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REACH

Amides, adipic acid

EC number: - | CAS number: -

Life Cycle description
Uses advised against

Physical & Chemical properties

Vapour pressure

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Reference

Endpoint:: vapour pressure
Type of information:: (Q)SAR
Adequacy of study:: weight of evidence
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
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.
: Key result
Test no.:: #1
Temp.:: ca. 25 °C
Vapour pressure:: < 0 Pa
Remarks on result:: other: 9.65E-8 (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 generic cut-off value of <1.34E-4 Pa has been considered as vapour pressure of the test substance.
Executive summary:: The vapour pressure (VP) of the test substance was 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 2.68E-6 to 2.41E-26 Pa and the weighted average vapour pressure value of the test substance was 9.65E-8 Pa (US EPA, 2020). Based on calculated value, the test substance is considered as having low volatility (ECHA, 2017). As the test substance is a UVCB, individual experimental boiling point values are not available to be used in order to reduce the uncertainty. However, the uncertainty in the VP estimations, which relates to higher chances of error introduction for very low VP estimations below a cut-off, could be overcome by simplifying and presenting these VP estimates generically as less than a cut-off value (i.e., <1.3E-4 Pa) instead of the original estimates. This does not impact the interpretation of the VP values as in both cases the estimated VP values indicate low volatility potential. Using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11), the generic cut-off value of <1.34E-4 Pa has been considered as vapour pressure of the test substance. The estimates for the major constituents are reliable with restrictions, and not completely fall within of the applicability domain.

Description of key information

The vapour pressure (VP) was estimated using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11).

Key value for chemical safety assessment

Vapour pressure:: 0 Pa
at the temperature of:: 20 °C

Additional information

Using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11), the generic cut-off value of <1.34E-4 Pa has been considered as vapour pressure of the test substance.

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.

Constituent name	SMILES	Adjusted conc for QSAR predictions (%)	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	Vapour pressure (Pa) MPBPVP	VP x Xi Pa MPBPVP	Domain evaluation
1,6-bis(2-{5-[(2-hydroxyethyl)carbamoyl]pentanamido}ethyl) hexanedioate	OCCNC(=O)CCCCC(=O)NCCOC(=O)CCCCC(=O)OCCNC(=O)CCCCC(=O)NCCO	3	0.014208681	2.41E-26	3.42E-28	ID - MW and MP OD - BP and VP
5-({2-[2-(5-carboxypentanamido)ethoxy]ethyl}carbamoyl)pentanoic acid	OC(=O)CCCCC(=O)NCCOCCNC(=O)CCCCC(O)=O	3	0.022669827	2.17E-12	4.92E-14	ID - MW and MP OD - BP and VP
5-{[2-(2-{5-[(2-hydroxyethyl)carbamoyl]pentanamido}ethoxy)ethyl]carbamoyl}pentanoic acid	OCCNC(=O)CCCCC(=O)NCCOCCNC(=O)CCCCC(O)=O	22.5	0.151875696	8.78E-19	1.33E-19	ID - MW and MP OD - BP and VP
6‐(2‐aminoethoxy)‐6‐oxohexanoic acid	NCCOC(=O)CCCCC(O)=O	2.5	0.035983804	2.68E-06	9.64E-08	ID - MW and MP OD - BP and VP
N,N-bis(2-hydroxyethyl)hexanediamide	C(CCC(=O)NCCO)CC(=O)NCCO	63	0.7386678	9.82E-11	7.25E-11	ID - MW and MP OD - BP and VP
N-(2-hydroxyethyl)-N'-[2-(2-{5-[(2-hydroxyethyl)carbamoyl]pentanamido}ethoxy)ethyl]hexanediamide	OCCNC(=O)CCCCC(=O)NCCOCCNC(=O)CCCCC(=O)NCCO	6	0.036594191	4.17E-23	1.53E-24	ID - MW and MP OD - BP and VP
					9.65E-08

