Chemical Properties of Benzenemethanethiol (CAS 100-53-8)

Benzenemethanethiol

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InChI
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChI Key
UENWRTRMUIOCKN-UHFFFAOYSA-N
Formula
C7H8S
SMILES
SCc1ccccc1
Molecular Weight1
124.20
CAS
100-53-8
Other Names
  • (Mercaptomethyl)benzene
  • Benzyl mercaptan
  • Benzylhydrosulfide
  • Benzylthiol
  • Methanethiol, phenyl-
  • NSC 41897
  • Phenylmethanethiol
  • Phenylmethyl mercaptan
  • Thiobenzyl alcohol
  • USAF ex-1509
  • toluene-«alpha»-thiol
  • «alpha»-Mercaptotoluene
  • «alpha»-Toluenethiol
  • «alpha»-Toluolthiol
  • «alpha»-Tolyl mercaptan
Sources

Physical Properties

Property Value Unit Source
Δcliquid -4536.40 ± 1.00 kJ/mol NIST
Δcliquid -4544.10 ± 2.00 kJ/mol NIST
Δf 149.86 kJ/mol Joback Calculated Property
Δfgas 93.10 ± 1.10 kJ/mol NIST
Δfgas 87.70 ± 2.00 kJ/mol NIST
Δfliquid 36.50 ± 1.10 kJ/mol NIST
Δfliquid 43.90 ± 2.10 kJ/mol NIST
Δfus 11.97 kJ/mol Joback Calculated Property
Δvap [43.80; 56.60] kJ/mol Show Hide
Δvap 56.60 ± 0.20 kJ/mol NIST
Δvap 56.60 kJ/mol NIST
Δvap 56.60 ± 0.10 kJ/mol NIST
Δvap 51.00 ± 2.00 kJ/mol NIST
Δvap 43.80 kJ/mol NIST
IE 8.50 eV NIST
IE 8.85 eV NIST
logPoct/wat 2.12 Crippen Calculated Property
Pc 4474.22 kPa Joback Calculated Property
Tboil [467.00; 468.00] K Show Hide
Tboil 467.70 K NIST
Tboil 468.00 K NIST
Tboil 467.15 ± 2.00 K NIST
Tboil 467.00 ± 3.00 K NIST
Tboil 468.00 ± 3.00 K NIST
Tc 688.15 K Joback Calculated Property
Tfus 231.53 K Joback Calculated Property
Vc 0.37 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 181.23 J/mol×K 449.1 Joback Calculated Property
ΔvapH 47.50 kJ/mol 415.0 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 1
-CH2- 1
=CH- (ring) 5
-SH 1

Similar Compounds

P-xylene-alpha-thiol. 1,4-Benzenedimethanethiol. Benzyl methyl sulfide. M-xylene-.alpha.,.alpha.'-dithiol. Thiocyanic acid benzyl ester. Benzene, [(ethylthio)methyl]-. Benzyl methyl disulfide. Benzene, 1,1'-[thiobis(methylene)]bis-. Benzene, 1,4-bis(methylthiomethyl)-. 4-Chlorobenzyl mercaptan. 4-Fluorobenzyl mercaptan. Benzenecarbothioic acid. Noname. 1-Phenylethanethiol. isopropyl benzyl sulfide.

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