- InChI
- InChI=1S/C8H18S2/c1-7(2,3)9-10-8(4,5)6/h1-6H3
- InChI Key
- BKCNDTDWDGQHSD-UHFFFAOYSA-N
- Formula
- C8H18S2
- SMILES
- CC(C)(C)SSC(C)(C)C
- Molecular Weight1
- 178.36
- CAS
- 110-06-5
- Other Names
-
- (tert-C4H9S)2
- 2,2,5,5-Tetramethyl-3,4-dithiahexane
- 2-(tert-Butyldisulfanyl)-2-methylpropane
- Bis(1,1-dimethylethyl) disulfide
- Bis(1,1-dimethylethyl) disulphide
- Di-tert-butyl disulphide
- Disulfide, bis(1,1-dimethylethyl)
- t-Butyl disulfide
- tert-Butyl disulfide
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- μ : Dipole Moment (debye).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Ptriple : Triple Point Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- γ : Surface Tension (N/m).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- λgas : Gas thermal conductivity (W/m×K).
- λliquid : Liquid thermal conductivity (W/m×K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- UQi : UNIQUAC Qi Parameter.
- URi : UNIQUAC Ri Parameter.
- Vc : Critical Volume (m3/kmol).
- Zc : Critical Compressibility.
- Zra : Rackett Parameter.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4020 | ChemSep v8.3 pure component data Compiled value | |
| ΔcH°liquid | [-6674.10; -6670.00] | kJ/mol |
|
| ΔcH°liquid | -6670.00 ± 1.30 | kJ/mol | NIST |
| ΔcH°liquid | -6674.10 ± 1.60 | kJ/mol | NIST |
| μ | 1.86 | debye | ChemSep v8.3 pure component data Compiled value |
| ΔfG° | 34.27 | kJ/mol | ChemSep v8.3 pure component data Compiled value |
| ΔfH°gas | [-202.00; -199.80] | kJ/mol |
|
| ΔfH°gas | -199.80 | kJ/mol | ChemSep v8.3 pure component data Compiled value |
| ΔfH°gas | -200.00 | kJ/mol | NIST |
| ΔfH°gas | -199.80 ± 2.30 | kJ/mol | NIST |
| ΔfH°gas | -202.00 ± 2.30 | kJ/mol | NIST |
| ΔfH°liquid | [-253.00; -251.00] | kJ/mol |
|
| ΔfH°liquid | -253.00 ± 1.50 | kJ/mol | NIST |
| ΔfH°liquid | -251.00 ± 1.80 | kJ/mol | NIST |
| ΔfusH° | 9.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [49.00; 54.27] | kJ/mol |
|
| ΔvapH° | 54.27 | kJ/mol | NIST |
| ΔvapH° | 53.80 | kJ/mol | NIST |
| ΔvapH° | 52.50 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 52.50 | kJ/mol | NIST |
| ΔvapH° | 53.00 ± 2.00 | kJ/mol | NIST |
| ΔvapH° | 53.20 | kJ/mol | NIST |
| ΔvapH° | 53.00 ± 2.00 | kJ/mol | NIST |
| ΔvapH° | Outlier 49.00 | kJ/mol | NIST |
| IE | [8.15; 8.20] | eV |
|
| IE | 8.15 | eV | NIST |
| IE | 8.17 | eV | NIST |
| IE | 8.20 | eV | NIST |
| IE | 8.17 | eV | NIST |
| logPoct/wat | 3.965 | Crippen Calculated Property | |
| McVol | 156.280 | ml/mol | McGowan Calculated Property |
| Pc | 3159.00 | kPa | ChemSep v8.3 pure component data Compiled value |
| Ptriple | 9.12e-03 | kPa | ChemSep v8.3 pure component data Compiled value |
| Inp | [1122.00; 1122.00] |
|
|
| Inp | 1122.00 | NIST | |
| Inp | 1122.00 | NIST | |
| Inp | 1122.00 | NIST | |
| Ip | [1323.00; 1364.00] |
|
|
| Ip | 1323.00 | NIST | |
| Ip | 1331.00 | NIST | |
| Ip | 1364.00 | NIST | |
| Ip | 1323.00 | NIST | |
| Ip | 1323.00 | NIST | |
| Tboil | [473.60; 473.70] | K |
|
| Tboil | 473.60 | K | ChemSep v8.3 pure component data Compiled value |
| Tboil | 473.70 | K | NIST |
| Tc | 689.70 | K | ChemSep v8.3 pure component data Compiled value |
| Tfus | 268.20 | K | ChemSep v8.3 pure component data Compiled value |
| Ttriple | 268.20 | K | ChemSep v8.3 pure component data Compiled value |
| UQi | 4.97 | ChemSep v8.3 pure component data Compiled value | |
| URi | 5.92 | ChemSep v8.3 pure component data Compiled value | |
| Vc | 0.518 | m3/kmol | ChemSep v8.3 pure component data Compiled value |
| Zc | 0.2850000 | 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.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 361.20 | K | 2.80 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [222.83; 521.90] | J/mol×K | [273.00; 1500.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.71300e+02 | |||
| Coefficient B | -8.06000e+02 | |||
| Coefficient C | 7.07224e+00 | |||
| Coefficient D | -6.95750e-04 | |||
| Coefficient E | 1.63720e-07 | |||
| Comment | ChemSep eq 16, IdealGasHeatCapacityCp | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1500.00 | |||
| Cp,gas | 222.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 298.51 | J/mol×K | 409.33 | Calculated Property |
| Cp,gas | 364.60 | J/mol×K | 545.67 | Calculated Property |
| Cp,gas | 414.06 | J/mol×K | 682.00 | Calculated Property |
| Cp,gas | 449.29 | J/mol×K | 818.33 | Calculated Property |
| Cp,gas | 474.07 | J/mol×K | 954.67 | Calculated Property |
| Cp,gas | 491.61 | J/mol×K | 1091.00 | Calculated Property |
| Cp,gas | 504.33 | J/mol×K | 1227.33 | Calculated Property |
| Cp,gas | 514.01 | J/mol×K | 1363.67 | Calculated Property |
| Cp,gas | 521.90 | J/mol×K | 1500.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | [310.56; 489.30] | J/mol×K | [268.20; 689.70] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K | |||
| Coefficient A | 2.73850e+02 | |||
| Coefficient B | -7.99300e+02 | |||
| Coefficient C | 6.88624e+00 | |||
| Coefficient D | -1.52100e-03 | |||
| Coefficient E | 1.45980e-06 | |||
| Comment | ChemSep eq 16, LiquidHeatCapacityCp | |||
| Temperature range, min. | 268.20 | |||
| Temperature range, max. | 689.70 | |||
| Cp,liquid | 310.56 | J/mol×K | 268.20 | Calculated Property |
| Cp,liquid | 329.26 | J/mol×K | 315.03 | Calculated Property |
| Cp,liquid | 348.90 | J/mol×K | 361.87 | Calculated Property |
| Cp,liquid | 368.74 | J/mol×K | 408.70 | Calculated Property |
| Cp,liquid | 388.47 | J/mol×K | 455.53 | Calculated Property |
| Cp,liquid | 408.07 | J/mol×K | 502.37 | Calculated Property |
| Cp,liquid | 427.68 | J/mol×K | 549.20 | Calculated Property |
| Cp,liquid | 447.54 | J/mol×K | 596.03 | Calculated Property |
| Cp,liquid | 467.96 | J/mol×K | 642.87 | Calculated Property |
| Cp,liquid | 489.30 | J/mol×K | 689.70 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0023285; 0.0003495] | Pa×s | [268.20; 473.65] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.04350e+01 | |||
| Coefficient B | 1.17270e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | ChemSep eq 101, LiquidViscosity | |||
| Temperature range, min. | 268.20 | |||
| Temperature range, max. | 473.65 | |||
| η | 0.0023285 | Pa×s | 268.20 | Calculated Property |
| η | 0.0016525 | Pa×s | 291.03 | Calculated Property |
| η | 0.0012327 | Pa×s | 313.86 | Calculated Property |
| η | 0.0009568 | Pa×s | 336.68 | Calculated Property |
| η | 0.0007670 | Pa×s | 359.51 | Calculated Property |
| η | 0.0006312 | Pa×s | 382.34 | Calculated Property |
| η | 0.0005311 | Pa×s | 405.17 | Calculated Property |
| η | 0.0004551 | Pa×s | 427.99 | Calculated Property |
| η | 0.0003961 | Pa×s | 450.82 | Calculated Property |
| η | 0.0003495 | Pa×s | 473.65 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [52.94; 0.00] | kJ/mol | [268.20; 689.70] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc Y is ΔvapH in kJ/mol, T in K | |||
| Coefficient A | 5.00390e+01 | |||
| Coefficient B | -1.42850e+00 | |||
| Coefficient C | 5.58840e+00 | |||
| Coefficient D | -6.85030e+00 | |||
| Coefficient E | 3.00890e+00 | |||
| Critical temperature, Tc (K) | 6.89700e+02 | |||
| Comment | ChemSep eq 106, HeatOfVaporization | |||
| Temperature range, min. | 268.20 | |||
| Temperature range, max. | 689.70 | |||
| ΔvapH | 52.94 | kJ/mol | 268.20 | Calculated Property |
| ΔvapH | 50.60 | kJ/mol | 315.03 | Calculated Property |
| ΔvapH | 48.13 | kJ/mol | 361.87 | Calculated Property |
| ΔvapH | 45.59 | kJ/mol | 408.70 | Calculated Property |
| ΔvapH | 42.96 | kJ/mol | 455.53 | Calculated Property |
| ΔvapH | 40.07 | kJ/mol | 502.37 | Calculated Property |
| ΔvapH | 36.57 | kJ/mol | 549.20 | Calculated Property |
| ΔvapH | 31.81 | kJ/mol | 596.03 | Calculated Property |
| ΔvapH | 24.50 | kJ/mol | 642.87 | Calculated Property |
| ΔvapH | 0.00 | kJ/mol | 689.70 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [360.40; 541.30] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.32257e+01 | |||
| Coefficient B | -3.68705e+03 | |||
| Coefficient C | -7.54240e+01 | |||
| Temperature range, min. | 360.40 | |||
| Temperature range, max. | 541.30 | |||
| Pvap | 1.33 | kPa | 360.40 | Calculated Property |
| Pvap | 3.13 | kPa | 380.50 | Calculated Property |
| Pvap | 6.60 | kPa | 400.60 | Calculated Property |
| Pvap | 12.77 | kPa | 420.70 | Calculated Property |
| Pvap | 22.98 | kPa | 440.80 | Calculated Property |
| Pvap | 38.89 | kPa | 460.90 | Calculated Property |
| Pvap | 62.48 | kPa | 481.00 | Calculated Property |
| Pvap | 95.97 | kPa | 501.10 | Calculated Property |
| Pvap | 141.83 | kPa | 521.20 | Calculated Property |
| Pvap | 202.65 | kPa | 541.30 | Calculated Property |
| Pvap | [5.03e-03; 3177.86] | kPa | [268.20; 689.70] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.06722e+02 | |||
| Coefficient B | -1.01800e+04 | |||
| Coefficient C | -1.33320e+01 | |||
| Coefficient D | 6.81780e-06 | |||
| Coefficient E | 2.00000e+00 | |||
| Comment | ChemSep eq 101, VaporPressure | |||
| Temperature range, min. | 268.20 | |||
| Temperature range, max. | 689.70 | |||
| Pvap | 5.03e-03 | kPa | 268.20 | Calculated Property |
| Pvap | 0.20 | kPa | 315.03 | Calculated Property |
| Pvap | 2.56 | kPa | 361.87 | Calculated Property |
| Pvap | 16.24 | kPa | 408.70 | Calculated Property |
| Pvap | 65.25 | kPa | 455.53 | Calculated Property |
| Pvap | 193.00 | kPa | 502.37 | Calculated Property |
| Pvap | 463.20 | kPa | 549.20 | Calculated Property |
| Pvap | 962.27 | kPa | 596.03 | Calculated Property |
| Pvap | 1809.29 | kPa | 642.87 | Calculated Property |
| Pvap | 3177.86 | kPa | 689.70 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ρl | [936.34; 343.90] | kg/m3 | [268.20; 689.70] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K | |||
| Coefficient A | 1.08403e+02 | |||
| Coefficient B | 3.15220e-01 | |||
| Coefficient C | 6.89700e+02 | |||
| Coefficient D | 2.88400e-01 | |||
| Comment | ChemSep eq 105, LiquidDensity | |||
| Temperature range, min. | 268.20 | |||
| Temperature range, max. | 689.70 | |||
| ρl | 936.34 | kg/m3 | 268.20 | Calculated Property |
| ρl | 905.53 | kg/m3 | 315.03 | Calculated Property |
| ρl | 873.01 | kg/m3 | 361.87 | Calculated Property |
| ρl | 838.35 | kg/m3 | 408.70 | Calculated Property |
| ρl | 800.94 | kg/m3 | 455.53 | Calculated Property |
| ρl | 759.83 | kg/m3 | 502.37 | Calculated Property |
| ρl | 713.35 | kg/m3 | 549.20 | Calculated Property |
