- InChI
- InChI=1S/C17H24O4/c1-5-17(6-2,15(18)20-7-3)16(19)21-12-14-10-8-9-13(4)11-14/h8-11H,5-7,12H2,1-4H3
- InChI Key
- PFTLVKPNEYWMPF-UHFFFAOYSA-N
- Formula
- C17H24O4
- SMILES
-
CCOC(=O)C(CC)(CC)C(=O)OCc1cccc
(C)c1 - Molecular Weight1
- 292.37
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7095 | Relay (1.0) Calculated Property | |
| ΔfG° | -422.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -743.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.51 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.408 | Crippen Calculated Property | |
| McVol | 241.510 | ml/mol | McGowan Calculated Property |
| Pc | 1593.62 | kPa | Joback Calculated Property |
| Inp | [1891.00; 1891.00] |
|
|
| Inp | 1891.00 | NIST | |
| Inp | 1891.00 | NIST | |
| Tboil | 593.57 | K | Relay (1.0) Calculated Property |
| Tc | 804.45 | K | Relay (1.0) Calculated Property |
| Tfus | 279.24 | K | Relay (1.0) Calculated Property |
| Vc | 0.864 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [342.62; 792.49] | 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 | -5.82600e+00 | |||
| Coefficient B | 1.49668e+00 | |||
| Coefficient C | -8.47760e-04 | |||
| Coefficient D | 1.49400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 342.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 424.18 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 496.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 560.77 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 616.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 665.17 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 706.48 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 741.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 769.67 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 792.49 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012895; 0.0000855] | Pa×s | [407.37; 656.41] |
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 | -1.38050e+01 | |||
| Coefficient B | 2.91330e+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. | 407.37 | |||
| Temperature range, max. | 656.41 | |||
| η | 0.0012895 | Pa×s | 407.37 | Calculated Property |
| η | 0.0008182 | Pa×s | 435.04 | Calculated Property |
| η | 0.0005482 | Pa×s | 462.71 | Calculated Property |
| η | 0.0003843 | Pa×s | 490.38 | Calculated Property |
| η | 0.0002798 | Pa×s | 518.05 | Calculated Property |
| η | 0.0002104 | Pa×s | 545.73 | Calculated Property |
| η | 0.0001626 | Pa×s | 573.40 | Calculated Property |
| η | 0.0001287 | Pa×s | 601.07 | Calculated Property |
| η | 0.0001040 | Pa×s | 628.74 | Calculated Property |
| η | 0.0000855 | Pa×s | 656.41 | Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, ethyl 3-methylbenzyl ester.
Sources
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