- InChI
- InChI=1S/C13H22O4/c1-6-9-16-11(14)7-8-12(15)17-10(2)13(3,4)5/h7-8,10H,6,9H2,1-5H3/b8-7+
- InChI Key
- OWDRQADJYYYCLG-BQYQJAHWSA-N
- Formula
- C13H22O4
- SMILES
- CCCOC(=O)C=CC(=O)OC(C)C(C)(C)C
- Molecular Weight1
- 242.31
- 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 | -864.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.41 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.474 | Crippen Calculated Property | |
| McVol | 204.610 | ml/mol | McGowan Calculated Property |
| Pc | 1769.87 | kPa | Joback Calculated Property |
| Inp | [1537.00; 1537.00] |
|
|
| Inp | 1537.00 | NIST | |
| Inp | 1537.00 | NIST | |
| Tboil | 525.00 | K | Relay (1.0) Calculated Property |
| Tc | 693.15 | K | Relay (1.0) Calculated Property |
| Tfus | 278.71 | 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 | [298.16; 677.65] | 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 | 1.55200e+00 | |||
| Coefficient B | 1.28100e+00 | |||
| Coefficient C | -7.53000e-04 | |||
| Coefficient D | 1.48100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 298.16 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 367.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 428.18 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 481.99 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 528.96 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 569.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 604.27 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 633.54 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 657.85 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 677.65 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0057577; 0.0001164] | Pa×s | [303.27; 562.30] |
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 | -1.36268e+01 | |||
| Coefficient B | 2.56856e+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. | 303.27 | |||
| Temperature range, max. | 562.30 | |||
| η | 0.0057577 | Pa×s | 303.27 | Calculated Property |
| η | 0.0027633 | Pa×s | 332.05 | Calculated Property |
| η | 0.0014910 | Pa×s | 360.83 | Calculated Property |
| η | 0.0008812 | Pa×s | 389.61 | Calculated Property |
| η | 0.0005599 | Pa×s | 418.40 | Calculated Property |
| η | 0.0003772 | Pa×s | 447.18 | Calculated Property |
| η | 0.0002665 | Pa×s | 475.96 | Calculated Property |
| η | 0.0001959 | Pa×s | 504.74 | Calculated Property |
| η | 0.0001489 | Pa×s | 533.52 | Calculated Property |
| η | 0.0001164 | Pa×s | 562.30 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3,3-dimethylbut-2-yl propyl ester.
Sources
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