM \| MELT DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 2 \| -CH3 \| -5.10 \| -10.20
Group \| 5 \| -CH2- \| 11.27 \| 56.35
Group \| 1 \| >CH- \| 12.64 \| 12.64
Group \| 1 \| >C< \| 46.43 \| 46.43
Group \| 1 \| -O- (nonring) \| 22.23 \| 22.23
Group \| 2 \| -OH (primary) \| 44.45 \| 88.90
Group \| 1 \| -OH (secondary) \| 44.45 \| 44.45
* \| \| Equation Constant \| \| 122.50
=============+====================+==========+=========
RESULT \| MELTING POINT in deg Kelvin \| 383.30
\| MELTING POINT in deg C \| 110.14
-------------------------------------------------------


Experimental Database Structure Match: no data

SMILES : CCC(CO)(COC(C)CO)COC(C)COC(C)COC(=O)C=C
CHEM :
MOL FOR: C18 H34 O7		MW
MOL WT : 362.47	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 427.01 deg C (Adapted Stein and Brown Method)	OD	226.85

Melting Point: 205.78 deg C (Adapted Joback Method)
Melting Point: 135.67 deg C (Gold and Ogle Method)
Mean Melt Pt : 170.72 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 159.04 deg C (Weighted Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 427.01 deg C (estimated))
(Using MP: 159.04 deg C (estimated))
VP: 3.46E-011 mm Hg (Antoine Method)
: 4.62E-009 Pa (Antoine Method)
VP: 4.9E-010 mm Hg (Modified Grain Method)
: 6.53E-008 Pa (Modified Grain Method)
VP: 1.78E-007 mm Hg (Mackay Method)
: 2.38E-005 Pa (Mackay Method)
Selected VP: 4.9E-010 mm Hg (Modified Grain Method)		VP cut off
: 6.53E-008 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 1.16E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.54E-006 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 4 \| -CH3 \| 21.98 \| 87.92
Group \| 7 \| -CH2- \| 24.22 \| 169.54
Group \| 3 \| >CH- \| 11.86 \| 35.58
Group \| 1 \| >C< \| 4.50 \| 4.50
Group \| 1 \| =CH2 \| 16.44 \| 16.44
Group \| 1 \| =CH- \| 27.95 \| 27.95
Group \| 3 \| -O- (nonring) \| 25.16 \| 75.48
Group \| 1 \| -COO- (ester) \| 78.85 \| 78.85
Group \| 2 \| -OH (primary) \| 88.46 \| 176.92
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 871.36
RESULT- corr \| BOILING POINT in deg Kelvin \| 700.17
\| BOILING POINT in deg C \| 427.01
-------------------------------------------------------

-------+-----+--------------------+----------+---------
TYPE \| NUM \| MELT DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 4 \| -CH3 \| -5.10 \| -20.40
Group \| 7 \| -CH2- \| 11.27 \| 78.89
Group \| 3 \| >CH- \| 12.64 \| 37.92
Group \| 1 \| >C< \| 46.43 \| 46.43
Group \| 1 \| =CH2 \| -4.32 \| -4.32
Group \| 1 \| =CH- \| 8.73 \| 8.73
Group \| 3 \| -O- (nonring) \| 22.23 \| 66.69
Group \| 1 \| -COO- (ester) \| 53.60 \| 53.60
Group \| 2 \| -OH (primary) \| 44.45 \| 88.90
* \| \| Equation Constant \| \| 122.50
=============+====================+==========+=========
RESULT \| MELTING POINT in deg Kelvin \| 478.94
\| MELTING POINT in deg C \| 205.78
-------------------------------------------------------


Experimental Database Structure Match: no data

SMILES : CCC(CO)(COCC(C)OC(C)COC(=O)C=C)COC(C)COC(=O)C=C
CHEM :
MOL FOR: C21 H36 O8		MW
MOL WT : 416.52	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 426.90 deg C (Adapted Stein and Brown Method)	OD	226.85

