- InChI
- InChI=1S/C5H12OS/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3
- InChI Key
- RFMHFOPFUZZBAD-UHFFFAOYSA-N
- Formula
- C5H12OS
- SMILES
- CC(S)C(C)CO
- Molecular Weight1
- 120.21
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : 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).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (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 |
|---|---|---|---|
| ω | 0.5648 | Relay (1.0) Calculated Property | |
| ΔfG° | -121.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -288.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.54 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.933 | Crippen Calculated Property | |
| McVol | 103.530 | ml/mol | McGowan Calculated Property |
| Pc | 4294.29 | kPa | Joback Calculated Property |
| Inp | [987.00; 987.00] |
|
|
| Inp | 987.00 | NIST | |
| Inp | 987.00 | NIST | |
| Tboil | 467.80 | K | Relay (1.0) Calculated Property |
| Tc | 679.76 | K | Relay (1.0) Calculated Property |
| Tfus | 225.10 | K | Relay (1.0) Calculated Property |
| Vc | 0.339 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [144.21; 322.40] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.51610e+01 | |||
| Coefficient B | 5.51940e-01 | |||
| Coefficient C | -3.07400e-04 | |||
| Coefficient D | 6.27000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 144.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 174.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 202.11 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 226.54 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 248.23 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 267.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 284.15 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 298.79 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 311.47 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 322.40 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Mercapto-2-methyl-1-butanol.
Sources
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