CAS 111-88-6 1-Octanethiol - Materials / Alfa Chemistry

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1-Octanethiol

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Catalog Number

ACM111886

Product Name

1-Octanethiol

Structure

CAS

111-88-6

Category

Self-Assembly Materials

Description

1-octanethiol appears as a clear colorless liquid. Flash point 115°F. Insoluble in water and less dense than water. Used to make other chemicals.;Liquid;COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.;Water-white liquid with a mild odor.

IUPAC Name

octane-1-thiol

Molecular Weight

146.3g/mol

Molecular Formula

C8H18S;CH2SH(CH2)6CH3;C8H18S

Canonical SMILES

CCCCCCCCS

InChI

InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

InChI Key

KZCOBXFFBQJQHH-UHFFFAOYSA-N

Boiling Point

390 °F at 760 mm Hg (NIOSH, 2016);199.1 °C;199.1 °C at 760 mm Hg;199 °C;390°F

Melting Point

-57 °F (NIOSH, 2016);-49.2 °C;-49.2 °C;-49 °C;-57°F

Flash Point

115 °F (NIOSH, 2016);156 °F (69 °C) (Open cup);69 °C o.c.;(oc) 115°F

Density

0.84 (NIOSH, 2016);0.8433 at 20 °C/4 °C;Relative density (water = 1): 0.84;0.84

Solubility

Insoluble (NIOSH, 2016);Soluble in ethanol; slightly soluble in carbon tetrachloride;Insoluble in water;Solubility in water: none;Insoluble

Color/Form

Water-white liquid

Complexity

43.8

Covalently-Bonded Unit Count

EC Number

203-918-1

Exact Mass

146.112922g/mol

Formal Charge

Heavy Atom Count

ICSC Number

1493

Log P

log Kow = 4.2 (est);4.21 (estimated)

MeSH Entry Terms

1-octanethiol;n-octanethiol;n-octanethiolate;octane-1-thiol

Monoisotopic Mass

146.112922g/mol

NSC Number

41903

Odor

Mild odor

Other Experimental

Gibbs Heat of Formation = 44.6 kJ/mol;5.98 mg/cu m = 1 ppm;Liquid molar volume = 0.174195 cu m/kmol; IG Heat of Formation = -1.7010X10+8 J/kmol; Heat Fusion at Melting Point = 2.4000X10+7 J/kmol;BP = 86 °C at 15 mm Hg;Henry's Law constant = 2.3X10-2 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 5.0X10-11 cu cm/molec-sec at 25 °C (est)

Refractive Index

Index of refraction: 1.4540 at 20 °C/D

Rotatable Bond Count

UNII

42GO2PA46L

UN Number

1228;1228;1228

Vapor Density

5.0 (Air= 1);Relative vapor density (air = 1): 5.0

Vapor Pressure

3 mm Hg at 212 °F (NIOSH, 2016);0.42 mmHg;0.4245 mm Hg at 25 °C /Extrapolated/;Vapor pressure, kPa at 25 °C: 0.06;(212°F): 3 mmHg

XLogP3