- InChI
- InChI=1S/C9H18OS/c1-3-4-5-6-9(11)7-8(2)10/h9,11H,3-7H2,1-2H3
- InChI Key
- LPWSEWCEKCYPTI-UHFFFAOYSA-N
- Formula
- C9H18OS
- SMILES
- CCCCCC(S)CC(C)=O
- Molecular Weight1
- 174.30
- 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 | 0.5362 | Relay (... Calculated Property | |
| ΔfG° | -77.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -347.97 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 21.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.98 | kJ/mol | Relay (... Calculated Property |
| IE | 9.09 | eV | Relay (... Calculated Property |
| log10WS | -2.38 | Relay (... Calculated Property | |
| logPoct/wat | 2.844 | Crippen Calculated Property | |
| McVol | 155.590 | ml/mol | McGowan Calculated Property |
| Pc | 2637.96 | kPa | Joback Calculated Property |
| Inp | [1292.00; 1292.00] |
|
|
| Inp | 1292.00 | NIST | |
| Inp | 1292.00 | NIST | |
| I | 1802.00 | NIST | |
| Tboil | 499.25 | K | Relay (... Calculated Property |
| Tc | 692.67 | K | Relay (... Calculated Property |
| Tfus | 240.46 | K | Relay (... Calculated Property |
| Vc | 0.545 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [350.41; 426.35] | J/mol×K | [521.61; 719.04] |
|
| Cp,gas | 350.41 | J/mol×K | 521.61 | Joback Calculated Property |
| Cp,gas | 364.73 | J/mol×K | 554.52 | Joback Calculated Property |
| Cp,gas | 378.36 | J/mol×K | 587.42 | Joback Calculated Property |
| Cp,gas | 391.32 | J/mol×K | 620.33 | Joback Calculated Property |
| Cp,gas | 403.62 | J/mol×K | 653.23 | Joback Calculated Property |
| Cp,gas | 415.29 | J/mol×K | 686.14 | Joback Calculated Property |
| Cp,gas | 426.35 | J/mol×K | 719.04 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-mercaptononan-2-one.
Sources
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