- InChI
- InChI=1S/C21H24O6/c1-5-21(6-2,19(22)26-17-11-7-9-15(13-17)24-3)20(23)27-18-12-8-10-16(14-18)25-4/h7-14H,5-6H2,1-4H3
- InChI Key
- JYGDUBSIFOBSOT-UHFFFAOYSA-N
- Formula
- C21H24O6
- SMILES
-
CCC(CC)(C(=O)Oc1cccc(OC)c1)C(=
O)Oc1cccc(OC)c1 - Molecular Weight1
- 372.41
- 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).
- Tc : Critical 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 | -840.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.03 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.021 | Crippen Calculated Property | |
| McVol | 285.850 | ml/mol | McGowan Calculated Property |
| Inp | [2668.00; 2668.00] |
|
|
| Inp | 2668.00 | NIST | |
| Inp | 2668.00 | NIST | |
| Tboil | 675.52 | K | Relay (1.0) Calculated Property |
| Tc | 925.22 | K | Relay (1.0) Calculated Property |
| Tfus | 377.15 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [403.58; 914.29] | 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 | 2.19320e+01 | |||
| Coefficient B | 1.61188e+00 | |||
| Coefficient C | -8.07520e-04 | |||
| Coefficient D | 8.80000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 403.58 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 495.01 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 577.11 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 650.18 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 714.48 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 770.30 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 817.91 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 857.59 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 889.63 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 914.29 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0002343; 0.0000286] | Pa×s | [535.85; 788.61] |
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 | -1.49210e+01 | |||
| Coefficient B | 3.51628e+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. | 535.85 | |||
| Temperature range, max. | 788.61 | |||
| η | 0.0002343 | Pa×s | 535.85 | Calculated Property |
| η | 0.0001690 | Pa×s | 563.93 | Calculated Property |
| η | 0.0001257 | Pa×s | 592.02 | Calculated Property |
| η | 0.0000961 | Pa×s | 620.10 | Calculated Property |
| η | 0.0000751 | Pa×s | 648.19 | Calculated Property |
| η | 0.0000600 | Pa×s | 676.27 | Calculated Property |
| η | 0.0000488 | Pa×s | 704.35 | Calculated Property |
| η | 0.0000403 | Pa×s | 732.44 | Calculated Property |
| η | 0.0000337 | Pa×s | 760.52 | Calculated Property |
| η | 0.0000286 | Pa×s | 788.61 | Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, di(3-methoxyphenyl) 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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