Registration Dossier
Registration Dossier
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EC number: 201-255-2 | CAS number: 80-17-1
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- 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). Vapor pressure is estimated use three different methods: (1) Antoine, (2) Modified Grain method, and (3) the Mackay method.
Results and discussion
Vapour pressureopen allclose all
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 0.011 Pa
- Remarks on result:
- other: Antoine Method
- Key result
- Test no.:
- #2
- Temp.:
- 25 °C
- Vapour pressure:
- 0.017 Pa
- Remarks on result:
- other: Modified Grain Method
- Key result
- Test no.:
- #3
- Temp.:
- 25 °C
- Vapour pressure:
- 0.031 Pa
- Remarks on result:
- other: Mackay Method
Any other information on results incl. tables
MPBPVP (v1.43) Program Results:
===============================
Experimental Database Structure Match:
Name : BENZENESULFONIC ACID HYDRAZIDE
CAS Num : 000080-17-1
Exp MP (deg C): 102
Exp BP (deg C): ---
Exp VP (mm Hg): ---
SMILES : c1ccc(cc1)S(=O)(=O)NN
CHEM : Benzenesulphonohydrazide
MOL FOR: C6 H8 N2 O2 S1
MOL WT : 172.20
------------------------ SUMMARY MPBVP v1.43 --------------------
Boiling Point: 319.21 deg C (Adapted Stein and Brown Method)
Melting Point: 196.56 deg C (Adapted Joback Method)
Melting Point: 72.72 deg C (Gold and Ogle Method)
Mean Melt Pt : 134.64 deg C (Joback; Gold,Ogle Methods)
Selected MP: 103.68 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 319.21 deg C (estimated))
(Using MP: 102.00 deg C (user entered))
VP: 8.18E-005 mm Hg (Antoine Method)
: 0.0109 Pa (Antoine Method)
VP: 0.000124 mm Hg (Modified Grain Method)
: 0.0166 Pa (Modified Grain Method)
VP: 0.000233 mm Hg (Mackay Method)
: 0.0311 Pa (Mackay Method)
Selected VP: 0.000124 mm Hg (Modified Grain Method)
: 0.0166 Pa (Modified Grain Method)
Subcooled liquid VP: 0.0007 mm Hg (25 deg C, Mod-Grain method)
: 0.0933 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -NH2 | 61.98 | 61.98
Group | 1 | >NH (nonring) | 45.28 | 45.28
Group | 5 | CH (aromatic) | 28.53 | 142.65
Group | 1 | -C (aromatic) | 30.76 | 30.76
Group | 1 | >S(=O)(=O) | 171.58 | 171.58
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 650.43
RESULT- corr | BOILING POINT in deg Kelvin | 592.37
| BOILING POINT in deg C | 319.21
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -NH2 | 66.89 | 66.89
Group | 1 | >NH (nonring) | 52.66 | 52.66
Group | 5 | CH (aromatic) | 8.13 | 40.65
Group | 1 | -C (aromatic) | 37.02 | 37.02
Group | 1 | >S(=O)(=O) | 150.00 | 150.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 469.72
| MELTING POINT in deg C | 196.56
-------------------------------------------------------
Applicant's summary and conclusion
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