- InChI
- InChI=1S/C22H44O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-22(23)24-20-19-21(25)17-4-2/h21,25H,3-20H2,1-2H3
- InChI Key
- STJAWXNXWLRHTH-UHFFFAOYSA-N
- Formula
- C22H44O2S
- SMILES
- CCCCCCCCCCCCCCCC(=O)OCCC(S)CCC
- Molecular Weight1
- 372.65
- 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.
- 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 | 1.0510 | Relay (1.0) Calculated Property | |
| ΔfG° | -72.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -800.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 56.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 112.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.22 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.86 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.500 | Crippen Calculated Property | |
| McVol | 344.630 | ml/mol | McGowan Calculated Property |
| Pc | 969.28 | kPa | Joback Calculated Property |
| Inp | 2615.00 | NIST | |
| Tboil | 637.94 | K | Relay (1.0) Calculated Property |
| Tc | 828.13 | K | Relay (1.0) Calculated Property |
| Tfus | 282.40 | K | Relay (1.0) Calculated Property |
| Vc | 1.299 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1099.51; 1202.50] | J/mol×K | [841.47; 1032.20] | 
|
| Cp,gas | 1099.51 | J/mol×K | 841.47 | Joback Calculated Property |
| Cp,gas | 1119.42 | J/mol×K | 873.26 | Joback Calculated Property |
| Cp,gas | 1138.17 | J/mol×K | 905.05 | Joback Calculated Property |
| Cp,gas | 1155.82 | J/mol×K | 936.83 | Joback Calculated Property |
| Cp,gas | 1172.40 | J/mol×K | 968.62 | Joback Calculated Property |
| Cp,gas | 1187.95 | J/mol×K | 1000.41 | Joback Calculated Property |
| Cp,gas | 1202.50 | J/mol×K | 1032.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Sulfanylhexyl Hexadodecanoate.
Sources
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