- InChI
- InChI=1S/C12H14O4/c1-3-10-5-4-6-11(7-10)16-12(14)8-15-9(2)13/h4-7H,3,8H2,1-2H3
- InChI Key
- FMTUBNZETJPNHI-UHFFFAOYSA-N
- Formula
- C12H14O4
- SMILES
- CCc1cccc(OC(=O)COC(C)=O)c1
- Molecular Weight1
- 222.24
- 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).
- 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 | 0.6668 | Relay (1.0) Calculated Property | |
| ΔfG° | -467.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -662.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.39 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.717 | Crippen Calculated Property | |
| McVol | 171.060 | ml/mol | McGowan Calculated Property |
| Pc | 2393.53 | kPa | Joback Calculated Property |
| Inp | 1633.00 | NIST | |
| Tboil | 560.74 | K | Relay (1.0) Calculated Property |
| Tc | 759.18 | K | Relay (1.0) Calculated Property |
| Tfus | 280.69 | K | Relay (1.0) Calculated Property |
| Vc | 0.634 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [428.56; 498.72] | J/mol×K | [622.26; 829.93] | 
|
| Cp,gas | 428.56 | J/mol×K | 622.26 | Joback Calculated Property |
| Cp,gas | 442.44 | J/mol×K | 656.87 | Joback Calculated Property |
| Cp,gas | 455.45 | J/mol×K | 691.48 | Joback Calculated Property |
| Cp,gas | 467.57 | J/mol×K | 726.09 | Joback Calculated Property |
| Cp,gas | 478.83 | J/mol×K | 760.70 | Joback Calculated Property |
| Cp,gas | 489.21 | J/mol×K | 795.32 | Joback Calculated Property |
| Cp,gas | 498.72 | J/mol×K | 829.93 | Joback Calculated Property |
| η | [0.0001220; 0.0019623] | Pa×s | [348.60; 622.26] |
|
| η | 0.0019623 | Pa×s | 348.60 | Joback Calculated Property |
| η | 0.0009448 | Pa×s | 394.21 | Joback Calculated Property |
| η | 0.0005294 | Pa×s | 439.82 | Joback Calculated Property |
| η | 0.0003308 | Pa×s | 485.43 | Joback Calculated Property |
| η | 0.0002240 | Pa×s | 531.04 | Joback Calculated Property |
| η | 0.0001614 | Pa×s | 576.65 | Joback Calculated Property |
| η | 0.0001220 | Pa×s | 622.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Acetoxyacetic acid, 3-ethylphenyl ester.
Sources
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