- InChI
- InChI=1S/C21H20O6/c1-13(22)15-5-9-17(10-6-15)26-19(24)21(3,4)20(25)27-18-11-7-16(8-12-18)14(2)23/h5-12H,1-4H3
- InChI Key
- ILIGCXNRWFKBSV-UHFFFAOYSA-N
- Formula
- C21H20O6
- SMILES
-
CC(=O)c1ccc(OC(=O)C(C)(C)C(=O)
Oc2ccc(C(C)=O)cc2)cc1 - Molecular Weight1
- 368.38
- 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).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- 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 | 0.8798 | Relay (1.0) Calculated Property | |
| ΔfG° | -544.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -893.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 114.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.69 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.629 | Crippen Calculated Property | |
| McVol | 277.250 | ml/mol | McGowan Calculated Property |
| Pc | 1670.06 | kPa | Joback Calculated Property |
| Inp | [2936.00; 2936.00] |
|
|
| Inp | 2936.00 | NIST | |
| Inp | 2936.00 | NIST | |
| Tboil | 663.14 | K | Relay (1.0) Calculated Property |
| Tc | 957.43 | K | Relay (1.0) Calculated Property |
| Tfus | 400.00 | K | Relay (1.0) Calculated Property |
| Vc | 1.012 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [374.62; 855.33] | 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 | -1.43500e+01 | |||
| Coefficient B | 1.68228e+00 | |||
| Coefficient C | -9.92120e-04 | |||
| Coefficient D | 1.79520e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 374.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 464.58 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 544.08 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 613.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 673.95 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 725.47 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 768.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 804.51 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 833.16 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 855.33 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003051; 0.0000457] | Pa×s | [591.25; 842.40] |
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 | -1.44619e+01 | |||
| Coefficient B | 3.76448e+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. | 591.25 | |||
| Temperature range, max. | 842.40 | |||
| η | 0.0003051 | Pa×s | 591.25 | Calculated Property |
| η | 0.0002290 | Pa×s | 619.16 | Calculated Property |
| η | 0.0001762 | Pa×s | 647.06 | Calculated Property |
| η | 0.0001385 | Pa×s | 674.97 | Calculated Property |
| η | 0.0001110 | Pa×s | 702.87 | Calculated Property |
| η | 0.0000905 | Pa×s | 730.78 | Calculated Property |
| η | 0.0000748 | Pa×s | 758.69 | Calculated Property |
| η | 0.0000628 | Pa×s | 786.59 | Calculated Property |
| η | 0.0000533 | Pa×s | 814.50 | Calculated Property |
| η | 0.0000457 | Pa×s | 842.40 | Calculated Property |
Similar Compounds
Find more compounds similar to Dimethylmalonic acid, di(4-acetylphenyl) ester.
Sources
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