- InChI
- InChI=1S/C16H28O4/c1-7-13(11(3)4)19-15(17)9-10-16(18)20-14(8-2)12(5)6/h9-14H,7-8H2,1-6H3/b10-9+
- InChI Key
- WQXYJBHHPWLNAO-MDZDMXLPSA-N
- Formula
- C16H28O4
- SMILES
-
CCC(OC(=O)C=CC(=O)OC(CC)C(C)C)
C(C)C - Molecular Weight1
- 284.39
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point 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 | -946.23 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.43 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.498 | Crippen Calculated Property | |
| McVol | 246.880 | ml/mol | McGowan Calculated Property |
| Inp | [1759.00; 1759.00] |
|
|
| Inp | 1759.00 | NIST | |
| Inp | 1759.00 | NIST | |
| Tboil | 558.45 | K | Relay (1.0) Calculated Property |
| Tfus | 269.64 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, 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 | [362.32; 832.57] | 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 | 1.82520e+01 | |||
| Coefficient B | 1.45792e+00 | |||
| Coefficient C | -7.54000e-04 | |||
| Coefficient D | 1.10400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 362.32 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 444.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 518.47 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 584.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 642.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 693.87 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 738.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 775.65 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 807.05 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 832.57 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0108061; 0.0000781] | Pa×s | [289.66; 608.81] |
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 | -1.39316e+01 | |||
| Coefficient B | 2.72396e+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. | 289.66 | |||
| Temperature range, max. | 608.81 | |||
| η | 0.0108061 | Pa×s | 289.66 | Calculated Property |
| η | 0.0038745 | Pa×s | 325.12 | Calculated Property |
| η | 0.0016997 | Pa×s | 360.58 | Calculated Property |
| η | 0.0008642 | Pa×s | 396.04 | Calculated Property |
| η | 0.0004911 | Pa×s | 431.50 | Calculated Property |
| η | 0.0003041 | Pa×s | 466.97 | Calculated Property |
| η | 0.0002014 | Pa×s | 502.43 | Calculated Property |
| η | 0.0001409 | Pa×s | 537.89 | Calculated Property |
| η | 0.0001030 | Pa×s | 573.35 | Calculated Property |
| η | 0.0000781 | Pa×s | 608.81 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, di(2-methylpent-3-yl) ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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