- InChI
- InChI=1S/C12H13NO2/c1-2-3-8-15-12(14)11-6-4-10(9-13)5-7-11/h4-7H,2-3,8H2,1H3
- InChI Key
- SRGVIBGHRBGAAS-UHFFFAOYSA-N
- Formula
- C12H13NO2
- SMILES
- CCCCOC(=O)c1ccc(C#N)cc1
- Molecular Weight1
- 203.24
- 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 | 0.6601 | Relay (1.0) Calculated Property | |
| ΔfG° | 52.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -210.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.92 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.515 | Crippen Calculated Property | |
| McVol | 165.000 | ml/mol | McGowan Calculated Property |
| Pc | 2419.50 | kPa | Joback Calculated Property |
| Inp | 1593.00 | NIST | |
| Tboil | 580.21 | K | Relay (1.0) Calculated Property |
| Tc | 786.00 | K | Relay (1.0) Calculated Property |
| Tfus | 321.18 | K | Relay (1.0) Calculated Property |
| Vc | 0.606 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [420.49; 482.26] | J/mol×K | [683.99; 904.34] | 
|
| Cp,gas | 420.49 | J/mol×K | 683.99 | Joback Calculated Property |
| Cp,gas | 432.73 | J/mol×K | 720.72 | Joback Calculated Property |
| Cp,gas | 444.17 | J/mol×K | 757.44 | Joback Calculated Property |
| Cp,gas | 454.83 | J/mol×K | 794.17 | Joback Calculated Property |
| Cp,gas | 464.71 | J/mol×K | 830.89 | Joback Calculated Property |
| Cp,gas | 473.85 | J/mol×K | 867.62 | Joback Calculated Property |
| Cp,gas | 482.26 | J/mol×K | 904.34 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, butyl ester.
Sources
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