- InChI
- InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)
- InChI Key
- IEPXMKJNWPXDBP-UHFFFAOYSA-N
- Formula
- C12H12N2O4
- SMILES
-
CCC1(c2ccc(O)cc2)C(=O)NC(=O)NC
1=O - Molecular Weight1
- 248.23
- CAS
- 379-34-0
- Other Names
-
- Hydroxyphenobarbitone,p-
- Phenobarbital-p-hydroxy
- 4-Hydroxyphenobarbital
- 5-ethyl-5-(4'-hydroxyphenyl)barbituric acid monohydrate
- 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 | 0.7601 | Relay (1.0) Calculated Property | |
| ΔfG° | -165.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -612.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.47 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.31 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.406 | Crippen Calculated Property | |
| McVol | 175.860 | ml/mol | McGowan Calculated Property |
| Pc | 4534.68 | kPa | Joback Calculated Property |
| Inp | [2415.00; 2415.00] |
|
|
| Inp | 2415.00 | NIST | |
| Inp | 2415.00 | NIST | |
| Tboil | 629.28 | K | Relay (1.0) Calculated Property |
| Tc | 971.46 | K | Relay (1.0) Calculated Property |
| Tfus | 537.41 | K | Relay (1.0) Calculated Property |
| Vc | 0.581 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [561.26; 655.77] | J/mol×K | [901.61; 1194.26] |
|
| Cp,gas | 561.26 | J/mol×K | 901.61 | Joback Calculated Property |
| Cp,gas | 578.07 | J/mol×K | 950.38 | Joback Calculated Property |
| Cp,gas | 594.28 | J/mol×K | 999.16 | Joback Calculated Property |
| Cp,gas | 610.02 | J/mol×K | 1047.93 | Joback Calculated Property |
| Cp,gas | 625.42 | J/mol×K | 1096.71 | Joback Calculated Property |
| Cp,gas | 640.63 | J/mol×K | 1145.48 | Joback Calculated Property |
| Cp,gas | 655.77 | J/mol×K | 1194.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(4-hydroxyphenyl)-.
Sources
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