- InChI
- InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
- InChI Key
- SXIRJEDGTAKGKU-UHFFFAOYSA-N
- Formula
- C11H11NO2
- SMILES
- CCOC(=O)C(C#N)c1ccccc1
- Molecular Weight1
- 189.21
- CAS
- 4553-07-5
- Other Names
-
- Acetic acid, cyanophenyl-, ethyl ester
- Ethyl cyanophenylacetate
- Phenylcyanoacetic acid ethyl ester
- Ethyl phenylcyanoacetate
- Ethyl «alpha»-cyanophenylacetate
- Ethyl 2-cyano-2-phenylacetate
- Ethyl «alpha»-cyano-«alpha»-phenylacetate
- Ethyl ester of «alpha»-cyanobenzeneacetic acid
- 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).
- 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 | 0.5118 | Relay (1.0) Calculated Property | |
| ΔfG° | 50.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -176.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.97 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.57 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.857 | Crippen Calculated Property | |
| McVol | 150.910 | ml/mol | McGowan Calculated Property |
| Pc | 2729.71 | kPa | Joback Calculated Property |
| Tboil | 548.20 | K | NIST |
| Tc | 764.69 | K | Relay (1.0) Calculated Property |
| Tfus | 364.73 | K | Relay (1.0) Calculated Property |
| Vc | 0.529 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [372.73; 432.63] | J/mol×K | [655.69; 883.61] | 
|
| Cp,gas | 372.73 | J/mol×K | 655.69 | Joback Calculated Property |
| Cp,gas | 384.74 | J/mol×K | 693.68 | Joback Calculated Property |
| Cp,gas | 395.92 | J/mol×K | 731.66 | Joback Calculated Property |
| Cp,gas | 406.26 | J/mol×K | 769.65 | Joback Calculated Property |
| Cp,gas | 415.82 | J/mol×K | 807.64 | Joback Calculated Property |
| Cp,gas | 424.60 | J/mol×K | 845.62 | Joback Calculated Property |
| Cp,gas | 432.63 | J/mol×K | 883.61 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzeneacetic acid, «alpha»-cyano-, ethyl ester.
Sources
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