- InChI
- InChI=1S/C13H16N2O2/c1-17-13(16)7-9-15(10-8-14)11-12-5-3-2-4-6-12/h2-6H,7,9-11H2,1H3
- InChI Key
- UMSPRCKJZSNNFN-UHFFFAOYSA-N
- Formula
- C13H16N2O2
- SMILES
- COC(=O)CCN(CC#N)Cc1ccccc1
- Molecular Weight1
- 232.28
- CAS
- 116558-09-9
- 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).
- 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° | 181.03 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -87.51 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.48 | kJ/mol | Joback Calculated Property |
| log10WS | -2.16 | Crippen Calculated Property | |
| logPoct/wat | 1.575 | Crippen Calculated Property | |
| McVol | 189.070 | ml/mol | McGowan Calculated Property |
| Pc | 2233.41 | kPa | Joback Calculated Property |
| Tboil | 714.33 | K | Joback Calculated Property |
| Tc | 927.62 | K | Joback Calculated Property |
| Tfus | 432.31 | K | Joback Calculated Property |
| Vc | 0.724 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [511.26; 577.41] | J/mol×K | [714.33; 927.62] | 
|
| Cp,gas | 511.26 | J/mol×K | 714.33 | Joback Calculated Property |
| Cp,gas | 524.43 | J/mol×K | 749.88 | Joback Calculated Property |
| Cp,gas | 536.70 | J/mol×K | 785.43 | Joback Calculated Property |
| Cp,gas | 548.10 | J/mol×K | 820.98 | Joback Calculated Property |
| Cp,gas | 558.65 | J/mol×K | 856.53 | Joback Calculated Property |
| Cp,gas | 568.41 | J/mol×K | 892.08 | Joback Calculated Property |
| Cp,gas | 577.41 | J/mol×K | 927.62 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl(n-cyanomethyl-n-benzyl)-beta-aminopropionate.
Sources
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