- InChI
- InChI=1S/C12H14N2O4/c1-2-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14-10(12)17/h6H,2-5H2,1H3,(H2,13,14,16,17,18)
- InChI Key
- QECKKEAIYXGFLF-UHFFFAOYSA-N
- Formula
- C12H14N2O4
- SMILES
-
CCC1(C2=CC(=O)CCC2)C(=O)NC(=O)
NC1=O - Molecular Weight1
- 250.25
- CAS
- 35305-10-3
- Other Names
-
- 3'-Oxocyclobarbital
- Cyclobarbital, (3-oxo)-
- Barbituric acid, 5-ethyl-5-(3-oxo-1-cyclohexen-1-yl)-
- Cyclobarbital M (oxo)
- 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).
- 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 | 0.6291 | Relay (1.0) Calculated Property | |
| ΔfG° | -193.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -642.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.428 | Crippen Calculated Property | |
| McVol | 180.160 | ml/mol | McGowan Calculated Property |
| Pc | 3581.35 | kPa | Joback Calculated Property |
| Tboil | 614.49 | K | Relay (1.0) Calculated Property |
| Tc | 921.94 | K | Relay (1.0) Calculated Property |
| Tfus | 499.92 | K | Relay (1.0) Calculated Property |
| Vc | 0.603 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [596.20; 675.88] | J/mol×K | [890.49; 1183.07] | 
|
| Cp,gas | 596.20 | J/mol×K | 890.49 | Joback Calculated Property |
| Cp,gas | 614.08 | J/mol×K | 939.25 | Joback Calculated Property |
| Cp,gas | 630.18 | J/mol×K | 988.02 | Joback Calculated Property |
| Cp,gas | 644.45 | J/mol×K | 1036.78 | Joback Calculated Property |
| Cp,gas | 656.86 | J/mol×K | 1085.54 | Joback Calculated Property |
| Cp,gas | 667.35 | J/mol×K | 1134.30 | Joback Calculated Property |
| Cp,gas | 675.88 | J/mol×K | 1183.07 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Ethyl-5-(3-oxy-1-cyclohexenyl)-hexahydropyrimidin-2,4,6-trione.
Sources
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