Chemical Properties of Benzene, (methylthio)- (CAS 100-68-5)

Benzene, (methylthio)-

Download as PDF file Download as Excel file Download as 2D mole file Predict properties

InChI
InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChI Key
HNKJADCVZUBCPG-UHFFFAOYSA-N
Formula
C7H8S
SMILES
CSc1ccccc1
Molecular Weight1
124.20
CAS
100-68-5
Other Names
  • (1-Thiaethyl)benzene
  • (Methylthio)benzene
  • 1-Phenyl-1-thiaethane
  • Anisole, thio-
  • Methyl phenyl sulfide
  • Methyl phenyl sulphide
  • NSC 57916
  • Phenyl methyl sulfide
  • Phenylthiomethane
  • Sulfide, methyl phenyl
  • Thioanisol
  • Thioanisole
Sources

Physical Properties

Property Value Unit Source
PAff 872.60 kJ/mol NIST
BasG 843.70 kJ/mol NIST
Δcliquid -4543.20 ± 3.60 kJ/mol NIST
Δcliquid -4547.80 ± 2.00 kJ/mol NIST
Δf 153.59 kJ/mol Joback Calculated Property
Δfgas 97.28 ± 0.84 kJ/mol NIST
Δfgas 98.00 ± 3.00 kJ/mol NIST
Δfliquid 43.30 ± 0.71 kJ/mol NIST
Δfliquid 48.00 ± 2.00 kJ/mol NIST
Δfus 12.06 kJ/mol Joback Calculated Property
Δvap [50.00; 54.30] kJ/mol Show Hide
Δvap 54.30 ± 0.20 kJ/mol NIST
Δvap 54.00 kJ/mol NIST
Δvap 54.30 ± 0.10 kJ/mol NIST
Δvap 50.60 ± 2.10 kJ/mol NIST
Δvap 51.00 ± 2.00 kJ/mol NIST
Δvap 50.00 kJ/mol NIST
IE [7.90; 8.90] eV Show Hide
IE 7.94 ± 0.02 eV NIST
IE 7.93 eV NIST
IE 7.96 ± 0.01 eV NIST
IE 8.08 eV NIST
IE 7.92 ± 0.02 eV NIST
IE 7.90 ± 0.15 eV NIST
IE Outlier 8.90 eV NIST
IE 8.07 eV NIST
IE 8.04 eV NIST
IE 8.02 eV NIST
IE 8.60 eV NIST
IE 8.07 eV NIST
IE 8.07 eV NIST
logPoct/wat 2.409 Crippen Calculated Property
Pc 4205.63 kPa Joback Calculated Property
liquid 252.50 J/mol×K NIST
Tboil 461.20 K NIST
Tboil 459.00 ± 4.00 K NIST
Tboil 467.00 ± 3.00 K NIST
Tc 693.79 K Joback Calculated Property
Tfus 229.47 K Joback Calculated Property
Ttriple 256.44 ± 0.01 K NIST
Vc 0.373 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 182.64 J/mol×K 455.02 Joback Calculated Property
Cp,liquid 206.02 J/mol×K 298.15 NIST
ΔfusH 14.85 kJ/mol 256.4 NIST
ΔfusH 14.85 kJ/mol 256.4 NIST
ΔfusH 14.84 kJ/mol 256.44 NIST
ΔvapH 47.50 kJ/mol 432.0 NIST
ΔfusS 57.85 J/mol×K 256.44 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 1
-S- 1
-CH3 1
=CH- (ring) 5

Similar Compounds

4-(Methylthio)thiophenol. 1,4-Benzenedithiol, s,s'-dimethyl-. Benzene, (ethylthio)-. Benzene, (ethenylthio)-. Thiocyanic acid, phenyl ester. 1,3-Benzenedithiol, s,s'-dimethyl-. Sulfide, isopropyl phenyl. 2-(Phenylthio)ethanol. Benzene, (propylthio)-. Allylphenyl sulfide. Phenyl propargyl sulfide. (E) Phenyl-1-propenylsulfide. Bis(phenylthio)methane. Benzene, 1-bromo-4-(methylthio)-. 4-Methylmercaptoaniline.

Find more compounds similar to Benzene, (methylthio)-.

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.