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

NAVIGATION

1-Octanethiol

PRICE INQUIRY

Catalog Number

ACM111886

CAS Number

111-88-6

Product Name

1-Octanethiol

Structure

Category

Self-Assembly Materials; Solubility Enhancing Reagents; Self Assembly and Contact Printing 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

Application

1-Octanethiol, a colorless liquid, serves multiple purposes in advanced technological applications. As a sulfur precursor, it plays a crucial role in forming the shell of CdSe/CdS quantum dots, which are vital in nanotechnology. Its ability to form ligands enhances the power efficiency of hetero-junction nanorod sensitized solar cells by improving electron extraction at the nanorod and TiO2 interface. Furthermore, 1-Octanethiol is instrumental in stabilizing coatings on copper nanoparticles, aiding in the dispersion of these colloidal particles across various sample solutions. It also contributes to better charge injection in electronic devices by forming a monolayer on gold source-drain electrode surfaces, benefiting bottom-contact thin-film transistors.

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