- InChI
- InChI=1S/C5H7NO/c1-2-5(3-6)4-7/h2,7H,4H2,1H3/b5-2-
- InChI Key
- KVPZUICDNYJQMU-DJWKRKHSSA-N
- Formula
- C5H7NO
- SMILES
- CC=C(C#N)CO
- Molecular Weight1
- 97.12
- CAS
- 139443-52-0
- 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 | 0.5705 | Relay (1.0) Calculated Property | |
| ΔfG° | 59.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -34.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.68 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.23 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.449 | Crippen Calculated Property | |
| McVol | 84.260 | ml/mol | McGowan Calculated Property |
| Pc | 4036.37 | kPa | Joback Calculated Property |
| Inp | [1006.90; 1006.90] |
|
|
| Inp | 1006.90 | NIST | |
| Inp | 1006.90 | NIST | |
| Tboil | 471.22 | K | Relay (1.0) Calculated Property |
| Tc | 708.17 | K | Relay (1.0) Calculated Property |
| Tfus | 246.90 | K | Relay (1.0) Calculated Property |
| Vc | 0.297 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [172.23; 205.94] | J/mol×K | [512.10; 705.29] |
|
| Cp,gas | 172.23 | J/mol×K | 512.10 | Joback Calculated Property |
| Cp,gas | 178.66 | J/mol×K | 544.30 | Joback Calculated Property |
| Cp,gas | 184.73 | J/mol×K | 576.50 | Joback Calculated Property |
| Cp,gas | 190.48 | J/mol×K | 608.69 | Joback Calculated Property |
| Cp,gas | 195.91 | J/mol×K | 640.89 | Joback Calculated Property |
| Cp,gas | 201.06 | J/mol×K | 673.09 | Joback Calculated Property |
| Cp,gas | 205.94 | J/mol×K | 705.29 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-(Hydroxymethyl)but-2-enenitrile.
Sources
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