Chemical Properties of 2-Propanethiol, 2-methyl- (CAS 75-66-1)

2-Propanethiol, 2-methyl-

InChI
InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3
InChI Key
WMXCDAVJEZZYLT-UHFFFAOYSA-N
Formula
C4H10S
SMILES
CC(C)(C)S
Molecular Weight1
90.19
CAS
75-66-1
Other Names
  • 1,1-Dimethylethanethiol
  • 2-Isobutanethiol
  • 2-Methyl-2-propylthiol
  • 2-methyl-2-propanethiol
  • 2-methylpropane-2-thiol
  • t-Butyl mercaptan
  • tert-Butyl hydrosulfide
  • tert-Butylmercaptan
  • tert-Butylthiol
  • tert-C4H9SH
  • tert-butanethiol
  • tert-butyl mercaptan
  • tertiary-Butyl mercaptan
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Physical Properties

Property Value Unit Source
ω 0.1914 ChemSep v8.3 pure component data Compiled value
PAff 816.40 kJ/mol NIST
BasG 785.10 kJ/mol NIST
ΔcH°liquid -3465.00 ± 0.71 kJ/mol NIST
μ 1.59 debye ChemSep v8.3 pure component data Compiled value
ΔfG° 1.01 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfH°gas [-109.60; -108.70] kJ/mol Show Hide
ΔfH°gas -109.60 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfH°gas -108.70 ± 0.88 kJ/mol NIST
ΔfH°liquid -140.50 ± 0.88 kJ/mol NIST
ΔfusH° 2.74 kJ/mol Joback Calculated Property
ΔvapH° [30.80; 31.80] kJ/mol Show Hide
ΔvapH° 30.93 kJ/mol NIST
ΔvapH° 30.80 kJ/mol NIST
ΔvapH° 30.90 ± 0.08 kJ/mol NIST
ΔvapH° 31.80 kJ/mol NIST
ΔvapH° 30.90 ± 0.08 kJ/mol NIST
IE 9.03 eV NIST
logPoct/wat 1.715 Crippen Calculated Property
McVol 83.570 ml/mol McGowan Calculated Property
Pc 4060.00 kPa ChemSep v8.3 pure component data Compiled value
Ptriple 7.91 kPa ChemSep v8.3 pure component data Compiled value
Inp [574.00; 617.00]   Show Hide
Inp 584.00 NIST
Inp 605.50 NIST
Inp Outlier 617.00 NIST
Inp 599.20 NIST
Inp 602.50 NIST
Inp 602.00 NIST
Inp 586.00 NIST
Inp Outlier 574.00 NIST
Inp 577.00 NIST
Inp 603.00 NIST
Inp 602.00 NIST
Inp 606.00 NIST
Inp 599.00 NIST
Inp 602.00 NIST
Inp 584.00 NIST
Inp 594.00 NIST
Inp 600.00 NIST
Inp 595.00 NIST
Inp 587.00 NIST
Inp 589.00 NIST
Inp 602.00 NIST
Ip [779.00; 779.00]   Show Hide
Ip 779.00 NIST
Ip 779.00 NIST
S°liquid 246.44 J/mol×K NIST
Tboil [334.50; 339.00] K Show Hide
Tboil 337.37 K ChemSep v8.3 pure component data Compiled value
Tboil 334.75 K KDB
Tboil 337.40 K NIST
Tboil 337.00 K NIST
Tboil 337.40 K NIST
Tboil 339.00 ± 2.00 K NIST
Tboil 336.00 ± 3.00 K NIST
Tboil 334.50 ± 0.35 K NIST
Tboil 337.90 ± 0.60 K NIST
Tboil 337.00 ± 2.00 K NIST
Tc [530.00; 530.10] K Show Hide
Tc 530.00 K ChemSep v8.3 pure component data Compiled value
Tc 530.10 K NIST
Tfus [273.97; 274.41] K Show Hide
Tfus 274.26 K ChemSep v8.3 pure component data Compiled value
Tfus 274.41 K KDB
Tfus 273.97 ± 0.20 K NIST
Ttriple [274.42; 274.42] K Show Hide
Ttriple 274.42 K ChemSep v8.3 pure component data Compiled value
Ttriple 274.42 ± 0.02 K NIST
Ttriple 274.42 ± 0.02 K NIST
UQi 3.91 ChemSep v8.3 pure component data Compiled value
URi 4.35 ChemSep v8.3 pure component data Compiled value
Vc 0.307 m3/kmol ChemSep v8.3 pure component data Compiled value
Zc 0.2830000 ChemSep v8.3 pure component data Compiled value
Zra 0.28 ChemSep v8.3 pure component data Compiled value

