- InChI
- InChI=1S/C17H30O4/c1-5-7-10-15(6-2)21-17(19)12-11-16(18)20-13-8-9-14(3)4/h11-12,14-15H,5-10,13H2,1-4H3/b12-11+
- InChI Key
- KTAIWIVXNMHJFR-VAWYXSNFSA-N
- Formula
- C17H30O4
- SMILES
-
CCCCC(CC)OC(=O)C=CC(=O)OCCCC(C
)C - Molecular Weight1
- 298.42
- 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 | -946.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.29 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.034 | Crippen Calculated Property | |
| McVol | 260.970 | ml/mol | McGowan Calculated Property |
| Inp | [1936.00; 1936.00] |
|
|
| Inp | 1936.00 | NIST | |
| Inp | 1936.00 | NIST | |
| Tboil | 576.54 | K | Relay (1.0) Calculated Property |
| Tfus | 237.51 | 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 | [384.16; 883.09] | 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 | 2.07070e+01 | |||
| Coefficient B | 1.54108e+00 | |||
| Coefficient C | -8.02000e-04 | |||
| Coefficient D | 1.23300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 384.16 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 470.99 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 549.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 618.77 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 680.49 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 734.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 781.57 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 821.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 855.41 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 883.09 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0039767; 0.0000825] | Pa×s | [330.93; 621.70] |
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 | -1.38145e+01 | |||
| Coefficient B | 2.74248e+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. | 330.93 | |||
| Temperature range, max. | 621.70 | |||
| η | 0.0039767 | Pa×s | 330.93 | Calculated Property |
| η | 0.0019029 | Pa×s | 363.24 | Calculated Property |
| η | 0.0010270 | Pa×s | 395.55 | Calculated Property |
| η | 0.0006084 | Pa×s | 427.85 | Calculated Property |
| η | 0.0003879 | Pa×s | 460.16 | Calculated Property |
| η | 0.0002624 | Pa×s | 492.47 | Calculated Property |
| η | 0.0001862 | Pa×s | 524.78 | Calculated Property |
| η | 0.0001375 | Pa×s | 557.08 | Calculated Property |
| η | 0.0001050 | Pa×s | 589.39 | Calculated Property |
| η | 0.0000825 | Pa×s | 621.70 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3-heptyl isohexyl 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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