- InChI
- InChI=1S/C5H12N2O/c1-4(2)3-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
- InChI Key
- MQBITTBZTXUIPN-UHFFFAOYSA-N
- Formula
- C5H12N2O
- SMILES
- CC(C)CNC(=N)O
- Molecular Weight1
- 116.16
- CAS
- 592-17-6
- Other Names
-
- 1-isobutylurea
- isobutylurea
- urea, (2-methylpropyl)-
- urea, isobutyl-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7123 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -311.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 78.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.12 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.725 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 4178.46 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 505.86 | K | Relay (1.0) Calculated Property |
| Tc | 694.21 | K | Relay (1.0) Calculated Property |
| Tfus | 380.34 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 101.10 ± 1.10 | kJ/mol | 377.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [139.85; 342.46] | 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 | -2.07590e+01 | |||
| Coefficient B | 7.03820e-01 | |||
| Coefficient C | -4.54000e-04 | |||
| Coefficient D | 1.13400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 139.85 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 176.44 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 208.66 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 236.89 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 261.49 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 282.81 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 301.20 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 317.04 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 330.67 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 342.46 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to N-isobutylurea.
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
- Thermodynamics of Solvation of Urea and Some Monosubstituted N-Alkylureas in Water at 298.15 K
- Joback Method
- McGowan Method
- NIST Webbook
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