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Nicotinyl alcohol
100-55-0 | DTXSID6023367

Searched by CAS-RN: Found 1 result for '100-55-0'.

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Intrinsic Properties

Molecular Formula: C6H7NO

Average Mass: 109.128 g/mol

Monoisotopic Mass: 109.052764 g/mol

Structural Identifiers

IUPAC Name: (Pyridin-3-yl)methanol

SMILES: OCC1=CC=CN=C1

InChI String: InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

InChIKey: MVQVNTPHUGQQHK-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/DTXSID6023367 (accessed May 21, 2018), Nicotinyl alcohol

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-0.0200 (1)

-0.121 (5)

-

-0.0388

-0.0200

-0.458 to 6.77e-03

-

Water Solubility

9.16 (1)

2.56 (3)

-

8.85e-01

9.16

3.32e-01 to 6.47

mol/L

Density

-

1.11 (2)

-

1.11

-

1.09 to 1.13

g/cm^3

Flash Point

-

96.9 (2)

-

96.9

-

96.3 to 97.5

°C

Melting Point

-6.86 (7)

25.3 (4)

-7.00

23.8

-7.00 to -6.50

8.02 to 45.4

°C

Boiling Point

208 (4)

235 (5)

207

219

154 to 266

207 to 270

°C

Surface Tension

-

43.9 (2)

-

43.9

-

39.0 to 48.8

dyn/cm

Thermal Conductivity

-

161 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.83e-02 (4)

-

1.26e-02

-

4.42e-03 to 1.24e-01

mmHg

Viscosity

-

4.21 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.04 (1)

- - - - -

Henry's Law

-

2.52e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

30.8 (1)

- - - -

cm^3

Molar Volume

-

96.5 (1)

- - - -

cm^3

Polarizability

-

12.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

-0.0200 (1)

-

-0.0200

Predicted

-0.121 (5)

-0.0388

-0.458 to 6.77e-03

Experimental

Source

Result

PhysPropNCCT

-0.0200

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.110

Not Available

Not Available

NICEATM

-0.0388

Not Available

Available

ACD/Labs Consensus

-0.00400

Not Available

Not Available

ACD/Labs

-0.458

Not Available

Not Available

OPERA

6.77e-03

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

9.16 (1)

-

9.16

Predicted

2.56 (3)

8.85e-01

3.32e-01 to 6.47

Experimental

Source

Result

PhysPropNCCT

9.16 mol/L

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.32e-01 mol/L

Not Available

Available

OPERA

6.47 mol/L

OPERA Model Report

Available

TEST

8.85e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.11 (2)

1.11

1.09 to 1.13

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.13 g/cm^3

Not Available

Not Available

TEST

1.09 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

96.9 (2)

96.9

96.3 to 97.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

97.5 °C

Not Available

Not Available

TEST

96.3 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-6.86 (7)

-7.00

-7.00 to -6.50

Predicted

25.3 (4)

23.8

8.02 to 45.4

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

-6.50 °C

Jean-Claude Bradley Open Melting Point Dataset

-7.00 °C

SynQuest

-7.00 °C

SynQuest

-7.00 °C

Alfa Aesar

-7.00 °C

Alfa Aesar

-7.00 °C

PhysPropNCCT

-6.50 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

27.4 °C

Not Available

Not Available

NICEATM

20.3 °C

Not Available

Available

TEST

8.02 °C

TEST Report

Not Available

OPERA

45.4 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

208 (4)

207

154 to 266

Predicted

235 (5)

219

207 to 270

Experimental

Source

Result

Alfa Aesar

154 °C

Alfa Aesar

154 °C

SynQuest

259 °C

PhysPropNCCT

266 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

215 °C

Not Available

Not Available

NICEATM

207 °C

Not Available

Available

ACD/Labs

266 °C

Not Available

Not Available

TEST

219 °C

TEST Report

Not Available

OPERA

270 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

43.9 (2)

43.9

39.0 to 48.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.8 dyn/cm

Not Available

Not Available

TEST

39.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

161 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

161 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.83e-02 (4)

1.26e-02

4.42e-03 to 1.24e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.54e-02 mmHg

Not Available

Available

ACD/Labs

4.42e-03 mmHg

Not Available

Not Available

TEST

1.24e-01 mmHg

TEST Report

Not Available

OPERA

9.81e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

4.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

4.21 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.04

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.52e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.52e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

30.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

96.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

96.5 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

12.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

12.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

26.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.97e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.66e-01 (1)

- - - -

days

Bioconcentration Factor

-

15.6 (3)

-

4.85

-

3.22 to 38.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

26.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

26.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.97e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.97e-11 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

1.66e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.66e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

15.6 (3)

4.85

3.22 to 38.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

38.7

Not Available

Available

TEST

3.22

TEST Report

Not Available

OPERA

4.85

OPERA Model Report

Available

Found 28 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Nicotinyl alcohol
(Pyridin-3-yl)methanol
3-Pyridinemethanol
100-55-0 Active CAS-RN
5-21-02-00172 Beilstein Registry Number
3-Pyridinemethanol
3-(Hydroxymethyl)pyridine
3-Hydroxymethylpyridine
3-piridilmetanol
3-Pyridinylmethanol
3-Pyridyl carbinal
3-Pyridylcarbinol
3-Pyridylmethanol
5-(Hydroxymethyl)pyridine
Nicotinic alcohol
NSC 526046
PYRIDINE, 3-HYDROXYMETHYL-
Pyridine-3-carbinol
Roniacol
β-Picolyl alcohol
β-Pyridinecarbinol
β-Pyridylcarbinol
BRN 0107851
EINECS 202-864-6
beta-Picolyl alcohol
3-Picolyl alcohol
beta-Pyridinecarbinol
UNII-9TF312056Y FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

6160th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.39e-07

8.51e-06

Ages 12-19

9.62e-08

6.15e-06

Ages 20-65

7.52e-08

5.47e-06

Ages 65+

6.40e-08

4.15e-06

BMI > 30

6.87e-08

5.35e-06

BMI < 30

7.80e-08

6.18e-06

Repro. Age Females

7.06e-08

5.96e-06

Females

7.74e-08

6.38e-06

Males

7.26e-08

4.95e-06

Total

8.71e-08

6.78e-06

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