- InChI
- InChI=1S/C18H15NO4/c1-2-10-22-17(20)14-4-3-5-15(11-14)18(21)23-16-8-6-13(12-19)7-9-16/h3-9,11H,2,10H2,1H3
- InChI Key
- BGYBSNFHMHLZED-UHFFFAOYSA-N
- Formula
- C18H15NO4
- SMILES
-
CCCOC(=O)c1cccc(C(=O)Oc2ccc(C#
N)cc2)c1 - Molecular Weight1
- 309.32
- 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° | -28.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -289.45 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 36.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.33 | kJ/mol | Joback Calculated Property |
| log10WS | -4.99 | Crippen Calculated Property | |
| logPoct/wat | 3.344 | Crippen Calculated Property | |
| McVol | 233.220 | ml/mol | McGowan Calculated Property |
| Pc | 1980.59 | kPa | Joback Calculated Property |
| Inp | [2714.00; 2714.00] |
|
|
| Inp | 2714.00 | NIST | |
| Inp | 2714.00 | NIST | |
| Tboil | 929.22 | K | Joback Calculated Property |
| Tc | 1169.24 | K | Joback Calculated Property |
| Tfus | 579.81 | K | Joback Calculated Property |
| Vc | 0.901 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [679.30; 721.85] | J/mol×K | [929.22; 1169.24] |
|
| Cp,gas | 679.30 | J/mol×K | 929.22 | Joback Calculated Property |
| Cp,gas | 689.42 | J/mol×K | 969.22 | Joback Calculated Property |
| Cp,gas | 698.29 | J/mol×K | 1009.23 | Joback Calculated Property |
| Cp,gas | 705.94 | J/mol×K | 1049.23 | Joback Calculated Property |
| Cp,gas | 712.40 | J/mol×K | 1089.23 | Joback Calculated Property |
| Cp,gas | 717.70 | J/mol×K | 1129.23 | Joback Calculated Property |
| Cp,gas | 721.85 | J/mol×K | 1169.24 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, 4-cyanophenyl propyl ester.
Sources
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