- InChI
- InChI=1S/C17H15NO3/c1-12(2)20-15-5-3-4-6-16(15)21-17(19)14-9-7-13(11-18)8-10-14/h3-10,12H,1-2H3
- InChI Key
- SJIOOBQMRVGMGT-UHFFFAOYSA-N
- Formula
- C17H15NO3
- SMILES
-
CC(C)Oc1ccccc1OC(=O)c1ccc(C#N)
cc1 - Molecular Weight1
- 281.31
- 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 | 0.7476 | Relay (1.0) Calculated Property | |
| ΔfG° | 89.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -222.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.565 | Crippen Calculated Property | |
| McVol | 217.560 | ml/mol | McGowan Calculated Property |
| Pc | 2054.89 | kPa | Joback Calculated Property |
| Inp | 1996.40 | NIST | |
| Tboil | 641.54 | K | Relay (1.0) Calculated Property |
| Tc | 902.50 | K | Relay (1.0) Calculated Property |
| Tfus | 374.09 | K | Relay (1.0) Calculated Property |
| Vc | 0.797 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [617.50; 672.56] | J/mol×K | [852.03; 1093.45] | 
|
| Cp,gas | 617.50 | J/mol×K | 852.03 | Joback Calculated Property |
| Cp,gas | 629.68 | J/mol×K | 892.27 | Joback Calculated Property |
| Cp,gas | 640.63 | J/mol×K | 932.50 | Joback Calculated Property |
| Cp,gas | 650.36 | J/mol×K | 972.74 | Joback Calculated Property |
| Cp,gas | 658.91 | J/mol×K | 1012.98 | Joback Calculated Property |
| Cp,gas | 666.30 | J/mol×K | 1053.22 | Joback Calculated Property |
| Cp,gas | 672.56 | J/mol×K | 1093.45 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, 2-isopropoxyphenyl ester.
Sources
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