- InChI
- InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3
- InChI Key
- VIQXICKUKPVFRK-UHFFFAOYSA-N
- Formula
- C9H18O2S
- SMILES
- CCCC(CCOC(C)=O)SC
- Molecular Weight1
- 190.30
- CAS
- 51755-85-2
- Other Names
-
- 1-Hexanol, 3-(methylthio)-, 1-acetate
- acetato 3-metiltio-1-hexilo
- 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 | 0.5040 | Relay (1.0) Calculated Property | |
| ΔfG° | -178.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -511.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.471 | Crippen Calculated Property | |
| McVol | 161.460 | ml/mol | McGowan Calculated Property |
| Pc | 2472.73 | kPa | Joback Calculated Property |
| I | [1749.00; 1766.00] |
|
|
| I | 1766.00 | NIST | |
| I | 1749.00 | NIST | |
| Tboil | 507.85 | K | Relay (1.0) Calculated Property |
| Tc | 677.33 | K | Relay (1.0) Calculated Property |
| Tfus | 221.73 | K | Relay (1.0) Calculated Property |
| Vc | 0.562 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [378.02; 453.44] | J/mol×K | [549.95; 745.63] |
|
| Cp,gas | 378.02 | J/mol×K | 549.95 | Joback Calculated Property |
| Cp,gas | 392.14 | J/mol×K | 582.56 | Joback Calculated Property |
| Cp,gas | 405.64 | J/mol×K | 615.18 | Joback Calculated Property |
| Cp,gas | 418.52 | J/mol×K | 647.79 | Joback Calculated Property |
| Cp,gas | 430.78 | J/mol×K | 680.40 | Joback Calculated Property |
| Cp,gas | 442.42 | J/mol×K | 713.02 | Joback Calculated Property |
| Cp,gas | 453.44 | J/mol×K | 745.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-(Methylthio)hexyl acetate.
Sources
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