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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 241-240-8 | CAS number: 17199-29-0
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Justification for type of information:
- REPORTING FORMAT FOR THE ANALOGUE APPROACH
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
Enantiomers do not differ in their physical properties except for their optical activity. Their chemical properties are also identical except for their ability to react in stereoselective reactions.
Therefore, it is scientifically justified to use the data from L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2) as a source substance to describe the target substance D-2-hydroxy-2-phenylacetic acid (CAS 17199-29-0)
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
CORRESPONDING STANDARD INFORMATION REQUIRED
SOURCE
L-2-hydroxy-2-phenylacetic acid; CAS 611-71-2
Analytical purity: > 99.5 % L-2-hydroxy-2-phenylacetic acid
Information on the physicochemical properties
State of matter: solid
Melting point: 133.5 °C
Boiling point: 249.17 °C at 1013.25 hPa
Density: 1.341 g/cm3
Vapour pressure: 0.00000038 hPa at 20°C
0.00000097 hPa at 25 °C
0.0000698 hPa at 50°C
Water solubility (g/L) at 20˚C: 8.64 parts per 100 parts of solvent at 20 °C
Partition coefficient n-octanol/water: 0.57 at 25 °C
Dissociation constant: 3.1 @ 25 °C
Molecular weight: 152.1473 g/mole
TARGET
D-2-hydroxy-2-phenylacetic acid; CAS 17199-29-0
Information on the physicochemical properties
State of matter: solid
Melting point: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Boiling point: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Density: 1.3
Vapour pressure: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Water solubility (g/L) at 20˚C: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Partition coefficient: 0.57 at 25 °C
Dissociation constant: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Molecular weight: 152.1473 g/mole
Cross-reference
- Reason / purpose for cross-reference:
- read-across source
Reference
- Endpoint:
- vapour pressure
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Justification for type of information:
- REPORTING FORMAT FOR THE ANALOGUE APPROACH
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
Enantiomers do not differ in their physical properties except for their optical activity. Their chemical properties are also identical except for their ability to react in stereoselective reactions.
Therefore, it is scientifically justified to use the data from L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2) as a source substance to describe the target substance D-2-hydroxy-2-phenylacetic acid (CAS 17199-29-0)
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
CORRESPONDING STANDARD INFORMATION REQUIRED
SOURCE
L-2-hydroxy-2-phenylacetic acid; CAS 611-71-2
Analytical purity: > 99.5 % L-2-hydroxy-2-phenylacetic acid
Information on the physicochemical properties
State of matter: solid
Melting point: 133.5 °C
Boiling point: 249.17 °C at 1013.25 hPa
Density: 1.341 g/cm3
Vapour pressure: 0.00000038 hPa at 20°C
0.00000097 hPa at 25 °C
0.0000698 hPa at 50°C
Water solubility (g/L) at 20˚C: 8.64 parts per 100 parts of solvent at 20 °C
Partition coefficient n-octanol/water: 0.57 at 25 °C
Dissociation constant: 3.1 @ 25 °C
Molecular weight: 152.1473 g/mole
TARGET
D-2-hydroxy-2-phenylacetic acid; CAS 17199-29-0
Information on the physicochemical properties
State of matter: solid
Melting point: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Boiling point: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Density: 1.3
Vapour pressure: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Water solubility (g/L) at 20˚C: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Partition coefficient: 0.57 at 25 °C
Dissociation constant: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Molecular weight: 152.1473 g/mole
- Reason / purpose for cross-reference:
- read-across source
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- GLP compliance:
- no
- Type of method:
- gas saturation method
- Temp.:
- 20 °C
- Vapour pressure:
- 0 hPa
- Remarks on result:
- other: calculated from the regression equation
- Temp.:
- 25 °C
- Vapour pressure:
- 0 hPa
- Remarks on result:
- other: calculated from the regression equation
- Temp.:
- 50 °C
- Vapour pressure:
- 0 hPa
- Remarks on result:
- other: calculated from the regression equation
Results:
Temperature [°C] |
Vapour pressure (exp.) [hPa] |
Vapour pressure (calc.) [hPa] |
Aberration [%] |
69.6 |
0.000995 |
0.001292 |
-29.84 |
69.8 |
0.00181 |
0.001329 |
26.59 |
82.7 |
0.00687 |
0.007593 |
-10.52 |
93.8 |
0.0297 |
0.03084 |
-3.84 |
94.1 |
0.0350 |
0.03199 |
8.59 |
The regression of the results leads with a mean deviation of < 20 % to the following equation:
ln(p/hPa) = 34.5492 - 16489.22 / (273.15 + t/°C)
The vapour pressure at 20 °C, 25 °C and 50°C was calculated from the regression equation.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 001
- Report date:
- 2001
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- GLP compliance:
- no
- Type of method:
- gas saturation method
Test material
- Reference substance name:
- L-2-hydroxy-2-phenylacetic acid
- EC Number:
- 210-276-6
- EC Name:
- L-2-hydroxy-2-phenylacetic acid
- Cas Number:
- 611-71-2
- Molecular formula:
- C8H8O3
- IUPAC Name:
- hydroxy(phenyl)acetic acid
- Reference substance name:
- Mandelic acid
- EC Number:
- 202-007-6
- EC Name:
- Mandelic acid
- Cas Number:
- 90-64-2
- Molecular formula:
- C8H8O3
- IUPAC Name:
- hydroxy(phenyl)acetic acid
- Test material form:
- other: solid
- Details on test material:
- Name of test material (as cited in study report): (R)-(-)-mandelic acid
Analytical purity: > 99.5 %
Constituent 1
Constituent 2
Results and discussion
Vapour pressureopen allclose all
- Temp.:
- 20 °C
- Vapour pressure:
- 0 hPa
- Remarks on result:
- other: calculated from the regression equation
- Temp.:
- 25 °C
- Vapour pressure:
- 0 hPa
- Remarks on result:
- other: calculated from the regression equation
- Temp.:
- 50 °C
- Vapour pressure:
- 0 hPa
- Remarks on result:
- other: calculated from the regression equation
Any other information on results incl. tables
Results:
Temperature [°C] |
Vapour pressure (exp.) [hPa] |
Vapour pressure (calc.) [hPa] |
Aberration [%] |
69.6 |
0.000995 |
0.001292 |
-29.84 |
69.8 |
0.00181 |
0.001329 |
26.59 |
82.7 |
0.00687 |
0.007593 |
-10.52 |
93.8 |
0.0297 |
0.03084 |
-3.84 |
94.1 |
0.0350 |
0.03199 |
8.59 |
The regression of the results leads with a mean deviation of < 20 % to the following equation:
ln(p/hPa) = 34.5492 - 16489.22 / (273.15 + t/°C)
The vapour pressure at 20 °C, 25 °C and 50°C was calculated from the regression equation.
Applicant's summary and conclusion
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.