VP - Results
Experimental Database Structure Match: no data

SMILES : OCCNC(=O)CCCCC(=O)NCCOC(=O)CCCCC(=O)OCCNC(=O)CCCCC(=O)NCCO
CHEM :
MOL FOR: C26 H46 N4 O10		MW
MOL WT : 574.68	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 911.47 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 (Gold and Ogle Method)
Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 349.84 deg C (Weighted Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 911.47 deg C (estimated))
(Using MP: 349.84 deg C (estimated))
VP: 1.83E-056 mm Hg (Antoine Method)
: 0 Pa (Antoine Method)
VP: 1.81E-028 mm Hg (Modified Grain Method)
: 2.41E-026 Pa (Modified Grain Method)
VP: 2.92E-022 mm Hg (Mackay Method)
: 3.89E-020 Pa (Mackay Method)
Selected VP: 1.81E-028 mm Hg (Modified Grain Method)		VP cut off
: 2.41E-026 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 9.27E-025 mm Hg (25 deg C, Mod-Grain method)
: 1.24E-022 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 20 \| -CH2- \| 24.22 \| 484.40
Group \| 2 \| -COO- (ester) \| 78.85 \| 157.70
Group \| 2 \| -OH (primary) \| 88.46 \| 176.92
Group \| 4 \| -C(=O)NH- \| 225.09 \| 900.36
Corr \| 1 \| Diester-type \| -35.00 \| -35.00
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 1882.56
RESULT- corr \| BOILING POINT in deg Kelvin \| 1184.63
\| BOILING POINT in deg C \| 911.47
-------------------------------------------------------

-------+-----+--------------------+----------+---------
TYPE \| NUM \| MELT DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 20 \| -CH2- \| 11.27 \| 225.40
Group \| 2 \| -COO- (ester) \| 53.60 \| 107.20
Group \| 2 \| -OH (primary) \| 44.45 \| 88.90
Group \| 4 \| -C(=O)NH- \| 225.00 \| 900.00
Corr \| 1 \| Diester-type \| -130.00 \| -130.00
* \| \| Equation Constant \| \| 122.50
=============+====================+==========+=========
RESULT \| MELTING POINT in deg Kelvin \| 1314.00
RESULT-limit\| MELTING POINT in deg Kelvin \| 623.00
\| MELTING POINT in deg C \| 349.84
-------------------------------------------------------
Experimental Database Structure Match: no data

SMILES : OC(=O)CCCCC(=O)NCCOCCNC(=O)CCCCC(=O)(O)
CHEM :
MOL FOR: C16 H28 N2 O7		MW
MOL WT : 360.41	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 634.20 deg C (Adapted Stein and Brown Method)	OD	226.85

Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 256.65 deg C (Gold and Ogle Method)
Mean Melt Pt : 303.24 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 275.29 deg C (Weighted Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 634.20 deg C (estimated))
(Using MP: 275.29 deg C (estimated))
VP: 2.55E-019 mm Hg (Antoine Method)
: 3.4E-017 Pa (Antoine Method)
VP: 1.63E-014 mm Hg (Modified Grain Method)
: 2.17E-012 Pa (Modified Grain Method)
VP: 6.56E-014 mm Hg (Mackay Method)
: 8.75E-012 Pa (Mackay Method)
Selected VP: 1.63E-014 mm Hg (Modified Grain Method)		VP cut off
: 2.17E-012 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 9.35E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.25E-009 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 12 \| -CH2- \| 24.22 \| 290.64
Group \| 1 \| -O- (nonring) \| 25.16 \| 25.16
Group \| 2 \| -COOH (acid) \| 169.83 \| 339.66
Group \| 2 \| -C(=O)NH- \| 225.09 \| 450.18
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 1303.82
RESULT- corr \| BOILING POINT in deg Kelvin \| 907.36
\| BOILING POINT in deg C \| 634.20
-------------------------------------------------------

-------+-----+--------------------+----------+---------
TYPE \| NUM \| MELT DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 12 \| -CH2- \| 11.27 \| 135.24
Group \| 1 \| -O- (nonring) \| 22.23 \| 22.23
Group \| 2 \| -COOH (acid) \| 155.50 \| 311.00
Group \| 2 \| -C(=O)NH- \| 225.00 \| 450.00
* \| \| Equation Constant \| \| 122.50
=============+====================+==========+=========
RESULT \| MELTING POINT in deg Kelvin \| 1040.97
RESULT-limit\| MELTING POINT in deg Kelvin \| 623.00
\| MELTING POINT in deg C \| 349.84
-------------------------------------------------------
Experimental Database Structure Match: no data

SMILES : OCCNC(=O)CCCCC(=O)NCCOCCNC(=O)CCCCC(=O)(O)
CHEM :
MOL FOR: C18 H33 N3 O7		MW
MOL WT : 403.48	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 726.26 deg C (Adapted Stein and Brown Method)	OD	226.85

Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 310.40 deg C (Gold and Ogle Method)
Mean Melt Pt : 330.12 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 318.29 deg C (Weighted Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 726.26 deg C (estimated))
(Using MP: 318.29 deg C (estimated))
VP: 5.89E-031 mm Hg (Antoine Method)
: 7.86E-029 Pa (Antoine Method)
VP: 6.58E-021 mm Hg (Modified Grain Method)
: 8.78E-019 Pa (Modified Grain Method)
VP: 8.34E-017 mm Hg (Mackay Method)
: 1.11E-014 Pa (Mackay Method)
Selected VP: 6.58E-021 mm Hg (Modified Grain Method)		VP cut off
: 8.78E-019 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 1.32E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.76E-015 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 14 \| -CH2- \| 24.22 \| 339.08
Group \| 1 \| -O- (nonring) \| 25.16 \| 25.16
Group \| 1 \| -COOH (acid) \| 169.83 \| 169.83
Group \| 1 \| -OH (primary) \| 88.46 \| 88.46
Group \| 3 \| -C(=O)NH- \| 225.09 \| 675.27
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 1495.98
RESULT- corr \| BOILING POINT in deg Kelvin \| 999.42
\| BOILING POINT in deg C \| 726.26
-------------------------------------------------------

-------+-----+--------------------+----------+---------
TYPE \| NUM \| MELT DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 14 \| -CH2- \| 11.27 \| 157.78
Group \| 1 \| -O- (nonring) \| 22.23 \| 22.23
Group \| 1 \| -COOH (acid) \| 155.50 \| 155.50
Group \| 1 \| -OH (primary) \| 44.45 \| 44.45
Group \| 3 \| -C(=O)NH- \| 225.00 \| 675.00
* \| \| Equation Constant \| \| 122.50
=============+====================+==========+=========
RESULT \| MELTING POINT in deg Kelvin \| 1177.46
RESULT-limit\| MELTING POINT in deg Kelvin \| 623.00
\| MELTING POINT in deg C \| 349.84
-------------------------------------------------------
Experimental Database Structure Match: no data

SMILES : NCCOC(=O)CCCCC(=O)(O)
CHEM :
MOL FOR: C8 H15 N1 O4		MW
MOL WT : 189.21	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 399.60 deg C (Adapted Stein and Brown Method)	OD	226.85

Melting Point: 312.95 deg C (Adapted Joback Method)
Melting Point: 119.67 deg C (Gold and Ogle Method)
Mean Melt Pt : 216.31 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 264.63 deg C (Weighted Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 399.60 deg C (estimated))
(Using MP: 264.63 deg C (estimated))
VP: 4.29E-009 mm Hg (Antoine Method)
: 5.72E-007 Pa (Antoine Method)
VP: 2.01E-008 mm Hg (Modified Grain Method)
: 2.68E-006 Pa (Modified Grain Method)
VP: 7.4E-008 mm Hg (Mackay Method)
: 9.87E-006 Pa (Mackay Method)
Selected VP: 2.01E-008 mm Hg (Modified Grain Method)		VP cut off
: 2.68E-006 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 8.5E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00113 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 6 \| -CH2- \| 24.22 \| 145.32
Group \| 1 \| -COOH (acid) \| 169.83 \| 169.83
Group \| 1 \| -COO- (ester) \| 78.85 \| 78.85
Group \| 1 \| -NH2 \| 61.98 \| 61.98
Corr \| 1 \| Amino/acid [2] \| 160.00 \| 160.00
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 814.16
RESULT- corr \| BOILING POINT in deg Kelvin \| 672.76
\| BOILING POINT in deg C \| 399.60
-------------------------------------------------------

-------+-----+--------------------+----------+---------
TYPE \| NUM \| MELT DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 6 \| -CH2- \| 11.27 \| 67.62
Group \| 1 \| -COOH (acid) \| 155.50 \| 155.50
Group \| 1 \| -COO- (ester) \| 53.60 \| 53.60
Group \| 1 \| -NH2 \| 66.89 \| 66.89
Corr \| 1 \| Amino/acid [2] \| 120.00 \| 120.00
* \| \| Equation Constant \| \| 122.50
=============+====================+==========+=========
RESULT \| MELTING POINT in deg Kelvin \| 586.11
\| MELTING POINT in deg C \| 312.95
-------------------------------------------------------
Experimental Database Structure Match: no data

SMILES : C(CCC(=O)NCCO)CC(=O)NCCO
CHEM :
MOL FOR: C10 H20 N2 O4		MW
MOL WT : 232.28	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 497.76 deg C (Adapted Stein and Brown Method)	OD	226.85

Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 176.98 deg C (Gold and Ogle Method)
Mean Melt Pt : 263.41 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 211.55 deg C (Weighted Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 497.76 deg C (estimated))
(Using MP: 211.55 deg C (estimated))
VP: 4.16E-015 mm Hg (Antoine Method)
: 5.55E-013 Pa (Antoine Method)
VP: 7.36E-013 mm Hg (Modified Grain Method)
: 9.82E-011 Pa (Modified Grain Method)
VP: 9.47E-010 mm Hg (Mackay Method)
: 1.26E-007 Pa (Mackay Method)
Selected VP: 7.36E-013 mm Hg (Modified Grain Method)		VP cut off
: 9.82E-011 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 7.08E-011 mm Hg (25 deg C, Mod-Grain method)
: 9.43E-009 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 8 \| -CH2- \| 24.22 \| 193.76
Group \| 2 \| -OH (primary) \| 88.46 \| 176.92
Group \| 2 \| -C(=O)NH- \| 225.09 \| 450.18
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 1019.04
RESULT- corr \| BOILING POINT in deg Kelvin \| 770.92
\| BOILING POINT in deg C \| 497.76
-------------------------------------------------------

-------+-----+--------------------+----------+---------
TYPE \| NUM \| MELT DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 8 \| -CH2- \| 11.27 \| 90.16
Group \| 2 \| -OH (primary) \| 44.45 \| 88.90
Group \| 2 \| -C(=O)NH- \| 225.00 \| 450.00
* \| \| Equation Constant \| \| 122.50
=============+====================+==========+=========
RESULT \| MELTING POINT in deg Kelvin \| 751.56
RESULT-limit\| MELTING POINT in deg Kelvin \| 623.00
\| MELTING POINT in deg C \| 349.84
-------------------------------------------------------
Experimental Database Structure Match: no data

SMILES : OCCNC(=O)CCCCC(=O)NCCOCCNC(=O)CCCCC(=O)NCCO
CHEM :
MOL FOR: C20 H38 N4 O7		MW
MOL WT : 446.55	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------

		BP cut off
Boiling Point: 818.33 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 (Gold and Ogle Method)
Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods)		MP cut off
Selected MP: 349.84 deg C (Weighted Value)	ID	350 deg C

Vapor Pressure Estimations (25 deg C):
(Using BP: 818.33 deg C (estimated))
(Using MP: 349.84 deg C (estimated))
VP: 1.8E-042 mm Hg (Antoine Method)
: 2.41E-040 Pa (Antoine Method)
VP: 3.13E-025 mm Hg (Modified Grain Method)
: 4.17E-023 Pa (Modified Grain Method)
VP: 1.2E-019 mm Hg (Mackay Method)
: 1.6E-017 Pa (Mackay Method)
Selected VP: 3.13E-025 mm Hg (Modified Grain Method)		VP cut off
: 4.17E-023 Pa (Modified Grain Method)	OD	1.33E-04
Subcooled liquid VP: 1.6E-021 mm Hg (25 deg C, Mod-Grain method)
: 2.14E-019 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
TYPE \| NUM \| BOIL DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 16 \| -CH2- \| 24.22 \| 387.52
Group \| 1 \| -O- (nonring) \| 25.16 \| 25.16
Group \| 2 \| -OH (primary) \| 88.46 \| 176.92
Group \| 4 \| -C(=O)NH- \| 225.09 \| 900.36
* \| \| Equation Constant \| \| 198.18
=============+====================+==========+=========
RESULT-uncorr\| BOILING POINT in deg Kelvin \| 1688.14
RESULT- corr \| BOILING POINT in deg Kelvin \| 1091.49
\| BOILING POINT in deg C \| 818.33
-------------------------------------------------------

-------+-----+--------------------+----------+---------
TYPE \| NUM \| MELT DESCRIPTION \| COEFF \| VALUE
-------+-----+--------------------+----------+---------
Group \| 16 \| -CH2- \| 11.27 \| 180.32
Group \| 1 \| -O- (nonring) \| 22.23 \| 22.23
Group \| 2 \| -OH (primary) \| 44.45 \| 88.90
Group \| 4 \| -C(=O)NH- \| 225.00 \| 900.00
* \| \| Equation Constant \| \| 122.50
=============+====================+==========+=========
RESULT \| MELTING POINT in deg Kelvin \| 1313.95
RESULT-limit\| MELTING POINT in deg Kelvin \| 623.00
\| MELTING POINT in deg C \| 349.84
-------------------------------------------------------