- InChI
- InChI=1S/C12H22O3/c1-4-5-6-7-8-9-12(14)15-11(3)10(2)13/h11H,4-9H2,1-3H3
- InChI Key
- DXTCDFXHMJNZNN-UHFFFAOYSA-N
- Formula
- C12H22O3
- SMILES
- CCCCCCCC(=O)OC(C)C(C)=O
- Molecular Weight1
- 214.30
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | 0.6711 | Relay (1.0) Calculated Property | |
| ΔfG° | -315.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -741.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.32 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.868 | Crippen Calculated Property | |
| McVol | 188.950 | ml/mol | McGowan Calculated Property |
| Pc | 1970.05 | kPa | Joback Calculated Property |
| Inp | [1432.00; 1477.00] |
|
|
| Inp | 1432.00 | NIST | |
| Inp | 1432.00 | NIST | |
| Inp | 1435.00 | NIST | |
| Inp | 1476.00 | NIST | |
| Inp | 1477.00 | NIST | |
| Tboil | 507.35 | K | Relay (1.0) Calculated Property |
| Tc | 695.61 | K | Relay (1.0) Calculated Property |
| Tfus | 287.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.711 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [489.14; 569.37] | J/mol×K | [603.68; 784.55] |
|
| Cp,gas | 489.14 | J/mol×K | 603.68 | Joback Calculated Property |
| Cp,gas | 504.18 | J/mol×K | 633.83 | Joback Calculated Property |
| Cp,gas | 518.53 | J/mol×K | 663.97 | Joback Calculated Property |
| Cp,gas | 532.22 | J/mol×K | 694.12 | Joback Calculated Property |
| Cp,gas | 545.25 | J/mol×K | 724.26 | Joback Calculated Property |
| Cp,gas | 557.63 | J/mol×K | 754.41 | Joback Calculated Property |
| Cp,gas | 569.37 | J/mol×K | 784.55 | Joback Calculated Property |
| η | [0.0001808; 0.0030790] | Pa×s | [332.09; 603.68] |
|
| η | 0.0030790 | Pa×s | 332.09 | Joback Calculated Property |
| η | 0.0014459 | Pa×s | 377.36 | Joback Calculated Property |
| η | 0.0007983 | Pa×s | 422.62 | Joback Calculated Property |
| η | 0.0004945 | Pa×s | 467.89 | Joback Calculated Property |
| η | 0.0003333 | Pa×s | 513.15 | Joback Calculated Property |
| η | 0.0002395 | Pa×s | 558.42 | Joback Calculated Property |
| η | 0.0001808 | Pa×s | 603.68 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Acetoin octanoate.
Sources
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