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

Benzene, (methylthio)-

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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
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Physical Properties

Property Value Unit Source
PAff 872.60 kJ/mol NIST
BasG 843.70 kJ/mol NIST
Δcliquid [-4547.80; -4543.20] kJ/mol Show Hide
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; 98.00] kJ/mol Show Hide
Δfgas 97.28 ± 0.84 kJ/mol NIST
Δfgas 98.00 ± 3.00 kJ/mol NIST
Δfliquid [43.30; 48.00] kJ/mol Show Hide
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 40.27 kJ/mol Joback Calculated Property
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
log10WS [-2.39; -2.39]   Show Hide
log10WS -2.39 Aq. Sol...
log10WS -2.39 Estimat...
logPoct/wat 2.409 Crippen Calculated Property
McVol 102.080 ml/mol McGowan Calculated Property
Pc 4050.00 kPa Critica...
Inp [1061.00; 1106.00]   Show Hide
Inp 1106.00 NIST
Inp 1106.00 NIST
Inp 1061.00 NIST
Inp 1068.00 NIST
I 1574.00 NIST
liquid 252.50 J/mol×K NIST
Tboil [459.00; 467.00] K Show Hide
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/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [182.64; 243.48] J/mol×K [455.02; 693.79] Show Hide
Cp,gas 182.64 J/mol×K 455.02 Joback Calculated Property
Cp,gas 194.62 J/mol×K 494.82 Joback Calculated Property
Cp,gas 205.83 J/mol×K 534.61 Joback Calculated Property
Cp,gas 216.30 J/mol×K 574.41 Joback Calculated Property
Cp,gas 226.04 J/mol×K 614.20 Joback Calculated Property
Cp,gas 235.09 J/mol×K 654.00 Joback Calculated Property
Cp,gas 243.48 J/mol×K 693.79 Joback Calculated Property
Cp,liquid 206.02 J/mol×K 298.15 NIST
ΔfusH [14.84; 14.85] kJ/mol [256.40; 256.44] Show Hide
ΔfusH 14.85 kJ/mol 256.40 NIST
ΔfusH 14.85 kJ/mol 256.40 NIST
ΔfusH 14.84 kJ/mol 256.44 NIST
ΔvapH 47.50 kJ/mol 432.00 NIST
ΔfusS 57.85 J/mol×K 256.44 NIST

Correlations

Property Value Unit Temperature (K) Source
Pvap [1.33; 202.65] kPa [344.54; 489.78] The Yaw... Show Hide
Equationln(Pvp) = A + B/(T + C)
Coefficient A1.47793e+01
Coefficient B-3.96663e+03
Coefficient C-7.08200e+01
Temperature range, min.344.54
Temperature range, max.489.78
Pvap 1.33 kPa 344.54 Calculated Property
Pvap 2.99 kPa 360.68 Calculated Property
Pvap 6.15 kPa 376.82 Calculated Property
Pvap 11.77 kPa 392.95 Calculated Property
Pvap 21.18 kPa 409.09 Calculated Property
Pvap 36.13 kPa 425.23 Calculated Property
Pvap 58.82 kPa 441.37 Calculated Property
Pvap 91.95 kPa 457.50 Calculated Property
Pvap 138.68 kPa 473.64 Calculated Property
Pvap 202.65 kPa 489.78 Calculated Property

Similar Compounds

1,3-Benzenedithiol, S,S'-dimethyl-. 1,4-Benzenedithiol, S,S'-dimethyl-. 4-(Methylthio)thiophenol. Bis(phenylthio)methane. Benzene, (methylsulfinyl)-. 4-Iodothioanisole. Benzene, 1-bromo-4-(methylthio)-. Benzene, (ethylthio)-. Thiocyanic acid, phenyl ester. Phenyl propargyl sulfide. Benzene, (ethenylthio)-. 3-Chlorothioanisole. Phenyl trifluoromethyl sulfide. (Phenylthio)acetyl chloride. Benzene, 1-bromo-2-(methylthio)-.

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

Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.