- InChI
- InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
- InChI Key
- GBCGIJAYTBMFHI-UHFFFAOYSA-N
- Formula
- C5H12OS
- SMILES
- CC(C)(S)CCO
- Molecular Weight1
- 120.21
- CAS
- 34300-94-2
- Other Names
-
- 3-Methyl-3-sulfanyl-1-butanol
- 3-Mercapto-3-methyl-1-butanol
- 3-Mercapto-3-methyl-butan-1-ol
- 3-Methyl-3-sulfanylbutan-1-ol
- 3-Methyl-3-sulfanylbutanol-1-ol
- 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.
- I : 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 | 0.5935 | Relay (1.0) Calculated Property | |
| ΔfG° | -113.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -295.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.06 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.41 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.077 | Crippen Calculated Property | |
| McVol | 103.530 | ml/mol | McGowan Calculated Property |
| Pc | 4311.22 | kPa | Joback Calculated Property |
| Inp | [938.00; 972.00] |
|
|
| Inp | 938.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 972.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 938.00 | NIST | |
| I | [1658.00; 1677.00] |
|
|
| I | 1677.00 | NIST | |
| I | 1658.00 | NIST | |
| I | 1671.00 | NIST | |
| I | 1671.00 | NIST | |
| Tboil | 464.83 | K | Relay (1.0) Calculated Property |
| Tc | 672.04 | K | Relay (1.0) Calculated Property |
| Tfus | 263.86 | K | Relay (1.0) Calculated Property |
| Vc | 0.348 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [215.31; 266.46] | J/mol×K | [465.61; 659.33] |
|
| Cp,gas | 215.31 | J/mol×K | 465.61 | Joback Calculated Property |
| Cp,gas | 225.15 | J/mol×K | 497.90 | Joback Calculated Property |
| Cp,gas | 234.43 | J/mol×K | 530.18 | Joback Calculated Property |
| Cp,gas | 243.17 | J/mol×K | 562.47 | Joback Calculated Property |
| Cp,gas | 251.41 | J/mol×K | 594.76 | Joback Calculated Property |
| Cp,gas | 259.16 | J/mol×K | 627.05 | Joback Calculated Property |
| Cp,gas | 266.46 | J/mol×K | 659.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Mercapto-3-methylbutanol.
Sources
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