- InChI
- InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
- InChI Key
- AKGAHYLJHAOPKQ-UHFFFAOYSA-N
- Formula
- C7H14OS
- SMILES
- CCCCCC(=O)SC
- Molecular Weight1
- 146.25
- CAS
- 2432-77-1
- Other Names
-
- Methanethiol caproate
- Methylthiohexanoate
- S-methyl hexanethioate
- 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 | 0.4166 | Relay (1.0) Calculated Property | |
| ΔfG° | -87.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -295.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.20 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.456 | Crippen Calculated Property | |
| McVol | 127.410 | ml/mol | McGowan Calculated Property |
| Pc | 3052.41 | kPa | Joback Calculated Property |
| Inp | [1063.00; 1074.00] |
|
|
| Inp | 1063.00 | NIST | |
| Inp | 1074.00 | NIST | |
| Inp | 1073.00 | NIST | |
| Inp | 1073.00 | NIST | |
| I | 1412.00 | NIST | |
| Tboil | 445.25 | K | Relay (1.0) Calculated Property |
| Tc | 646.74 | K | Relay (1.0) Calculated Property |
| Tfus | 253.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.459 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [175.41; 396.07] | 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 | 2.34840e+01 | |||
| Coefficient B | 6.35230e-01 | |||
| Coefficient C | -2.98100e-04 | |||
| Coefficient D | 3.54600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 175.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 212.47 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 246.14 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 276.53 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 303.73 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 327.88 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 349.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 367.43 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 383.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 396.07 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanethioic acid, S-methyl ester.
Sources
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