- InChI
- InChI=1S/C8H16OS/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
- InChI Key
- XBNCUVKYQNARCE-UHFFFAOYSA-N
- Formula
- C8H16OS
- SMILES
- CCCCCCC(=O)SC
- Molecular Weight1
- 160.28
- CAS
- 2432-82-8
- Other Names
-
- S-Methyl thioheptanoate
- 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).
- 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 | 0.4626 | Relay (1.0) Calculated Property | |
| ΔfG° | -79.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -317.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.846 | Crippen Calculated Property | |
| McVol | 141.500 | ml/mol | McGowan Calculated Property |
| Pc | 2752.67 | kPa | Joback Calculated Property |
| I | [1666.00; 1666.00] |
|
|
| I | 1666.00 | NIST | |
| I | 1666.00 | NIST | |
| Tboil | 465.44 | K | Relay (1.0) Calculated Property |
| Tc | 666.44 | K | Relay (1.0) Calculated Property |
| Tfus | 262.48 | K | Relay (1.0) Calculated Property |
| Vc | 0.514 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [196.62; 447.67] | 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 | 2.25750e+01 | |||
| Coefficient B | 7.30230e-01 | |||
| Coefficient C | -3.52500e-04 | |||
| Coefficient D | 4.73600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 196.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 238.89 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 277.22 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 311.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 342.65 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 370.04 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 394.09 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 414.94 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 432.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 447.67 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Heptanethioic acid, S-methyl ester.
Sources
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