- InChI
- InChI=1S/C12H20O4/c1-5-8-15-11(13)6-7-12(14)16-10(4)9(2)3/h6-7,9-10H,5,8H2,1-4H3/b7-6+
- InChI Key
- YVZBQCUKWFPQRV-VOTSOKGWSA-N
- Formula
- C12H20O4
- SMILES
- CCCOC(=O)C=CC(=O)OC(C)C(C)C
- Molecular Weight1
- 228.28
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -840.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.34 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.083 | Crippen Calculated Property | |
| McVol | 190.520 | ml/mol | McGowan Calculated Property |
| Pc | 1903.58 | kPa | Joback Calculated Property |
| Inp | 1480.00 | NIST | |
| Tboil | 517.88 | K | Relay (1.0) Calculated Property |
| Tc | 683.04 | K | Relay (1.0) Calculated Property |
| Tfus | 258.72 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [278.09; 625.13] | 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 | 2.52520e+01 | |||
| Coefficient B | 1.06608e+00 | |||
| Coefficient C | -5.30000e-04 | |||
| Coefficient D | 6.38000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 278.09 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 338.90 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 393.67 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 442.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 485.93 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 523.82 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 556.48 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 584.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 606.94 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 625.13 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0081145; 0.0001334] | Pa×s | [274.58; 545.36] |
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 | -1.30874e+01 | |||
| Coefficient B | 2.27168e+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. | 274.58 | |||
| Temperature range, max. | 545.36 | |||
| η | 0.0081145 | Pa×s | 274.58 | Calculated Property |
| η | 0.0035846 | Pa×s | 304.67 | Calculated Property |
| η | 0.0018340 | Pa×s | 334.75 | Calculated Property |
| η | 0.0010480 | Pa×s | 364.84 | Calculated Property |
| η | 0.0006522 | Pa×s | 394.92 | Calculated Property |
| η | 0.0004340 | Pa×s | 425.01 | Calculated Property |
| η | 0.0003048 | Pa×s | 455.10 | Calculated Property |
| η | 0.0002237 | Pa×s | 485.18 | Calculated Property |
| η | 0.0001702 | Pa×s | 515.27 | Calculated Property |
| η | 0.0001334 | Pa×s | 545.36 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3-methylbut-2-yl propyl ester.
Sources
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