- InChI
- InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(6)9/h1H2,(H3,6,7,8,9)
- InChI Key
- QJGRPCPCQQPZLZ-UHFFFAOYSA-N
- Formula
- C4H5N3O2
- SMILES
- N#CCC(=O)NC(N)=O
- Molecular Weight1
- 127.10
- Other Names
-
- 2-Cyanoacetylurea
- Acetamide, N-(aminocarbonyl)-2-cyano-
- Urea, (cyanoacetyl)-
- 1-(2-Cyanoacetyl)urea
- N-carbamoyl-2-cyanoacetamide
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -285.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.15 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | -0.905 | Crippen Calculated Property | |
| McVol | 91.700 | ml/mol | McGowan Calculated Property |
| Tboil | 550.21 | K | Relay (1.0) Calculated Property |
| Tfus | 468.10 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [130.12; 253.07] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 3.62510e+01 | |||
| Coefficient B | 4.00700e-01 | |||
| Coefficient C | -2.17400e-04 | |||
| Coefficient D | 3.35200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 130.12 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 152.28 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 172.07 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 189.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 204.96 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 218.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 229.63 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 239.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 246.92 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 253.07 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to CYANACETYL UREA.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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