- InChI
- InChI=1S/C12H24O2S/c1-2-3-4-5-6-7-10-15-11-8-9-12(13)14/h2-11H2,1H3,(H,13,14)
- InChI Key
- GUDSRDGLYIGGNX-UHFFFAOYSA-N
- Formula
- C12H24O2S
- SMILES
- CCCCCCCCSCCCC(=O)O
- Molecular Weight1
- 232.38
- CAS
- 116346-23-7
- 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).
- 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 | 0.8893 | Relay (1.0) Calculated Property | |
| ΔfG° | -260.63 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -614.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.58 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.945 | Crippen Calculated Property | |
| McVol | 203.730 | ml/mol | McGowan Calculated Property |
| Pc | 1950.95 | kPa | Joback Calculated Property |
| Tboil | 594.68 | K | Relay (1.0) Calculated Property |
| Tc | 785.54 | K | Relay (1.0) Calculated Property |
| Tfus | 310.55 | K | Relay (1.0) Calculated Property |
| Vc | 0.754 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [294.17; 675.79] | 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 | 1.61800e+01 | |||
| Coefficient B | 1.18901e+00 | |||
| Coefficient C | -6.61400e-04 | |||
| Coefficient D | 1.32000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 294.17 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 359.89 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 418.81 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 471.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 517.90 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 558.91 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 594.78 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 625.94 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 652.81 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 675.79 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Octylthio)butyric acid.
Sources
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