- InChI
- InChI=1S/C17H30O4/c1-6-7-8-9-10-14(4)20-16(18)11-12-17(19)21-15(5)13(2)3/h11-15H,6-10H2,1-5H3/b12-11+
- InChI Key
- XWQMQTZUKFZXCA-VAWYXSNFSA-N
- Formula
- C17H30O4
- SMILES
-
CCCCCCC(C)OC(=O)C=CC(=O)OC(C)C
(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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -955.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.86 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.032 | Crippen Calculated Property | |
| McVol | 260.970 | ml/mol | McGowan Calculated Property |
| Inp | [1895.00; 1895.00] |
|
|
| Inp | 1895.00 | NIST | |
| Inp | 1895.00 | NIST | |
| Tboil | 556.34 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [383.84; 883.62] | 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 | 1.90250e+01 | |||
| Coefficient B | 1.54700e+00 | |||
| Coefficient C | -8.05200e-04 | |||
| Coefficient D | 1.22800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 383.84 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 470.98 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 549.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 619.22 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 681.09 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 735.33 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 782.31 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 822.43 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 856.07 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 883.63 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0058103; 0.0000760] | Pa×s | [315.93; 622.94] |
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 | -1.39485e+01 | |||
| Coefficient B | 2.78030e+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. | 315.93 | |||
| Temperature range, max. | 622.94 | |||
| η | 0.0058103 | Pa×s | 315.93 | Calculated Property |
| η | 0.0024646 | Pa×s | 350.04 | Calculated Property |
| η | 0.0012174 | Pa×s | 384.15 | Calculated Property |
| η | 0.0006747 | Pa×s | 418.27 | Calculated Property |
| η | 0.0004087 | Pa×s | 452.38 | Calculated Property |
| η | 0.0002656 | Pa×s | 486.49 | Calculated Property |
| η | 0.0001826 | Pa×s | 520.60 | Calculated Property |
| η | 0.0001315 | Pa×s | 554.72 | Calculated Property |
| η | 0.0000984 | Pa×s | 588.83 | Calculated Property |
| η | 0.0000760 | Pa×s | 622.94 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 2-octyl 3-methylbut-2-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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