- InChI
- InChI=1S/C19H38O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19(2,3)22/h22H,4-17H2,1-3H3
- InChI Key
- FXRSTAIWMGQKTN-UHFFFAOYSA-N
- Formula
- C19H38O2S
- SMILES
- CCCCCCCCCCCCCC(=O)OCCC(C)(C)S
- Molecular Weight1
- 330.57
- 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 | 0.9328 | Relay (... Calculated Property | |
| ΔfG° | -92.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -738.64 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 44.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.25 | kJ/mol | Relay (... Calculated Property |
| IE | 9.10 | eV | Relay (... Calculated Property |
| log10WS | -6.05 | Relay (... Calculated Property | |
| logPoct/wat | 6.329 | Crippen Calculated Property | |
| McVol | 302.360 | ml/mol | McGowan Calculated Property |
| Pc | 1178.47 | kPa | Joback Calculated Property |
| Inp | [2287.00; 2287.00] |
|
|
| Inp | 2287.00 | NIST | |
| Inp | 2287.00 | NIST | |
| I | [2770.00; 2770.00] |
|
|
| I | 2770.00 | NIST | |
| I | 2770.00 | NIST | |
| Tboil | 608.90 | K | Relay (... Calculated Property |
| Tc | 796.36 | K | Relay (... Calculated Property |
| Tfus | 305.59 | K | Relay (... Calculated Property |
| Vc | 1.136 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [916.80; 1015.72] | J/mol×K | [770.04; 957.18] |
|
| Cp,gas | 916.80 | J/mol×K | 770.04 | Joback Calculated Property |
| Cp,gas | 935.70 | J/mol×K | 801.23 | Joback Calculated Property |
| Cp,gas | 953.58 | J/mol×K | 832.42 | Joback Calculated Property |
| Cp,gas | 970.48 | J/mol×K | 863.61 | Joback Calculated Property |
| Cp,gas | 986.44 | J/mol×K | 894.80 | Joback Calculated Property |
| Cp,gas | 1001.51 | J/mol×K | 925.99 | Joback Calculated Property |
| Cp,gas | 1015.72 | J/mol×K | 957.18 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-3-sulfanylbutyl Tetradecanoate.
Sources
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