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,liquid 175.06 J/mol×K 298.15 NIST
ΔfusH [0.65; 4.07] kJ/mol [151.60; 274.40] Show Hide
ΔfusH 4.07 kJ/mol 151.60 NIST
ΔfusH 0.65 kJ/mol 157.00 NIST
ΔfusH 0.97 kJ/mol 199.40 NIST
ΔfusH 2.48 kJ/mol 274.40 NIST
ΔfusH 2.48 kJ/mol 274.40 NIST
ΔvapH [28.45; 30.90] kJ/mol [284.00; 337.40] Show Hide
ΔvapH 30.10 kJ/mol 284.00 NIST
ΔvapH 30.90 kJ/mol 333.00 NIST
ΔvapH 30.90 kJ/mol 333.00 NIST
ΔvapH 28.45 kJ/mol 337.40 NIST
n0 [1.42000; 1.42000]   [293.10; 298.15] Show Hide
n0 1.42000 293.10 Isothermal Binary Vapor-Liquid Equilibrium for 2-Methylpropane and n-Butane with 1,2-Ethanedithiol and 2-Methyl-2-propanethiol
n0 1.42000 298.15 Vapor Liquid Equilibrium for Methoxymethane + Thiophene, + Diethylsulfide, + 2-Methyl-2-propanethiol and 1-Hexene, + 1-Propanethiol
ΔfusS [4.13; 26.83] J/mol×K [151.60; 274.40] Show Hide
ΔfusS 26.83 J/mol×K 151.60 NIST
ΔfusS 4.13 J/mol×K 157.00 NIST
ΔfusS 4.87 J/mol×K 199.40 NIST
ΔfusS 9.04 J/mol×K 274.40 NIST

