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Physical & Chemical properties

Vapour pressure

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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:
2001
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

Constituent 1
Chemical structure
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
Constituent 2
Chemical structure
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 %

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