- InChI
- InChI=1S/C21H18N2O4/c1-3-21(4-2,19(24)26-17-9-5-15(13-22)6-10-17)20(25)27-18-11-7-16(14-23)8-12-18/h5-12H,3-4H2,1-2H3
- InChI Key
- BDBABQHKCDQJKI-UHFFFAOYSA-N
- Formula
- C21H18N2O4
- SMILES
-
CCC(CC)(C(=O)Oc1ccc(C#N)cc1)C(
=O)Oc1ccc(C#N)cc1 - Molecular Weight1
- 362.38
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | 0.8652 | Relay (1.0) Calculated Property | |
| ΔfG° | 132.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -310.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 121.69 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.00 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.57 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.747 | Crippen Calculated Property | |
| McVol | 276.870 | ml/mol | McGowan Calculated Property |
| Pc | 1548.78 | kPa | Joback Calculated Property |
| Inp | [2958.00; 2958.00] |
|
|
| Inp | 2958.00 | NIST | |
| Inp | 2958.00 | NIST | |
| Tboil | 691.50 | K | Relay (1.0) Calculated Property |
| Tc | 979.16 | K | Relay (1.0) Calculated Property |
| Tfus | 413.76 | K | Relay (1.0) Calculated Property |
| Vc | 0.964 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [850.30; 878.91] | J/mol×K | [1096.71; 1352.81] |
|
| Cp,gas | 850.30 | J/mol×K | 1096.71 | Joback Calculated Property |
| Cp,gas | 857.64 | J/mol×K | 1139.39 | Joback Calculated Property |
| Cp,gas | 863.84 | J/mol×K | 1182.08 | Joback Calculated Property |
| Cp,gas | 868.99 | J/mol×K | 1224.76 | Joback Calculated Property |
| Cp,gas | 873.16 | J/mol×K | 1267.44 | Joback Calculated Property |
| Cp,gas | 876.44 | J/mol×K | 1310.13 | Joback Calculated Property |
| Cp,gas | 878.91 | J/mol×K | 1352.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, di(4-cyanophenyl) ester.
Sources
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