Melting Point: 89.34 deg C (Adapted Joback Method)
Melting Point: 135.61 deg C (Gold and Ogle Method)
Mean Melt Pt : 112.47 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 100.91 deg C (Weighted Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 426.90 deg C (estimated))
(Using MP: 100.91 deg C (estimated))
VP: 4.25E-010 mm Hg (Antoine Method)
: 5.66E-008 Pa (Antoine Method)
VP: 5.42E-009 mm Hg (Modified Grain Method)
: 7.22E-007 Pa (Modified Grain Method)
VP: 6.76E-007 mm Hg (Mackay Method)
: 9.01E-005 Pa (Mackay Method)
Selected VP: 5.42E-009 mm Hg (Modified Grain Method)		VP cut off
: 7.22E-007 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 2.97E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.97E-006 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 4 \| -CH3 \| 21.98 \| 87.92
Group \| 7 \| -CH2- \| 24.22 \| 169.54
Group \| 3 \| >CH- \| 11.86 \| 35.58
Group \| 1 \| >C< \| 4.50 \| 4.50
Group \| 2 \| =CH2 \| 16.44 \| 32.88
Group \| 2 \| =CH- \| 27.95 \| 55.90
Group \| 3 \| -O- (nonring) \| 25.16 \| 75.48
Group \| 2 \| -COO- (ester) \| 78.85 \| 157.70
Group \| 1 \| -OH (primary) \| 88.46 \| 88.46
Corr \| 1 \| Diester-type \| -35.00 \| -35.00
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 871.14
RESULT- corr \| BOILING POINT in deg Kelvin \| 700.06
\| BOILING POINT in deg C \| 426.90
-------------------------------------------------------

-------+-----+--------------------+----------+---------
TYPE \| NUM \| MELT DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 4 \| -CH3 \| -5.10 \| -20.40
Group \| 7 \| -CH2- \| 11.27 \| 78.89
Group \| 3 \| >CH- \| 12.64 \| 37.92
Group \| 1 \| >C< \| 46.43 \| 46.43
Group \| 2 \| =CH2 \| -4.32 \| -8.64
Group \| 2 \| =CH- \| 8.73 \| 17.46
Group \| 3 \| -O- (nonring) \| 22.23 \| 66.69
Group \| 2 \| -COO- (ester) \| 53.60 \| 107.20
Group \| 1 \| -OH (primary) \| 44.45 \| 44.45
Corr \| 1 \| Diester-type \| -130.00 \| -130.00
* \| \| Equation Constant \| \| 122.50
=============+====================+==========+=========
RESULT \| MELTING POINT in deg Kelvin \| 362.50
\| MELTING POINT in deg C \| 89.34
-------------------------------------------------------


Experimental Database Structure Match: no data

SMILES : CCC(CO)(COCC(C)OC(C)COC(=O)C=C)COC(C)COC(=O)CCOC(=O)C=C
CHEM :
MOL FOR: C24 H40 O10		MW
MOL WT : 488.58	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 487.89 deg C (Adapted Stein and Brown Method)	OD	226.85

Melting Point: 165.48 deg C (Adapted Joback Method)
Melting Point: 171.22 deg C (Gold and Ogle Method)
Mean Melt Pt : 168.35 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 168.35 deg C (Mean Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 487.89 deg C (estimated))
(Using MP: 168.35 deg C (estimated))
VP: 1.49E-013 mm Hg (Antoine Method)
: 1.98E-011 Pa (Antoine Method)
VP: 1.45E-011 mm Hg (Modified Grain Method)
: 1.93E-009 Pa (Modified Grain Method)
VP: 4.5E-009 mm Hg (Mackay Method)
: 5.99E-007 Pa (Mackay Method)
Selected VP: 1.45E-011 mm Hg (Modified Grain Method)		VP cut off
: 1.93E-009 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 4.37E-010 mm Hg (25 deg C, Mod-Grain method)
: 5.83E-008 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 4 \| -CH3 \| 21.98 \| 87.92
Group \| 9 \| -CH2- \| 24.22 \| 217.98
Group \| 3 \| >CH- \| 11.86 \| 35.58
Group \| 1 \| >C< \| 4.50 \| 4.50
Group \| 2 \| =CH2 \| 16.44 \| 32.88
Group \| 2 \| =CH- \| 27.95 \| 55.90
Group \| 3 \| -O- (nonring) \| 25.16 \| 75.48
Group \| 3 \| -COO- (ester) \| 78.85 \| 236.55
Group \| 1 \| -OH (primary) \| 88.46 \| 88.46
Corr \| 1 \| Diester-type \| -35.00 \| -35.00
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 998.43
RESULT- corr \| BOILING POINT in deg Kelvin \| 761.05
\| BOILING POINT in deg C \| 487.89
-------------------------------------------------------

-------+-----+--------------------+----------+---------
TYPE \| NUM \| MELT DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 4 \| -CH3 \| -5.10 \| -20.40
Group \| 9 \| -CH2- \| 11.27 \| 101.43
Group \| 3 \| >CH- \| 12.64 \| 37.92
Group \| 1 \| >C< \| 46.43 \| 46.43
Group \| 2 \| =CH2 \| -4.32 \| -8.64
Group \| 2 \| =CH- \| 8.73 \| 17.46
Group \| 3 \| -O- (nonring) \| 22.23 \| 66.69
Group \| 3 \| -COO- (ester) \| 53.60 \| 160.80
Group \| 1 \| -OH (primary) \| 44.45 \| 44.45
Corr \| 1 \| Diester-type \| -130.00 \| -130.00
* \| \| Equation Constant \| \| 122.50
=============+====================+==========+=========
RESULT \| MELTING POINT in deg Kelvin \| 438.64
\| MELTING POINT in deg C \| 165.48
-------------------------------------------------------


