- InChI
- InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3
- InChI Key
- MIHRVXYXORIINI-UHFFFAOYSA-N
- Formula
- C6H9NO2
- SMILES
- CCOC(=O)C(C)C#N
- Molecular Weight1
- 127.14
- CAS
- 1572-99-2
- Other Names
-
- 2-Cyanopropionic acid ethyl ester
- Ethyl 2-cyanopropanoate
- Propanoic acid, 2-cyano-, ethyl ester
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°liquid : Liquid phase 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 | 0.4534 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -3276.80 ± 0.29 | kJ/mol | NIST |
| ΔfG° | -103.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -311.96 ± 0.63 | kJ/mol | NIST |
| ΔfH°liquid | -370.54 ± 0.54 | kJ/mol | NIST |
| ΔfusH° | 12.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [58.58; 58.60] | kJ/mol |
|
| ΔvapH° | 58.58 ± 0.29 | kJ/mol | NIST |
| ΔvapH° | 58.60 ± 0.30 | kJ/mol | NIST |
| IE | 10.54 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.54 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.709 | Crippen Calculated Property | |
| McVol | 104.220 | ml/mol | McGowan Calculated Property |
| Pc | 3210.04 | kPa | Joback Calculated Property |
| Tboil | 465.74 | K | Relay (1.0) Calculated Property |
| Tc | 624.00 | K | Relay (1.0) Calculated Property |
| Tfus | 311.51 | K | Relay (1.0) Calculated Property |
| Vc | 0.387 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [223.62; 270.68] | J/mol×K | [514.61; 716.89] |
|
| Cp,gas | 223.62 | J/mol×K | 514.61 | Joback Calculated Property |
| Cp,gas | 232.39 | J/mol×K | 548.32 | Joback Calculated Property |
| Cp,gas | 240.80 | J/mol×K | 582.04 | Joback Calculated Property |
| Cp,gas | 248.83 | J/mol×K | 615.75 | Joback Calculated Property |
| Cp,gas | 256.49 | J/mol×K | 649.47 | Joback Calculated Property |
| Cp,gas | 263.78 | J/mol×K | 683.18 | Joback Calculated Property |
| Cp,gas | 270.68 | J/mol×K | 716.89 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Ethyl 2-cyanopropionate.
Sources
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