- InChI
- InChI=1S/C16H26O4/c1-4-5-6-7-12-19-15(17)10-11-16(18)20-13-8-9-14(2)3/h5-6,10-11,14H,4,7-9,12-13H2,1-3H3/b6-5+,11-10+
- InChI Key
- MRRWQERSRCFCQB-RINXSNKBSA-N
- Formula
- C16H26O4
- SMILES
- CCC=CCCOC(=O)C=CC(=O)OCCCC(C)C
- Molecular Weight1
- 282.38
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -838.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 42.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.68 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.421 | Crippen Calculated Property | |
| McVol | 242.580 | ml/mol | McGowan Calculated Property |
| Inp | [1940.00; 1940.00] |
|
|
| Inp | 1940.00 | NIST | |
| Inp | 1940.00 | NIST | |
| Tboil | 575.67 | K | Relay (1.0) Calculated Property |
| Tfus | 240.51 | 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 | [349.26; 800.38] | 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 | 9.11600e+00 | |||
| Coefficient B | 1.46016e+00 | |||
| Coefficient C | -8.28200e-04 | |||
| Coefficient D | 1.59300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 349.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 429.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 500.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 563.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 618.98 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 667.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 709.28 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 745.06 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 775.25 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 800.38 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0031068; 0.0000836] | Pa×s | [329.58; 611.11] |
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 | -1.36227e+01 | |||
| Coefficient B | 2.58674e+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. | 329.58 | |||
| Temperature range, max. | 611.11 | |||
| η | 0.0031068 | Pa×s | 329.58 | Calculated Property |
| η | 0.0015734 | Pa×s | 360.86 | Calculated Property |
| η | 0.0008882 | Pa×s | 392.14 | Calculated Property |
| η | 0.0005456 | Pa×s | 423.42 | Calculated Property |
| η | 0.0003584 | Pa×s | 454.70 | Calculated Property |
| η | 0.0002485 | Pa×s | 485.98 | Calculated Property |
| η | 0.0001801 | Pa×s | 517.27 | Calculated Property |
| η | 0.0001354 | Pa×s | 548.55 | Calculated Property |
| η | 0.0001050 | Pa×s | 579.83 | Calculated Property |
| η | 0.0000836 | Pa×s | 611.11 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, isohexyl trans-hex-3-enyl 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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