Success!

Failed to copy.

4,4'-Dithiobis(salicylic) acid
94231-96-6 | DTXSID10241144

Searched by CAS-RN: Found 1 result for '94231-96-6'.

Image not found
Intrinsic Properties

Molecular Formula: C14H10O6S2

Average Mass: 338.35 g/mol

Monoisotopic Mass: 337.991880 g/mol

Structural Identifiers

IUPAC Name: 4,4'-Disulfanediylbis(2-hydroxybenzoic acid)

SMILES: OC(=O)C1=C(O)C=C(SSC2=CC(O)=C(C=C2)C(O)=O)C=C1

InChI String: InChI=1S/C14H10O6S2/c15-11-5-7(1-3-9(11)13(17)18)21-22-8-2-4-10(14(19)20)12(16)6-8/h1-6,15-16H,(H,17,18)(H,19,20)

InChIKey: RYKHFZFTJQLJOZ-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID10241144 (accessed July 19, 2018), 4,4'-Dithiobis(salicylic) 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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

4.19 (5)

-

4.81

-

2.78 to 4.89

-

Water Solubility

-

7.88e-04 (4)

-

5.90e-04

-

6.38e-06 to 1.97e-03

mol/L

Density

-

1.72 (2)

-

1.72

-

1.69 to 1.75

g/cm^3

Flash Point

-

322 (2)

-

322

-

311 to 333

°C

Melting Point

-

256 (4)

-

253

-

246 to 273

°C

Boiling Point

-

474 (5)

-

497

-

353 to 590

°C

Surface Tension

-

116 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.29e-10 (4)

-

1.19e-10

-

9.33e-15 to 2.79e-10

mmHg

LogKoa: Octanol-Air

-

9.41 (1)

- - - - -

Henry's Law

-

1.18e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.81 (1)

- - - - -

Molar Refractivity

-

83.1 (1)

- - - -

cm^3

Molar Volume

-

193 (1)

- - - -

cm^3

Polarizability

-

32.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.19 (5)

4.81

2.78 to 4.89

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.81

Not Available

Not Available

NICEATM

3.58

Not Available

Available

ACD/Labs Consensus

4.89

Not Available

Not Available

ACD/Labs

4.87

Not Available

Not Available

OPERA

2.78

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.88e-04 (4)

5.90e-04

6.38e-06 to 1.97e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.38e-06 mol/L

Not Available

Not Available

NICEATM

1.97e-03 mol/L

Not Available

Available

OPERA

9.95e-04 mol/L

OPERA Model Report

Available

TEST

1.85e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.72 (2)

1.72

1.69 to 1.75

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.75 g/cm^3

Not Available

Not Available

TEST

1.69 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

322 (2)

322

311 to 333

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

311 °C

Not Available

Not Available

TEST

333 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

256 (4)

253

246 to 273

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

246 °C

Not Available

Not Available

NICEATM

246 °C

Not Available

Available

OPERA

260 °C

OPERA Model Report

Available

TEST

273 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

474 (5)

497

353 to 590

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

572 °C

Not Available

Not Available

NICEATM

359 °C

Not Available

Available

ACD/Labs

590 °C

Not Available

Not Available

OPERA

353 °C

OPERA Model Report

Available

TEST

497 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

116 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

116 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.29e-10 (4)

1.19e-10

9.33e-15 to 2.79e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.79e-10 mmHg

Not Available

Available

ACD/Labs

9.33e-15 mmHg

Not Available

Not Available

OPERA

1.92e-10 mmHg

OPERA Model Report

Available

TEST

4.57e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.41

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.18e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.18e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.81

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

83.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

83.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

193 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

193 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

32.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1410 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

9.25e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

95.9 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.47e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.92 (3)

-

2.88

-

3.10e-01 to 5.58

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1410 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1410 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

9.25e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.25e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

95.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

95.9 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.47e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.47e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.92 (3)

2.88

3.10e-01 to 5.58

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.88

Not Available

Available

OPERA

5.58

OPERA Model Report

Available

TEST

3.10e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4,4'-Dithiobis(salicylic) acid
4,4'-Disulfanediylbis(2-hydroxybenzoic acid)
Benzoic acid, 4,4'-dithiobis[2-hydroxy-
94231-96-6 Active CAS-RN
EINECS 303-919-8
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound