- InChI
- InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3
- InChI Key
- BDFAOUQQXJIZDG-UHFFFAOYSA-N
- Formula
- C4H10S
- SMILES
- CC(C)CS
- Molecular Weight1
- 90.19
- CAS
- 513-44-0
- Other Names
-
- 1-ISOBUTANETHIOL
- 2-Methyl propanethiol
- 2-Methyl-1-propanethiol
- 2-Methyl-1-propylthiol
- 2-methylpropane-1-thiol
- ISOBUTYL MERCAPTAN
- Isobutanethiol
- iso-C4H9SH
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 802.60 | kJ/mol | NIST |
| BasG | 771.40 | kJ/mol | NIST |
| ΔcH°liquid | -3473.50 ± 0.71 | kJ/mol | NIST |
| ΔfG° | 9.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -96.48 ± 0.88 | kJ/mol | NIST |
| ΔfH°liquid | -132.00 ± 0.88 | kJ/mol | NIST |
| ΔfusH° | 6.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [34.60; 35.50] | kJ/mol |
|
| ΔvapH° | 34.71 | kJ/mol | NIST |
| ΔvapH° | 34.60 | kJ/mol | NIST |
| ΔvapH° | 34.70 ± 0.08 | kJ/mol | NIST |
| ΔvapH° | 35.50 | kJ/mol | NIST |
| ΔvapH° | 34.70 | kJ/mol | NIST |
| IE | 9.12 | eV | NIST |
| log10WS | -1.33 | Crippen Calculated Property | |
| logPoct/wat | 1.572 | Crippen Calculated Property | |
| McVol | 83.570 | ml/mol | McGowan Calculated Property |
| Pc | 4271.86 | kPa | Joback Calculated Property |
| Inp | [641.00; 723.00] |
|
|
| Inp | 687.80 | NIST | |
| Inp | 700.00 | NIST | |
| Inp | 680.10 | NIST | |
| Inp | 683.40 | NIST | |
| Inp | 691.00 | NIST | |
| Inp | 658.00 | NIST | |
| Inp | 660.00 | NIST | |
| Inp | 691.00 | NIST | |
| Inp | 688.00 | NIST | |
| Inp | 680.00 | NIST | |
| Inp | 683.00 | NIST | |
| Inp | 658.00 | NIST | |
| Inp | Outlier 723.00 | NIST | |
| Inp | 694.00 | NIST | |
| Inp | 641.00 | NIST | |
| Inp | 660.00 | NIST | |
| Inp | 658.00 | NIST | |
| Inp | 663.00 | NIST | |
| Inp | 700.00 | NIST | |
| I | [889.00; 910.00] |
|
|
| I | 910.00 | NIST | |
| I | 901.00 | NIST | |
| I | 901.00 | NIST | |
| I | 901.00 | NIST | |
| I | 889.00 | NIST | |
| S°liquid | 266.35 | J/mol×K | NIST |
| Tboil | 314.35 | K | KDB |
| Tc | 559.50 | K | NIST |
| Tfus | [128.29; 128.30] | K |
|
| Tfus | 128.30 | K | KDB |
| Tfus | 128.29 ± 0.02 | K | NIST |
| Ttriple | 128.31 ± 0.05 | K | NIST |
| Vc | 0.307 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [134.26; 182.11] | J/mol×K | [353.34; 548.81] |
|
| Cp,gas | 134.26 | J/mol×K | 353.34 | Joback Calculated Property |
| Cp,gas | 143.11 | J/mol×K | 385.92 | Joback Calculated Property |
| Cp,gas | 151.61 | J/mol×K | 418.50 | Joback Calculated Property |
| Cp,gas | 159.74 | J/mol×K | 451.07 | Joback Calculated Property |
| Cp,gas | 167.54 | J/mol×K | 483.65 | Joback Calculated Property |
| Cp,gas | 174.99 | J/mol×K | 516.23 | Joback Calculated Property |
| Cp,gas | 182.11 | J/mol×K | 548.81 | Joback Calculated Property |
| Cp,liquid | 171.88 | J/mol×K | 298.15 | NIST |
| ΔfusH | [4.98; 4.98] | kJ/mol | [128.30; 128.31] |
|
| ΔfusH | 4.98 | kJ/mol | 128.30 | NIST |
| ΔfusH | 4.98 | kJ/mol | 128.30 | NIST |
| ΔfusH | 4.98 | kJ/mol | 128.31 | NIST |
| ΔvapH | [31.00; 33.60] | kJ/mol | [321.00; 361.60] |
|
| ΔvapH | 33.30 ± 0.10 | kJ/mol | 321.00 | NIST |
| ΔvapH | 32.30 ± 0.10 | kJ/mol | 340.00 | NIST |
| ΔvapH | 33.60 | kJ/mol | 356.50 | NIST |
| ΔvapH | 31.00 ± 0.10 | kJ/mol | 361.00 | NIST |
| ΔvapH | 31.01 | kJ/mol | 361.60 | NIST |
| ΔfusS | 388.30 | J/mol×K | 128.31 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [269.71; 382.86] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.54360e+01 | |||
| Coefficient B | -3.45422e+03 | |||
| Coefficient C | -4.16860e+01 | |||
| Temperature range, min. | 269.71 | |||
| Temperature range, max. | 382.86 | |||
| Pvap | 1.33 | kPa | 269.71 | Calculated Property |
| Pvap | 2.94 | kPa | 282.28 | Calculated Property |
| Pvap | 6.00 | kPa | 294.85 | Calculated Property |
| Pvap | 11.44 | kPa | 307.43 | Calculated Property |
| Pvap | 20.59 | kPa | 320.00 | Calculated Property |
| Pvap | 35.20 | kPa | 332.57 | Calculated Property |
| Pvap | 57.57 | kPa | 345.14 | Calculated Property |
| Pvap | 90.55 | kPa | 357.72 | Calculated Property |
| Pvap | 137.56 | kPa | 370.29 | Calculated Property |
| Pvap | 202.64 | kPa | 382.86 | Calculated Property |
| Pvap | [2.28e-09; 4005.88] | kPa | [128.31; 559.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 7.91856e+01 | |||
| Coefficient B | -6.70084e+03 | |||
| Coefficient C | -9.67807e+00 | |||
| Coefficient D | 7.43090e-06 | |||
| Temperature range, min. | 128.31 | |||
| Temperature range, max. | 559.00 | |||
| Pvap | 2.28e-09 | kPa | 128.31 | Calculated Property |
| Pvap | 1.72e-04 | kPa | 176.16 | Calculated Property |
| Pvap | 0.07 | kPa | 224.02 | Calculated Property |
| Pvap | 2.31 | kPa | 271.87 | Calculated Property |
| Pvap | 23.79 | kPa | 319.73 | Calculated Property |
| Pvap | 120.58 | kPa | 367.58 | Calculated Property |
| Pvap | 397.89 | kPa | 415.44 | Calculated Property |
| Pvap | 1001.82 | kPa | 463.29 | Calculated Property |
| Pvap | 2119.32 | kPa | 511.15 | Calculated Property |
| Pvap | 4005.88 | kPa | 559.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Propanethiol, 2-methyl-.
Mixtures
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Measurement of Henry s Law constant and infinite dilution activity coefficient of isopropyl mercaptan and isobutyl mercaptan in (methyldiethanolamine (1) + water (2)) with w1 = 0.25 and 0.50 at temperature of (298 to 348) K using inert gas stripping method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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