Experimental Database Structure Match: no data

SMILES : CCC(COCC(C)OC(=O)C=C)(COCC(C)OC(=O)C=C)COCC(C)OC(=O)C=C
CHEM :
MOL FOR: C24 H38 O9		MW
MOL WT : 470.57	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 443.57 deg C (Adapted Stein and Brown Method)	OD	226.85

Melting Point: 102.90 deg C (Adapted Joback Method)
Melting Point: 145.34 deg C (Gold and Ogle Method)
Mean Melt Pt : 124.12 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 113.51 deg C (Weighted Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 443.57 deg C (estimated))
(Using MP: 113.51 deg C (estimated))
VP: 7.75E-009 mm Hg (Antoine Method)
: 1.03E-006 Pa (Antoine Method)
VP: 9.51E-008 mm Hg (Modified Grain Method)
: 1.27E-005 Pa (Modified Grain Method)
VP: 1.98E-007 mm Hg (Mackay Method)
: 2.64E-005 Pa (Mackay Method)
Selected VP: 9.51E-008 mm Hg (Modified Grain Method)		VP cut off
: 1.27E-005 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 7.1E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.46E-005 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 4 \| -CH3 \| 21.98 \| 87.92
Group \| 7 \| -CH2- \| 24.22 \| 169.54
Group \| 3 \| >CH- \| 11.86 \| 35.58
Group \| 1 \| >C< \| 4.50 \| 4.50
Group \| 3 \| =CH2 \| 16.44 \| 49.32
Group \| 3 \| =CH- \| 27.95 \| 83.85
Group \| 3 \| -O- (nonring) \| 25.16 \| 75.48
Group \| 3 \| -COO- (ester) \| 78.85 \| 236.55
Corr \| 1 \| Diester-type \| -35.00 \| -35.00
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 905.92
RESULT- corr \| BOILING POINT in deg Kelvin \| 716.73
\| BOILING POINT in deg C \| 443.57
-------------------------------------------------------

-------+-----+--------------------+----------+---------
TYPE \| NUM \| MELT DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 4 \| -CH3 \| -5.10 \| -20.40
Group \| 7 \| -CH2- \| 11.27 \| 78.89
Group \| 3 \| >CH- \| 12.64 \| 37.92
Group \| 1 \| >C< \| 46.43 \| 46.43
Group \| 3 \| =CH2 \| -4.32 \| -12.96
Group \| 3 \| =CH- \| 8.73 \| 26.19
Group \| 3 \| -O- (nonring) \| 22.23 \| 66.69
Group \| 3 \| -COO- (ester) \| 53.60 \| 160.80
Corr \| 1 \| Diester-type \| -130.00 \| -130.00
* \| \| Equation Constant \| \| 122.50
=============+====================+==========+=========
RESULT \| MELTING POINT in deg Kelvin \| 376.06
\| MELTING POINT in deg C \| 102.90
-------------------------------------------------------

Experimental Database Structure Match: no data

SMILES : CCC(COCC(C)OC(=O)CCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C
CHEM :
MOL FOR: C27 H42 O11		MW
MOL WT : 542.63	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 504.55 deg C (Adapted Stein and Brown Method)	OD	226.85

Melting Point: 179.04 deg C (Adapted Joback Method)
Melting Point: 180.95 deg C (Gold and Ogle Method)
Mean Melt Pt : 179.99 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 179.99 deg C (Mean Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 504.55 deg C (estimated))
(Using MP: 179.99 deg C (estimated))
VP: 6.52E-012 mm Hg (Antoine Method)
: 8.69E-010 Pa (Antoine Method)
VP: 5.13E-010 mm Hg (Modified Grain Method)
: 6.85E-008 Pa (Modified Grain Method)
VP: 1.31E-009 mm Hg (Mackay Method)
: 1.75E-007 Pa (Mackay Method)
Selected VP: 5.13E-010 mm Hg (Modified Grain Method)		VP cut off
: 6.85E-008 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 2.11E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.81E-006 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 4 \| -CH3 \| 21.98 \| 87.92
Group \| 9 \| -CH2- \| 24.22 \| 217.98
Group \| 3 \| >CH- \| 11.86 \| 35.58
Group \| 1 \| >C< \| 4.50 \| 4.50
Group \| 3 \| =CH2 \| 16.44 \| 49.32
Group \| 3 \| =CH- \| 27.95 \| 83.85
Group \| 3 \| -O- (nonring) \| 25.16 \| 75.48
Group \| 4 \| -COO- (ester) \| 78.85 \| 315.40
Corr \| 1 \| Diester-type \| -35.00 \| -35.00
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 1033.21
RESULT- corr \| BOILING POINT in deg Kelvin \| 777.71
\| BOILING POINT in deg C \| 504.55
-------------------------------------------------------

