- InChI
- InChI=1S/C21H29NO4/c1-4-7-8-9-10-15-25-19(23)21(5-2,6-3)20(24)26-18-13-11-17(16-22)12-14-18/h11-14H,4-10,15H2,1-3H3
- InChI Key
- BJMXZXIEHGBEIP-UHFFFAOYSA-N
- Formula
- C21H29NO4
- SMILES
-
CCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1
ccc(C#N)cc1 - Molecular Weight1
- 359.46
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -103.10 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -585.18 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.77 | kJ/mol | Joback Calculated Property |
| log10WS | -5.78 | Crippen Calculated Property | |
| logPoct/wat | 4.784 | Crippen Calculated Property | |
| McVol | 299.250 | ml/mol | McGowan Calculated Property |
| Pc | 1246.85 | kPa | Joback Calculated Property |
| Inp | [2510.00; 2510.00] |
|
|
| Inp | 2510.00 | NIST | |
| Inp | 2510.00 | NIST | |
| Tboil | 962.97 | K | Joback Calculated Property |
| Tc | 1184.47 | K | Joback Calculated Property |
| Tfus | 577.10 | K | Joback Calculated Property |
| Vc | 1.167 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [960.89; 1023.64] | J/mol×K | [962.97; 1184.47] |
|
| Cp,gas | 960.89 | J/mol×K | 962.97 | Joback Calculated Property |
| Cp,gas | 974.12 | J/mol×K | 999.89 | Joback Calculated Property |
| Cp,gas | 986.17 | J/mol×K | 1036.80 | Joback Calculated Property |
| Cp,gas | 997.09 | J/mol×K | 1073.72 | Joback Calculated Property |
| Cp,gas | 1006.94 | J/mol×K | 1110.63 | Joback Calculated Property |
| Cp,gas | 1015.77 | J/mol×K | 1147.55 | Joback Calculated Property |
| Cp,gas | 1023.64 | J/mol×K | 1184.47 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, 4-cyanophenyl heptyl ester.
Sources
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