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [95.07; 290.76] J/mol×K [200.00; 1500.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is Cp,gas in J/mol×K, T in K
Coefficient A8.19890e+01
Coefficient B-6.77660e+02
Coefficient C5.99924e+00
Coefficient D-2.10310e-04
Coefficient E4.85430e-08
CommentChemSep eq 16, IdealGasHeatCapacityCp
Temperature range, min.200.00
Temperature range, max.1500.00
Cp,gas 95.07 J/mol×K 200.00 Calculated Property
Cp,gas 134.72 J/mol×K 344.44 Calculated Property
Cp,gas 174.00 J/mol×K 488.89 Calculated Property
Cp,gas 205.40 J/mol×K 633.33 Calculated Property
Cp,gas 229.48 J/mol×K 777.78 Calculated Property
Cp,gas 247.95 J/mol×K 922.22 Calculated Property
Cp,gas 262.33 J/mol×K 1066.67 Calculated Property
Cp,gas 273.74 J/mol×K 1211.11 Calculated Property
Cp,gas 283.02 J/mol×K 1355.56 Calculated Property
Cp,gas 290.76 J/mol×K 1500.00 Calculated Property
Property Value Unit Temperature (K) Source
Cp,liquid [170.77; 221.76] J/mol×K [274.26; 450.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is Cp,liquid in J/mol×K, T in K
Coefficient A1.54160e+02
Coefficient B5.06030e+02
Coefficient C-5.05976e+00
Coefficient D2.79910e-02
Coefficient E-2.19610e-05
CommentChemSep eq 16, LiquidHeatCapacityCp
Temperature range, min.274.26
Temperature range, max.450.00
Cp,liquid 170.77 J/mol×K 274.26 Calculated Property
Cp,liquid 174.06 J/mol×K 293.79 Calculated Property
Cp,liquid 177.96 J/mol×K 313.31 Calculated Property
Cp,liquid 182.50 J/mol×K 332.84 Calculated Property
Cp,liquid 187.70 J/mol×K 352.37 Calculated Property
Cp,liquid 193.54 J/mol×K 371.89 Calculated Property
Cp,liquid 199.98 J/mol×K 391.42 Calculated Property
Cp,liquid 206.92 J/mol×K 410.95 Calculated Property
Cp,liquid 214.24 J/mol×K 430.47 Calculated Property
Cp,liquid 221.76 J/mol×K 450.00 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0008749; 0.0002172] Pa×s [273.15; 393.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is η in Pa×s, T in K
Coefficient A-8.33370e+00
Coefficient B1.21480e+03
Coefficient C-5.92080e-01
Coefficient D2.23180e-06
Coefficient E2.00000e+00
CommentChemSep eq 101, LiquidViscosity
Temperature range, min.273.15
Temperature range, max.393.00
η 0.0008749 Pa×s 273.15 Calculated Property
η 0.0007033 Pa×s 286.47 Calculated Property
η 0.0005771 Pa×s 299.78 Calculated Property
η 0.0004821 Pa×s 313.10 Calculated Property
η 0.0004092 Pa×s 326.42 Calculated Property
η 0.0003523 Pa×s 339.73 Calculated Property
η 0.0003072 Pa×s 353.05 Calculated Property
η 0.0002709 Pa×s 366.37 Calculated Property
η 0.0002414 Pa×s 379.68 Calculated Property
η 0.0002172 Pa×s 393.00 Calculated Property
Property Value Unit Temperature (K) Source
ΔvapH [32.15; 0.00] kJ/mol [274.26; 530.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc
Y is ΔvapH in kJ/mol, T in K
Coefficient A5.31370e+01
Coefficient B1.45020e+00
Coefficient C-2.47130e+00
Coefficient D2.42970e+00
Coefficient E-9.54580e-01
Critical temperature, Tc (K)5.30000e+02
CommentChemSep eq 106, HeatOfVaporization
Temperature range, min.274.26
Temperature range, max.530.00
ΔvapH 32.15 kJ/mol 274.26 Calculated Property
ΔvapH 30.56 kJ/mol 302.68 Calculated Property
ΔvapH 28.89 kJ/mol 331.09 Calculated Property
ΔvapH 27.09 kJ/mol 359.51 Calculated Property
ΔvapH 25.13 kJ/mol 387.92 Calculated Property
ΔvapH 22.94 kJ/mol 416.34 Calculated Property
ΔvapH 20.42 kJ/mol 444.75 Calculated Property
ΔvapH 17.35 kJ/mol 473.17 Calculated Property
ΔvapH 13.11 kJ/mol 501.58 Calculated Property
