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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 204-494-0 | CAS number: 121-71-1
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimated data generated using the EPI Suite model developed by the USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modelling database
- Principles of method if other than guideline:
- Data is from HENRYWIN (v3.20)
- GLP compliance:
- not specified
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Atmospheric pressure was not available
- Conclusions:
- Henry's Law constant of test substance 3'-hydroxyacetophenone was estimated to be 0.000103 Pa m³/mol at 25 deg.C
- Executive summary:
Henry's Law constant of test substance 3'-hydroxyacetophenone was estimated to be 0.000103 Pa m³/mol at 25 deg.C
Reference
HENRYWIN (v3.20) Program Results:
=============================
Bond Est : 1.02E-009 atm-m3/mole (1.03E-004 Pa-m3/mole)
Group Est: 1.34E-009 atm-m3/mole (1.36E-004 Pa-m3/mole)
SMILES : O=C(c(cccc1O)c1)C
CHEM : Ethanone, 1-(3-hydroxyphenyl)-
MOL FOR: C8 H8 O2
MOL WT : 136.15
--------------------------- HENRYWIN v3.20 Results -------------------------- ----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE ----------+---------------------------------------------+---------+----------
HYDROGEN | 3 Hydrogen to Carbon (aliphatic) Bonds | | -0.3590
HYDROGEN | 4 Hydrogen to Carbon (aromatic) Bonds | | -0.6172
HYDROGEN | 1 Hydrogen to Oxygen Bonds | | 3.2318
FRAGMENT | 1 C-CO | | 1.7057
FRAGMENT | 6 Car-Car | | 1.5828
FRAGMENT | 1 Car-OH | | 0.5967
FRAGMENT | 1 Car-CO | | 1.2387
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 7.380 ----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 1.02E-009 atm-m3/mole
= 4.17E-008 unitless
= 1.03E-004 Pa-m3/mole
Description of key information
Henry's Law constant of test substance 3'-hydroxyacetophenone was estimated to be 0.000103 Pa m³/mol at 25 deg.C
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0
- at the temperature of:
- 25 °C
Additional information
Henry's Law constant of test substance 3'-hydroxyacetophenone was estimated to be 0.000103 Pa m³/mol at 25 deg.C
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.
