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Ascorbic acid
62624-30-0 | DTXSID7048112

Searched by Approved Name: Found 1 result for 'Ascorbic acid'.

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Intrinsic Properties

Molecular Formula: C6H8O6

Average Mass: 176.124 g/mol

Monoisotopic Mass: 176.032088 g/mol

Structural Identifiers

IUPAC Name: (5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)

SMILES: [H][C@]1(OC(=O)C(O)=C1O)[C@H](O)CO

InChI String: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m1/s1

InChIKey: CIWBSHSKHKDKBQ-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID7048112 (accessed April 26, 2018), Ascorbic acid

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

tautomers

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-2.24 (1)

- - - - -

Water Solubility

-

1.12 (1)

- - - -

mol/L

Melting Point

169 (1)

145 (1)

- - - -

°C

Boiling Point

-

274 (1)

- - - -

°C

Vapor Pressure

-

1.26e-07 (1)

- - - -

mmHg

LogKoa: Octanol-Air

-

8.12 (1)

- - - - -

Henry's Law

-

5.71e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-2.24 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

-2.24

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.12 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental

169 (1)

-

-
Predicted

145 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

169 °C

Predicted

Source

Result

Calculation Details

QMRF

OPERA

145 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

274 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

274 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.26e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.26e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.12

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.71e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.71e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

152 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.15e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.05e-02 (1)

- - - -

days

Bioconcentration Factor

-

2.06 (1)

- - - - -

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

152 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

152 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.15e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.15e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.05e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.05e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.06

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ascorbic acid
(5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)
62624-30-0 Active CAS-RN
DL-Ascorbic acid
(5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)
EINECS 263-644-3
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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