- InChI
- InChI=1S/C13H22O4/c1-5-9-16-12(14)7-8-13(15)17-11(6-2)10(3)4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+
- InChI Key
- RUIRBMCGUFVVHS-BQYQJAHWSA-N
- Formula
- C13H22O4
- SMILES
- CCCOC(=O)C=CC(=O)OC(CC)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 | -859.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.53 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.474 | Crippen Calculated Property | |
| McVol | 204.610 | ml/mol | McGowan Calculated Property |
| Pc | 1753.60 | kPa | Joback Calculated Property |
| Inp | [1566.00; 1566.00] |
|
|
| Inp | 1566.00 | NIST | |
| Inp | 1566.00 | NIST | |
| Tboil | 537.28 | K | Relay (1.0) Calculated Property |
| Tc | 698.21 | K | Relay (1.0) Calculated Property |
| Tfus | 247.69 | 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 | [299.30; 676.72] | 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 | 2.43430e+01 | |||
| Coefficient B | 1.16108e+00 | |||
| Coefficient C | -5.84400e-04 | |||
| Coefficient D | 7.57000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 299.30 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 365.32 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 424.75 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 477.85 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 524.85 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 565.98 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 601.50 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 631.64 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 656.63 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 676.72 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0070816; 0.0001230] | Pa×s | [285.85; 560.14] |
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 | -1.32268e+01 | |||
| Coefficient B | 2.36584e+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. | 285.85 | |||
| Temperature range, max. | 560.14 | |||
| η | 0.0070816 | Pa×s | 285.85 | Calculated Property |
| η | 0.0031902 | Pa×s | 316.33 | Calculated Property |
| η | 0.0016534 | Pa×s | 346.80 | Calculated Property |
| η | 0.0009529 | Pa×s | 377.28 | Calculated Property |
| η | 0.0005963 | Pa×s | 407.76 | Calculated Property |
| η | 0.0003983 | Pa×s | 438.24 | Calculated Property |
| η | 0.0002804 | Pa×s | 468.71 | Calculated Property |
| η | 0.0002060 | Pa×s | 499.19 | Calculated Property |
| η | 0.0001569 | Pa×s | 529.67 | Calculated Property |
| η | 0.0001230 | Pa×s | 560.14 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 2-methylpent-3-yl propyl ester.
Sources
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