- InChI
- InChI=1S/C5H10OS/c1-5(2,7)3-4-6/h4,7H,3H2,1-2H3
- InChI Key
- WHGAWTZRCJEVHB-UHFFFAOYSA-N
- Formula
- C5H10OS
- SMILES
- CC(C)(S)CC=O
- Molecular Weight1
- 118.20
- 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 | 0.3850 | Relay (1.0) Calculated Property | |
| ΔfG° | -76.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -239.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 7.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.284 | Crippen Calculated Property | |
| McVol | 99.230 | ml/mol | McGowan Calculated Property |
| Pc | 4211.09 | kPa | Joback Calculated Property |
| Inp | [842.00; 845.00] |
|
|
| Inp | 845.00 | NIST | |
| Inp | 842.00 | NIST | |
| Inp | 845.00 | NIST | |
| I | [1653.00; 1653.00] |
|
|
| I | 1653.00 | NIST | |
| I | 1653.00 | NIST | |
| I | 1653.00 | NIST | |
| Tboil | 420.59 | K | Relay (1.0) Calculated Property |
| Tc | 638.95 | K | Relay (1.0) Calculated Property |
| Tfus | 250.05 | K | Relay (1.0) Calculated Property |
| Vc | 0.335 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [187.86; 241.01] | J/mol×K | [422.09; 633.30] |
|
| Cp,gas | 187.86 | J/mol×K | 422.09 | Joback Calculated Property |
| Cp,gas | 198.26 | J/mol×K | 457.29 | Joback Calculated Property |
| Cp,gas | 208.00 | J/mol×K | 492.49 | Joback Calculated Property |
| Cp,gas | 217.11 | J/mol×K | 527.69 | Joback Calculated Property |
| Cp,gas | 225.63 | J/mol×K | 562.90 | Joback Calculated Property |
| Cp,gas | 233.59 | J/mol×K | 598.10 | Joback Calculated Property |
| Cp,gas | 241.01 | J/mol×K | 633.30 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-3-sulfanylbutanal.
Sources
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