Chemical Properties of Di-tert-butyl sulfide (CAS 107-47-1)

Di-tert-butyl sulfide

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InChI
InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3
InChI Key
LNMBCRKRCIMQLW-UHFFFAOYSA-N
Formula
C8H18S
SMILES
CC(C)(C)SC(C)(C)C
Molecular Weight1
146.29
CAS
107-47-1
Other Names
  • (tert-C4H9)2S
  • 2,2'-Thiobis(2-methyl-propane)
  • 2,2,4,4-Tetramethyl-3-thiapentane
  • 2-(tert-Butylsulfanyl)-2-methylpropane
  • Di-tert-butyl sulphide
  • NSC 4549
  • Propane, 2,2'-thiobis[2-methyl-
  • t-Butyl sulfide
  • tert-Butyl sulfide
Sources

Physical Properties

Property Value Unit Source
PAff 893.80 kJ/mol NIST
BasG 864.00 kJ/mol NIST
Δcliquid -6090.36 ± 0.92 kJ/mol NIST
Δcliquid -6090.15 ± 0.75 kJ/mol NIST
Δf 55.28 kJ/mol Joback Calculated Property
Δfgas -188.50 ± 1.10 kJ/mol NIST
Δfgas -187.00 ± 2.70 kJ/mol NIST
Δfliquid -232.30 ± 1.10 kJ/mol NIST
Δfliquid -232.70 ± 0.96 kJ/mol NIST
Δfus 5.78 kJ/mol Joback Calculated Property
Δvap [43.79; 45.70] kJ/mol Show Hide
Δvap 43.79 kJ/mol NIST
Δvap 43.80 ± 0.20 kJ/mol NIST
Δvap 43.80 kJ/mol NIST
Δvap 45.61 ± 0.92 kJ/mol NIST
Δvap 45.70 kJ/mol NIST
IE [8.07; 8.20] eV Show Hide
IE 8.20 ± 0.10 eV NIST
IE 8.07 eV NIST
IE 8.18 ± 0.05 eV NIST
IE 8.07 eV NIST
logPoct/wat 3.32 Crippen Calculated Property
Pc 2681.86 kPa Joback Calculated Property
Tboil 422.20 K NIST
Tboil 422.20 K NIST
Tc 656.01 K Joback Calculated Property
Tfus 219.16 K Joback Calculated Property
Vc 0.52 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 291.66 J/mol×K 444.76 Joback Calculated Property
ΔvapH 33.26 kJ/mol 422.2 NIST

Molecular Descriptors

Joback and Reid Groups
-S- 1
-CH3 6
>C< 2

Similar Compounds

Propane, 2-methyl-2-[(1-methylethyl)thio]-. Propane, 2-(ethylthio)-2-methyl-. Propane, 2-methyl-2-(methylthio)-. Diisopropyl sulfide. t-Butyl n-propyl sulfide. 4,4-Dimethyl-3-thia-1-pentanethiol. sec-Butyl t-butyl sulfide. Propane, 2-(ethylthio)-. 5,5-dimethyl-4-thia-1-hexyne. 3-((1,1-Dimethylethyl)-thio)-1-propene. Sulfide, t-butyl-2-chloroethyl. 2,5,5-trimethyl-4-thiahexane. 2,4,4-trimethyl-3-thiahexane. Butyl tert-butyl sulfide. 2,2,4,4-tetramethyl-3-thiahexane.

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