- InChI
- InChI=1S/C17H22O6/c1-4-5-6-11-22-16(18)9-10-17(19)23-13-7-8-14(20-2)15(12-13)21-3/h7-10,12H,4-6,11H2,1-3H3/b10-9+
- InChI Key
- ZPJSIRPMCHFOFI-MDZDMXLPSA-N
- Formula
- C17H22O6
- SMILES
-
CCCCCOC(=O)C=CC(=O)Oc1ccc(OC)c
(OC)c1 - Molecular Weight1
- 322.35
- 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).
- 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 | -934.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 44.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.26 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.899 | Crippen Calculated Property | |
| McVol | 248.950 | ml/mol | McGowan Calculated Property |
| Inp | [2475.00; 2475.00] |
|
|
| Inp | 2475.00 | NIST | |
| Inp | 2475.00 | NIST | |
| Tboil | 623.27 | K | Relay (1.0) Calculated Property |
| Tfus | 336.68 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [363.44; 794.40] | 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 | 6.97640e+01 | |||
| Coefficient B | 1.20496e+00 | |||
| Coefficient C | -4.70720e-04 | |||
| Coefficient D | -9.60000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 363.44 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 436.71 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 503.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 564.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 618.75 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 666.74 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 708.33 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 743.49 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 772.19 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 794.40 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0004453; 0.0000530] | Pa×s | [456.85; 694.60] |
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 | -1.39373e+01 | |||
| Coefficient B | 2.84192e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 456.85 | |||
| Temperature range, max. | 694.60 | |||
| η | 0.0004453 | Pa×s | 456.85 | Calculated Property |
| η | 0.0003170 | Pa×s | 483.27 | Calculated Property |
| η | 0.0002337 | Pa×s | 509.68 | Calculated Property |
| η | 0.0001776 | Pa×s | 536.10 | Calculated Property |
| η | 0.0001384 | Pa×s | 562.52 | Calculated Property |
| η | 0.0001104 | Pa×s | 588.93 | Calculated Property |
| η | 0.0000897 | Pa×s | 615.35 | Calculated Property |
| η | 0.0000742 | Pa×s | 641.77 | Calculated Property |
| η | 0.0000623 | Pa×s | 668.19 | Calculated Property |
| η | 0.0000530 | Pa×s | 694.60 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3,4-dimethoxyphenyl pentyl 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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