- InChI
- InChI=1S/C7H16OS/c1-6(2)7(9)4-5-8-3/h6-7,9H,4-5H2,1-3H3
- InChI Key
- MXDSGTTVQNVYGY-UHFFFAOYSA-N
- Formula
- C7H16OS
- SMILES
- COCCC(S)C(C)C
- Molecular Weight1
- 148.27
- 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 | 0.4163 | Relay (1.0) Calculated Property | |
| ΔfG° | -72.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -271.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.90 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.99 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.977 | Crippen Calculated Property | |
| McVol | 131.710 | ml/mol | McGowan Calculated Property |
| Pc | 2995.87 | kPa | Joback Calculated Property |
| Inp | 1029.00 | NIST | |
| I | [1345.00; 1345.00] |
|
|
| I | 1345.00 | NIST | |
| I | 1345.00 | NIST | |
| Tboil | 438.76 | K | Relay (1.0) Calculated Property |
| Tc | 625.56 | K | Relay (1.0) Calculated Property |
| Tfus | 205.38 | K | Relay (1.0) Calculated Property |
| Vc | 0.445 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [267.55; 339.14] | J/mol×K | [443.96; 639.24] |
|
| Cp,gas | 267.55 | J/mol×K | 443.96 | Joback Calculated Property |
| Cp,gas | 280.76 | J/mol×K | 476.51 | Joback Calculated Property |
| Cp,gas | 293.45 | J/mol×K | 509.05 | Joback Calculated Property |
| Cp,gas | 305.63 | J/mol×K | 541.60 | Joback Calculated Property |
| Cp,gas | 317.30 | J/mol×K | 574.14 | Joback Calculated Property |
| Cp,gas | 328.47 | J/mol×K | 606.69 | Joback Calculated Property |
| Cp,gas | 339.14 | J/mol×K | 639.24 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (+/-)-1-Methoxy-4-methylpentane-3-thiol.
Sources
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