- InChI
- InChI=1S/C19H17NO4/c1-13(2)12-23-18(21)15-4-3-5-16(10-15)19(22)24-17-8-6-14(11-20)7-9-17/h3-10,13H,12H2,1-2H3
- InChI Key
- XCGVXXUUHUSSIB-UHFFFAOYSA-N
- Formula
- C19H17NO4
- SMILES
-
CC(C)COC(=O)c1cccc(C(=O)Oc2ccc
(C#N)cc2)c1 - Molecular Weight1
- 323.34
- 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° | -22.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -315.37 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.17 | kJ/mol | Joback Calculated Property |
| log10WS | -5.17 | Crippen Calculated Property | |
| logPoct/wat | 3.590 | Crippen Calculated Property | |
| McVol | 247.310 | ml/mol | McGowan Calculated Property |
| Pc | 1834.11 | kPa | Joback Calculated Property |
| Inp | 2765.00 | NIST | |
| Tboil | 951.66 | K | Joback Calculated Property |
| Tc | 1192.50 | K | Joback Calculated Property |
| Tfus | 576.08 | K | Joback Calculated Property |
| Vc | 0.952 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [736.24; 778.94] | J/mol×K | [951.66; 1192.50] | 
|
| Cp,gas | 736.24 | J/mol×K | 951.66 | Joback Calculated Property |
| Cp,gas | 746.54 | J/mol×K | 991.80 | Joback Calculated Property |
| Cp,gas | 755.52 | J/mol×K | 1031.94 | Joback Calculated Property |
| Cp,gas | 763.22 | J/mol×K | 1072.08 | Joback Calculated Property |
| Cp,gas | 769.67 | J/mol×K | 1112.22 | Joback Calculated Property |
| Cp,gas | 774.90 | J/mol×K | 1152.36 | Joback Calculated Property |
| Cp,gas | 778.94 | J/mol×K | 1192.50 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, 4-cyanophenyl isobutyl ester.
Sources
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