ΔvapH 0.00 kJ/mol 530.00 Calculated Property
Property Value Unit Temperature (K) Source
Pvap [7.83; 4346.40] kPa [274.26; 530.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is Pvap in kPa, T in K
Coefficient A1.00608e+02
Coefficient B-7.03055e+03
Coefficient C-1.31586e+01
Coefficient D1.27338e-05
Coefficient E2.00000e+00
CommentChemSep eq 101, VaporPressure
Temperature range, min.274.26
Temperature range, max.530.00
Pvap 7.83 kPa 274.26 Calculated Property
Pvap 29.24 kPa 302.68 Calculated Property
Pvap 82.90 kPa 331.09 Calculated Property
Pvap 192.96 kPa 359.51 Calculated Property
Pvap 389.33 kPa 387.92 Calculated Property
Pvap 707.82 kPa 416.34 Calculated Property
Pvap 1192.60 kPa 444.75 Calculated Property
Pvap 1901.49 kPa 473.17 Calculated Property
Pvap 2914.48 kPa 501.58 Calculated Property
Pvap 4346.40 kPa 530.00 Calculated Property
Pvap [19.97; 270.09] kPa [293.70; 372.29] NIST Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.36145e+01
Coefficient B-2.56870e+03
Coefficient C-5.18350e+01
ReferenceMcCullough, Scott, et al., 1953
CommentCoefficents calculated by NIST from author's data.
Temperature range, min.293.70
Temperature range, max.372.29
Pvap 19.97 kPa 293.70 Calculated Property
Pvap 28.91 kPa 302.43 Calculated Property
Pvap 40.83 kPa 311.16 Calculated Property
Pvap 56.38 kPa 319.90 Calculated Property
Pvap 76.28 kPa 328.63 Calculated Property
Pvap 101.31 kPa 337.36 Calculated Property
Pvap 132.31 kPa 346.09 Calculated Property
Pvap 170.16 kPa 354.83 Calculated Property
Pvap 215.77 kPa 363.56 Calculated Property
Pvap 270.09 kPa 372.29 Calculated Property
Pvap [19.97; 270.09] kPa [293.70; 372.29] NIST Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.36145e+01
Coefficient B-2.56870e+03
Coefficient C-5.18350e+01
ReferenceMcCullough, Scott, et al., 1953, 2
CommentCoefficents calculated by NIST from author's data.
Temperature range, min.293.70
Temperature range, max.372.29
Pvap 19.97 kPa 293.70 Calculated Property
Pvap 28.91 kPa 302.43 Calculated Property
Pvap 40.83 kPa 311.16 Calculated Property
Pvap 56.38 kPa 319.90 Calculated Property
Pvap 76.28 kPa 328.63 Calculated Property
Pvap 101.31 kPa 337.36 Calculated Property
Pvap 132.31 kPa 346.09 Calculated Property
Pvap 170.16 kPa 354.83 Calculated Property
Pvap 215.77 kPa 363.56 Calculated Property
Pvap 270.09 kPa 372.29 Calculated Property
Pvap [19.97; 270.09] kPa [293.70; 372.29] NIST Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.36145e+01
Coefficient B-2.56870e+03
Coefficient C-5.18350e+01
ReferenceMcCullough, Scott, et al., 1953, 3
CommentCoefficents calculated by NIST from author's data.
Temperature range, min.293.70
Temperature range, max.372.29
Pvap 19.97 kPa 293.70 Calculated Property
Pvap 28.91 kPa 302.43 Calculated Property
Pvap 40.83 kPa 311.16 Calculated Property
Pvap 56.38 kPa 319.90 Calculated Property
Pvap 76.28 kPa 328.63 Calculated Property
Pvap 101.31 kPa 337.36 Calculated Property
Pvap 132.31 kPa 346.09 Calculated Property
Pvap 170.16 kPa 354.83 Calculated Property
Pvap 215.77 kPa 363.56 Calculated Property
Pvap 270.09 kPa 372.29 Calculated Property
Property Value Unit Temperature (K) Source
ρl [819.48; 293.74] kg/m3 [274.26; 530.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A / B^(1 + (1 − T/C)^D)
Y is ρl in kg/m3, T in K
Coefficient A8.09078e+01
Coefficient B2.75440e-01
Coefficient C5.30000e+02
Coefficient D3.13590e-01
CommentChemSep eq 105, LiquidDensity
Temperature range, min.274.26
Temperature range, max.530.00
