- InChI
- InChI=1S/C7H12O4/c1-4(2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)
- InChI Key
- RKAFKUROUOLPOL-UHFFFAOYSA-N
- Formula
- C7H12O4
- SMILES
- CC(C)C(CC(=O)O)C(=O)O
- Molecular Weight1
- 160.17
- CAS
- 2338-45-6
- 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).
- 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 | 0.7720 | Relay (1.0) Calculated Property | |
| ΔfG° | -528.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -864.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.23 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.75 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.818 | Crippen Calculated Property | |
| McVol | 124.370 | ml/mol | McGowan Calculated Property |
| Pc | 4088.15 | kPa | Joback Calculated Property |
| Tboil | 487.86 | K | Relay (1.0) Calculated Property |
| Tc | 718.46 | K | Relay (1.0) Calculated Property |
| Tfus | 378.98 | K | Relay (1.0) Calculated Property |
| Vc | 0.420 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [325.42; 368.22] | J/mol×K | [650.78; 829.04] | 
|
| Cp,gas | 325.42 | J/mol×K | 650.78 | Joback Calculated Property |
| Cp,gas | 333.56 | J/mol×K | 680.49 | Joback Calculated Property |
| Cp,gas | 341.29 | J/mol×K | 710.20 | Joback Calculated Property |
| Cp,gas | 348.61 | J/mol×K | 739.91 | Joback Calculated Property |
| Cp,gas | 355.53 | J/mol×K | 769.62 | Joback Calculated Property |
| Cp,gas | 362.06 | J/mol×K | 799.33 | Joback Calculated Property |
| Cp,gas | 368.22 | J/mol×K | 829.04 | Joback Calculated Property |
| η | [0.0000261; 0.0124729] | Pa×s | [360.15; 650.78] |
|
| η | 0.0124729 | Pa×s | 360.15 | Joback Calculated Property |
| η | 0.0024239 | Pa×s | 408.59 | Joback Calculated Property |
| η | 0.0006666 | Pa×s | 457.03 | Joback Calculated Property |
| η | 0.0002348 | Pa×s | 505.46 | Joback Calculated Property |
| η | 0.0000992 | Pa×s | 553.90 | Joback Calculated Property |
| η | 0.0000482 | Pa×s | 602.34 | Joback Calculated Property |
| η | 0.0000261 | Pa×s | 650.78 | Joback Calculated Property |
Similar Compounds
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Sources
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