- InChI
- InChI=1S/C7H10N2O3/c1-3(2)4-5(10)8-7(12)9-6(4)11/h3-4H,1-2H3,(H2,8,9,10,11,12)
- InChI Key
- GFPIGNBQTXNNAG-UHFFFAOYSA-N
- Formula
- C7H10N2O3
- SMILES
- CC(C)C1C(=O)NC(=O)NC1=O
- Molecular Weight1
- 170.17
- CAS
- 7391-69-7
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-
- 5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- 5-isopropylbarbituric acid
- 5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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° | -162.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -476.25 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.47 | kJ/mol | Joback Calculated Property |
| log10WS | -0.85 | Crippen Calculated Property | |
| logPoct/wat | -0.375 | Crippen Calculated Property | |
| McVol | 123.300 | ml/mol | McGowan Calculated Property |
| Pc | 4316.89 | kPa | Joback Calculated Property |
| Tboil | 679.23 | K | Joback Calculated Property |
| Tc | 946.14 | K | Joback Calculated Property |
| Tfus | 575.75 | K | Joback Calculated Property |
| Vc | 0.450 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [341.13; 417.97] | J/mol×K | [679.23; 946.14] | 
|
| Cp,gas | 341.13 | J/mol×K | 679.23 | Joback Calculated Property |
| Cp,gas | 357.38 | J/mol×K | 723.71 | Joback Calculated Property |
| Cp,gas | 372.48 | J/mol×K | 768.20 | Joback Calculated Property |
| Cp,gas | 386.26 | J/mol×K | 812.68 | Joback Calculated Property |
| Cp,gas | 398.55 | J/mol×K | 857.17 | Joback Calculated Property |
| Cp,gas | 409.18 | J/mol×K | 901.65 | Joback Calculated Property |
| Cp,gas | 417.97 | J/mol×K | 946.14 | Joback Calculated Property |
| ΔvapH | 125.00 | kJ/mol | 298.15 | 5-Isopr... |
Similar Compounds
Find more compounds similar to Isopropylbarbituric acid.
Sources
- Crippen Method
- Crippen Method
- 5-Isopropylbarbituric and 2-thiobarbituric acids: An experimentaland computational study
- Joback Method
- McGowan Method
- NIST Webbook
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