Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: 229-764-5 | CAS number: 6712-98-7
Boiling point
Administrative data
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Data source
Reference
- Reference Type:
- other: QSAR-tool
- Title:
- Estimation Program Interface EPI Suite (TM) v4.11: MPBPWIN (TM) v1.43
- Author:
- United States Environmental Protection Agency, Washington, DC, USA.
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Materials and methods
- Principles of method if other than guideline:
- MPBPWIN™ is the estimation module in EPI Suite™ that predicts melting point (MP), boiling point (BP) and vapor pressure (VP). Boiling point is estimated using an adaption of the Stein and Brown (1994) method which is a group contribution method.
Results and discussion
Boiling point
- Key result
- Boiling pt.:
- 311.29 °C
- Remarks on result:
- other: adaption of the Stein and Brown method
Any other information on results incl. tables
MPBPVP (v1.43) Program Results:
===============================
Experimental Database Structure Match: no data
SMILES : CC(CN(CCO)CCO)O
CHEM : 1-[bis(2-hydroxyethyl)amino]propan-2-ol
MOL FOR: C7 H17 N1 O3
MOL WT : 163.22
------------------------ SUMMARY MPBVP v1.43 --------------------
Boiling Point: 311.29 deg C (Adapted Stein and Brown Method)
Melting Point: 95.42 deg C (Adapted Joback Method)
Melting Point: 68.10 deg C (Gold and Ogle Method)
Mean Melt Pt : 81.76 deg C (Joback; Gold,Ogle Methods)
Selected MP: 81.76 deg C (Mean Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 311.29 deg C (estimated))
(Using MP: 81.76 deg C (estimated))
VP: 3.36E-006 mm Hg (Antoine Method)
: 0.000448 Pa (Antoine Method)
VP: 5.26E-006 mm Hg (Modified Grain Method)
: 0.000701 Pa (Modified Grain Method)
VP: 0.00056 mm Hg (Mackay Method)
: 0.0747 Pa (Mackay Method)
Selected VP: 5.26E-006 mm Hg (Modified Grain Method)
: 0.000701 Pa (Modified Grain Method)
Subcooled liquid VP: 1.83E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00244 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 5 | -CH2- | 24.22 | 121.10
Group | 1 | >CH- | 11.86 | 11.86
Group | 1 | >N- | 25.78 | 25.78
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 | 636.45
RESULT- corr | BOILING POINT in deg Kelvin | 584.45
| BOILING POINT in deg C | 311.29
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 5 | -CH2- | 11.27 | 56.35
Group | 1 | >CH- | 12.64 | 12.64
Group | 1 | >N- | 48.84 | 48.84
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 | 368.58
| MELTING POINT in deg C | 95.42
-------------------------------------------------------
Applicant's summary and conclusion
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