- InChI
- InChI=1S/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22)
- InChI Key
- KCWWCWMGJOWTMY-UHFFFAOYSA-N
- Formula
- C17H14N2O3
- SMILES
-
O=C1NC(=O)N(Cc2ccccc2)C(=O)C1c
1ccccc1 - Molecular Weight1
- 294.30
- CAS
- 72846-00-5
- Other Names
-
- 1-Benzyl-5-phenylbarbituric acid
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.6519 | Relay (1.0) Calculated Property | |
| ΔfG° | 35.28 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -248.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 106.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.049 | Crippen Calculated Property | |
| McVol | 216.680 | ml/mol | McGowan Calculated Property |
| Pc | 2539.30 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 669.93 | K | Relay (1.0) Calculated Property |
| Tc | 1027.16 | K | Relay (1.0) Calculated Property |
| Tfus | 460.01 | K | Relay (1.0) Calculated Property |
| Vc | 0.763 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-.
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
- McGowan Method
- NIST Webbook
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