- InChI
- InChI=1S/C12H22O4/c1-6-12(7-2,10(13)15-8-3)11(14)16-9(4)5/h9H,6-8H2,1-5H3
- InChI Key
- ZXADVZIAXXDCRH-UHFFFAOYSA-N
- Formula
- C12H22O4
- SMILES
- CCOC(=O)C(CC)(CC)C(=O)OC(C)C
- Molecular Weight1
- 230.30
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | 0.5878 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -918.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.43 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.308 | Crippen Calculated Property | |
| McVol | 194.820 | ml/mol | McGowan Calculated Property |
| Pc | 1837.26 | kPa | Joback Calculated Property |
| Inp | [1260.00; 1260.00] |
|
|
| Inp | 1260.00 | NIST | |
| Inp | 1260.00 | NIST | |
| Tboil | 494.48 | K | Relay (1.0) Calculated Property |
| Tc | 688.36 | K | Relay (1.0) Calculated Property |
| Tfus | 260.11 | K | Relay (1.0) Calculated Property |
| Vc | 0.712 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [290.95; 656.64] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.66430e+01 | |||
| Coefficient B | 1.16600e+00 | |||
| Coefficient C | -6.14800e-04 | |||
| Coefficient D | 8.88000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 290.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 356.13 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 414.52 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 466.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 512.05 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 551.75 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 585.77 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 614.41 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 637.94 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 656.64 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0068497; 0.0001561] | Pa×s | [297.08; 539.80] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.33926e+01 | |||
| Coefficient B | 2.49816e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 297.08 | |||
| Temperature range, max. | 539.80 | |||
| η | 0.0068497 | Pa×s | 297.08 | Calculated Property |
| η | 0.0034020 | Pa×s | 324.05 | Calculated Property |
| η | 0.0018814 | Pa×s | 351.02 | Calculated Property |
| η | 0.0011323 | Pa×s | 377.99 | Calculated Property |
| η | 0.0007291 | Pa×s | 404.96 | Calculated Property |
| η | 0.0004960 | Pa×s | 431.93 | Calculated Property |
| η | 0.0003531 | Pa×s | 458.90 | Calculated Property |
| η | 0.0002610 | Pa×s | 485.87 | Calculated Property |
| η | 0.0001992 | Pa×s | 512.84 | Calculated Property |
| η | 0.0001561 | Pa×s | 539.80 | Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, ethyl isopropyl ester.
Sources
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