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EC number: 204-052-7 | CAS number: 114-70-5
Endpoint summary
Administrative data
Description of key information
Appearance /Physical state/ Colour
Based on available data from reliable authoritative databases and handbooks and MSDS, the chemical Sodium phenylacetate was observed to be an odourless organic compound with the nature white to yellowish colored solid crystalline powder .
Melting point / Freezing point
Based on prediction done using MPBPVP v1.43, the melting point of chemical Sodium phenylacetate was estimated to be 200.03 ˚C
Boiling point
Based on prediction done by ACD labs Software (v12.1.0.50375), the boiling point of Sodium phenylacetate was predicted to be 265.50 °C, at pressure 760.00 mmHg.
Density
Based on prediction done using ACD/I-Lab 2.0, the density of chemical Sodium phenylacetate was estimated to be 1.164 ± 0.06 g/cm3
Particle size distribution (Granulometry)
The study does not need to be conducted because the substance is marketed or used in non solid form or non granular form.
The chemical Sodium phenylacetate was liquid nature
Vapour pressure
The estimated vapour pressure of the substance Sodium phenylacetate at 25 deg C was 2.04E-007 Pa.
Partition coefficient:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance sodium 2-phenylacetate. The estimated Log Pow is -2.0164. This partition coefficient value indicate that the test substance hydrophilic in nature.
Water solubility
The estimated water solubility of substance Sodium phenylacetate at 25 deg C was 1000000 mg/l.
Surface tension
Based on the data from ACD labs, surface tension for chemical Sodium phenylacetate was predicted to be 46.7 ± 3.0 dyne/cm
Flash point
Based on the Calculation done using scientifically verified and validated formulas / equations ,the flash point of chemical Sodium phenylacetate was estimated to be 117.163 degree C.
Auto flammability
Sodium phenylacetate did not catch fire on being exposed to air at room temperature of 27°C and pressure of 966 hPa. This indicates that Sodium phenylacetate is not auto-flammable.
Flammability
Sodium phenylacetate does not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that Sodium phenylacetate is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus Sodium phenylacetate was considered non-flammable for chemical safety assessmen
Explosiveness
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.
Oxidising properties
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidizing properties and hence the classification procedure does not need to be applied.
pH
The pH of 50 % aqueous solution Sodium phenylacetate was observed to be 7.0-8.5.
Additional information
Appearance /Physical state/ Colour
Based on available data from reliable authoritative databases and handbooks and MSDS, the chemical Sodium phenylacetate was observed to be an odourless organic compound with the nature white to yellowish colored solid crystalline powder .
Melting point / Freezing point
Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point of chemical Sodium phenylacetate was predicted.
The melting point of chemical Sodium phenylacetate was estimated to be 200.03 ˚C
Boiling point
The boiling point of Sodium phenylacetate (Cas no.114 -70 -5) was predicted from different validated models were summarized as follows:
First prediction done by ACD labs Software (v12.1.0.50375), esimated the boiling point of Sodium phenylacetate as
265.50 °C, at pressure 760.00 mmHg.
Other supporting study by DANISH Q(S)AR database, also predicted the the boiling point of Sodium phenylacetate as
266.58 deg C which is much closer to the selected key value.
Density
Based on prediction done using ACD/I-Lab 2.0, the density of chemical Sodium phenylacetate was estimated to be 1.164 ± 0.06 g/cm3
Particle size distribution (Granulometry)
The study does not need to be conducted because the substance is marketed or used in non solid form or non granular form.
The chemical Sodium phenylacetate was liquid nature
Vapour pressure
Modified Grain method (Mean of Antoine and Modified Grain methods) was used to estimate the vapour pressure of the substance Sodium phenylacetate using MPBPVP v1.43 of EPI SUITE.
The estimated vapour pressure of the test substance Sodium phenylacetate at 25 deg C was 2.04E-007 Pa.
Partition coefficient:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance sodium 2-phenylacetate. The estimated Log Pow is -2.0164. This partition coefficient value indicate that the test substance hydrophilic in nature.
Water solubility
WSKOW v1.42 was used to estimate the water solubility of the test substance Sodium phenylacetate.
The estimated water solubility of the test substance Sodium phenylacetate at 25 deg C was 1000000 mg/l
Other supporting data from other reliable handbooks, also suggested the chemical Sodium phenylacetate was soluble in water.
Results based on above data and estimated values confirmed that the chemical Sodium phenylacetate was very soluble-soluble in water.
Surface tension
Based on the data from ACD labs, surface tension for chemical Sodium phenylacetate was predicted to be 46.7 ± 3.0 dyne/cm
Flash point
Based on the Calculation done using scientifically verified and validated formulas / equations ,the flash point of chemical Sodium phenylacetate was estimated to be 117.163 degree C.
Auto flammability
Sodium phenylacetate did not catch fire on being exposed to air at room temperature of 27°C and pressure of 966 hPa. This indicates that Sodium phenylacetate is not auto-flammable.
Flammability
Sodium phenylacetate does not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that Sodium phenylacetate is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus Sodium phenylacetate was considered non-flammable for chemical safety assessmen
Explosiveness
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.
Oxidising properties
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidizing properties and hence the classification procedure does not need to be applied.
pH
Based on available data from reliable resources like authoritative databases and handbooks, the pH of 50 % aqueous solution Sodium phenylacetate was observed to be 7.0-8.5.
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