ρl 819.48 kg/m3 274.26 Calculated Property
ρl 789.56 kg/m3 302.68 Calculated Property
ρl 758.18 kg/m3 331.09 Calculated Property
ρl 725.00 kg/m3 359.51 Calculated Property
ρl 689.50 kg/m3 387.92 Calculated Property
ρl 650.86 kg/m3 416.34 Calculated Property
ρl 607.69 kg/m3 444.75 Calculated Property
ρl 557.17 kg/m3 473.17 Calculated Property
ρl 491.67 kg/m3 501.58 Calculated Property
ρl 293.74 kg/m3 530.00 Calculated Property
Property Value Unit Temperature (K) Source
γ [0.02; 9.45e-06] N/m [274.26; 526.93] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is γ in N/m, T in K
Coefficient A-3.17500e-03
Coefficient B7.37780e+02
Coefficient C-1.01230e+01
Coefficient D2.26980e-02
Coefficient E-3.23670e-05
CommentChemSep eq 16, SurfaceTension, ChemSep Tmax 530 K
Temperature range, min.274.26
Temperature range, max.526.93
γ 0.02 N/m 274.26 Calculated Property
γ 0.02 N/m 302.33 Calculated Property
γ 0.02 N/m 330.41 Calculated Property
γ 0.01 N/m 358.48 Calculated Property
γ 0.01 N/m 386.56 Calculated Property
γ 0.01 N/m 414.63 Calculated Property
γ 0.01 N/m 442.71 Calculated Property
γ 0.00 N/m 470.78 Calculated Property
γ 0.00 N/m 498.86 Calculated Property
γ 9.45e-06 N/m 526.93 Calculated Property
Property Value Unit Temperature (K) Source
λgas [0.01; 0.09] W/m×K [274.42; 1000.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A·T^B / (1 + C/T + D/T²)
Y is λgas in W/m×K, T in K
Coefficient A3.24990e-02
Coefficient B3.14820e-01
Coefficient C1.56230e+03
Coefficient D7.75320e+05
CommentChemSep eq 102, VaporThermalConductivity
Temperature range, min.274.42
Temperature range, max.1000.00
λgas 0.01 W/m×K 274.42 Calculated Property
λgas 0.02 W/m×K 355.04 Calculated Property
λgas 0.03 W/m×K 435.66 Calculated Property
λgas 0.03 W/m×K 516.28 Calculated Property
λgas 0.04 W/m×K 596.90 Calculated Property
λgas 0.05 W/m×K 677.52 Calculated Property
λgas 0.06 W/m×K 758.14 Calculated Property
λgas 0.07 W/m×K 838.76 Calculated Property
λgas 0.08 W/m×K 919.38 Calculated Property
λgas 0.09 W/m×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
λliquid [0.13; 0.12] W/m×K [274.26; 337.37] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is λliquid in W/m×K, T in K
Coefficient A3.14540e-02
Coefficient B-2.60910e+02
Coefficient C5.99000e-01
Coefficient D-7.90270e-03
Coefficient E3.16380e-06
CommentChemSep eq 16, LiquidThermalConductivity
Temperature range, min.274.26
Temperature range, max.337.37
λliquid 0.13 W/m×K 274.26 Calculated Property
λliquid 0.13 W/m×K 281.27 Calculated Property
λliquid 0.13 W/m×K 288.28 Calculated Property
λliquid 0.13 W/m×K 295.30 Calculated Property
λliquid 0.13 W/m×K 302.31 Calculated Property
λliquid 0.12 W/m×K 309.32 Calculated Property
λliquid 0.12 W/m×K 316.33 Calculated Property
λliquid 0.12 W/m×K 323.35 Calculated Property
λliquid 0.12 W/m×K 330.36 Calculated Property
λliquid 0.12 W/m×K 337.37 Calculated Property

Similar Compounds

Di-tert-butyl disulfide. Propane, 2,2'-thiobis[2-methyl-. Propane, 2-methyl-2-(methylthio)-. tert-Butyl Methyl disulfide. 2-Propanethiol. ETHANETHIOIC ACID, S-(1,1-DIMETHYLETHYL) ESTER. Neopentyl radical. Neopentane. 2-Butanethiol, 2-methyl-. 2,2-Dimethylthiirane. Propane, 2,2'-[methylenebis(thio)]bis[2-methyl-. tert-Butyl iodide. Disulfide, 1,1-dimethylethyl ethyl. tert-Butyl methyl sulfoxide. Disulfide, (1-methylethyl) (1,1-dimethylethyl).

Find more compounds similar to 2-Propanethiol, 2-methyl-.

Mixtures

Sources

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