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Physical & Chemical properties

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.