| ρl | 658.17 | kg/m3 | 596.03 | Calculated Property |
| ρl | 585.13 | kg/m3 | 642.87 | Calculated Property |
| ρl | 343.90 | kg/m3 | 689.70 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.03; 5.20e-06] | N/m | [268.20; 682.96] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K | |||
| Coefficient A | -1.22160e-01 | |||
| Coefficient B | -2.90580e+01 | |||
| Coefficient C | -1.47930e+00 | |||
| Coefficient D | -1.29400e-03 | |||
| Coefficient E | 6.50070e-07 | |||
| Comment | ChemSep eq 16, SurfaceTension, ChemSep Tmax 689.7 K | |||
| Temperature range, min. | 268.20 | |||
| Temperature range, max. | 682.96 | |||
| γ | 0.03 | N/m | 268.20 | Calculated Property |
| γ | 0.03 | N/m | 314.28 | Calculated Property |
| γ | 0.02 | N/m | 360.37 | Calculated Property |
| γ | 0.02 | N/m | 406.45 | Calculated Property |
| γ | 0.01 | N/m | 452.54 | Calculated Property |
| γ | 0.01 | N/m | 498.62 | Calculated Property |
| γ | 0.01 | N/m | 544.70 | Calculated Property |
| γ | 0.00 | N/m | 590.79 | Calculated Property |
| γ | 0.00 | N/m | 636.87 | Calculated Property |
| γ | 5.20e-06 | N/m | 682.96 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| λgas | [0.01; 0.07] | W/m×K | [268.20; 1000.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A·T^B / (1 + C/T + D/T²) Y is λgas in W/m×K, T in K | |||
| Coefficient A | 1.84250e-04 | |||
| Coefficient B | 9.15820e-01 | |||
| Coefficient C | 4.48350e+02 | |||
| Coefficient D | 5.86500e+04 | |||
| Comment | ChemSep eq 102, VaporThermalConductivity | |||
| Temperature range, min. | 268.20 | |||
| Temperature range, max. | 1000.00 | |||
| λgas | 0.01 | W/m×K | 268.20 | Calculated Property |
| λgas | 0.01 | W/m×K | 349.51 | Calculated Property |
| λgas | 0.02 | W/m×K | 430.82 | Calculated Property |
| λgas | 0.03 | W/m×K | 512.13 | Calculated Property |
| λgas | 0.03 | W/m×K | 593.44 | Calculated Property |
| λgas | 0.04 | W/m×K | 674.76 | Calculated Property |
| λgas | 0.05 | W/m×K | 756.07 | Calculated Property |
| λgas | 0.05 | W/m×K | 837.38 | Calculated Property |
| λgas | 0.06 | W/m×K | 918.69 | Calculated Property |
| λgas | 0.07 | W/m×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| λliquid | [0.14; 0.10] | W/m×K | [268.20; 473.65] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A + exp(B/T + C + D·T + E·T²) Y is λliquid in W/m×K, T in K | |||
| Coefficient A | -1.92830e-02 | |||
| Coefficient B | -5.39890e+01 | |||
| Coefficient C | -1.17450e+00 | |||
| Coefficient D | -1.76960e-03 | |||
| Coefficient E | -1.34350e-07 | |||
| Comment | ChemSep eq 16, LiquidThermalConductivity | |||
| Temperature range, min. | 268.20 | |||
| Temperature range, max. | 473.65 | |||
| λliquid | 0.14 | W/m×K | 268.20 | Calculated Property |
| λliquid | 0.13 | W/m×K | 291.03 | Calculated Property |
| λliquid | 0.13 | W/m×K | 313.86 | Calculated Property |
| λliquid | 0.12 | W/m×K | 336.68 | Calculated Property |
| λliquid | 0.12 | W/m×K | 359.51 | Calculated Property |
| λliquid | 0.11 | W/m×K | 382.34 | Calculated Property |
| λliquid | 0.11 | W/m×K | 405.17 | Calculated Property |
| λliquid | 0.11 | W/m×K | 427.99 | Calculated Property |
| λliquid | 0.10 | W/m×K | 450.82 | Calculated Property |
| λliquid | 0.10 | W/m×K | 473.65 | Calculated Property |
Similar Compounds
Find more compounds similar to Di-tert-butyl disulfide.
Sources
- ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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