Chemical Properties of Benzenecarbothioamide (CAS 2227-79-4)

Benzenecarbothioamide

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InChI
InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChI Key
QIOZLISABUUKJY-UHFFFAOYSA-N
Formula
C7H7NS
SMILES
NC(=S)c1ccccc1
Molecular Weight1
137.20
CAS
2227-79-4
Other Names
  • Benzamide, thio-
  • Benzothiamide
  • Benzothioamide
  • Phenylthioamide
  • Thiobenzamide
  • Tiobenzamide
Sources

Physical Properties

Property Value Unit Source
Δcsolid -4401.40 ± 1.10 kJ/mol NIST
Δcsolid -4390.78 ± 0.99 kJ/mol NIST
Δf 303.98 kJ/mol Joback Calculated Property
Δfgas 147.80 ± 2.70 kJ/mol NIST
Δfgas 131.00 ± 1.30 kJ/mol NIST
Δfsolid 44.40 ± 1.50 kJ/mol NIST
Δfsolid 33.80 ± 1.10 kJ/mol NIST
Δfus 17.73 kJ/mol Joback Calculated Property
Δsub 103.40 ± 2.20 kJ/mol NIST
Δsub 97.20 ± 0.60 kJ/mol NIST
Δsub 97.20 ± 0.60 kJ/mol NIST
Δvap 50.82 kJ/mol Joback Calculated Property
IE 8.80 eV NIST
logPoct/wat 1.32 Crippen Calculated Property
Pc 5029.93 kPa Joback Calculated Property
Tboil 528.81 K Joback Calculated Property
Tc 785.82 K Joback Calculated Property
Tfus 312.60 K Joback Calculated Property
Vc 0.38 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 214.99 J/mol×K 528.81 Joback Calculated Property
Cp,solid 152.80 J/mol×K 298.0 NIST
ΔsubH 103.40 ± 2.20 kJ/mol 289.0 NIST
ΔsubH 97.20 kJ/mol 298.15 NIST
ΔsubS 326.00 J/mol×K 298.15 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 1
-S- 1
=CH- (ring) 5
=C< 1
-NH2 1

Similar Compounds

4-Chlorothiobenzamide. N,N-(Dimethyl)thiobenzamide. Phenylmethylammonium chloride. Benzylamine. 4-(Trifluoromethyl)thiobenzamide. Benzylhydrazine. Benzenemethanamine, 4-methyl-. 2-Chlorothiobenzamide. p-Xylylenediamine. Benzenemethanamine, N-methyl-. N,N-Diethylthiobenzamide. Benzene, (isocyanomethyl)-. Benzene, (azidomethyl)-. Benzyl isocyanate. Benzenemethanamine, 3-methyl-.

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