- InChI
- InChI=1S/C16H13NO2/c17-12-14-6-9-15(10-7-14)19-16(18)11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11H2
- InChI Key
- IAMZBAJGBSDDJE-UHFFFAOYSA-N
- Formula
- C16H13NO2
- SMILES
- N#Cc1ccc(OC(=O)CCc2ccccc2)cc1
- Molecular Weight1
- 251.28
- 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° | 198.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 8.10 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.06 | kJ/mol | Joback Calculated Property |
| log10WS | -4.17 | Crippen Calculated Property | |
| logPoct/wat | 3.096 | Crippen Calculated Property | |
| McVol | 197.600 | ml/mol | McGowan Calculated Property |
| Pc | 2298.11 | kPa | Joback Calculated Property |
| Inp | 2115.00 | NIST | |
| Tboil | 802.19 | K | Joback Calculated Property |
| Tc | 1046.14 | K | Joback Calculated Property |
| Tfus | 472.59 | K | Joback Calculated Property |
| Vc | 0.765 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [538.67; 597.03] | J/mol×K | [802.19; 1046.14] | 
|
| Cp,gas | 538.67 | J/mol×K | 802.19 | Joback Calculated Property |
| Cp,gas | 551.02 | J/mol×K | 842.85 | Joback Calculated Property |
| Cp,gas | 562.25 | J/mol×K | 883.51 | Joback Calculated Property |
| Cp,gas | 572.41 | J/mol×K | 924.17 | Joback Calculated Property |
| Cp,gas | 581.55 | J/mol×K | 964.82 | Joback Calculated Property |
| Cp,gas | 589.74 | J/mol×K | 1005.48 | Joback Calculated Property |
| Cp,gas | 597.03 | J/mol×K | 1046.14 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Phenylpropionic acid, 4-cyanophenyl ester.
Sources
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