-------+-----+--------------------+----------+---------
TYPE \| NUM \| MELT DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 4 \| -CH3 \| -5.10 \| -20.40
Group \| 9 \| -CH2- \| 11.27 \| 101.43
Group \| 3 \| >CH- \| 12.64 \| 37.92
Group \| 1 \| >C< \| 46.43 \| 46.43
Group \| 3 \| =CH2 \| -4.32 \| -12.96
Group \| 3 \| =CH- \| 8.73 \| 26.19
Group \| 3 \| -O- (nonring) \| 22.23 \| 66.69
Group \| 4 \| -COO- (ester) \| 53.60 \| 214.40
Corr \| 1 \| Diester-type \| -130.00 \| -130.00
* \| \| Equation Constant \| \| 122.50
=============+====================+==========+=========
RESULT \| MELTING POINT in deg Kelvin \| 452.20
\| MELTING POINT in deg C \| 179.04
-------------------------------------------------------


Experimental Database Structure Match: no data

SMILES : CCC(COCCC(=O)OC(C)COCC(CC)(COCC(C)OC(=O)C=C)COCC(C)OC(=O)C=C)(COCC(C)
OC(C)COC(=O)C=C)COC(C)COC(=O)C=C
CHEM :
MOL FOR: C45 H74 O17		MW
MOL WT : 887.08	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 754.36 deg C (Adapted Stein and Brown Method)	OD	226.85

Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 326.81 deg C (Gold and Ogle Method)
Mean Melt Pt : 338.33 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 331.42 deg C (Weighted Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 754.36 deg C (estimated))
(Using MP: 331.42 deg C (estimated))
VP: 3.57E-028 mm Hg (Antoine Method)
: 4.76E-026 Pa (Antoine Method)
VP: 1.93E-018 mm Hg (Modified Grain Method)
: 2.58E-016 Pa (Modified Grain Method)
VP: 1.06E-017 mm Hg (Mackay Method)
: 1.41E-015 Pa (Mackay Method)
Selected VP: 1.93E-018 mm Hg (Modified Grain Method)		VP cut off
: 2.58E-016 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 5.72E-015 mm Hg (25 deg C, Mod-Grain method)
: 7.63E-013 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 8 \| -CH3 \| 21.98 \| 175.84
Group \| 16 \| -CH2- \| 24.22 \| 387.52
Group \| 6 \| >CH- \| 11.86 \| 71.16
Group \| 2 \| >C< \| 4.50 \| 9.00
Group \| 4 \| =CH2 \| 16.44 \| 65.76
Group \| 4 \| =CH- \| 27.95 \| 111.80
Group \| 7 \| -O- (nonring) \| 25.16 \| 176.12
Group \| 5 \| -COO- (ester) \| 78.85 \| 394.25
Corr \| 1 \| Diester-type \| -35.00 \| -35.00
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 1554.63
RESULT- corr \| BOILING POINT in deg Kelvin \| 1027.52
\| BOILING POINT in deg C \| 754.36
-------------------------------------------------------

-------+-----+--------------------+----------+---------
TYPE \| NUM \| MELT DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 8 \| -CH3 \| -5.10 \| -40.80
Group \| 16 \| -CH2- \| 11.27 \| 180.32
Group \| 6 \| >CH- \| 12.64 \| 75.84
Group \| 2 \| >C< \| 46.43 \| 92.86
Group \| 4 \| =CH2 \| -4.32 \| -17.28
Group \| 4 \| =CH- \| 8.73 \| 34.92
Group \| 7 \| -O- (nonring) \| 22.23 \| 155.61
Group \| 5 \| -COO- (ester) \| 53.60 \| 268.00
Corr \| 1 \| Diester-type \| -130.00 \| -130.00
* \| \| Equation Constant \| \| 122.50
=============+====================+==========+=========
RESULT \| MELTING POINT in deg Kelvin \| 741.97
RESULT-limit\| MELTING POINT in deg Kelvin \| 623.00
\| MELTING POINT in deg C \| 349.84
-------------------------------------------------------