- InChI
- InChI=1S/C10H12N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3H,1,4-5H2,2H3,(H2,11,12,14,15,16)
- InChI Key
- NUGVFEZFAAGPMS-UHFFFAOYSA-N
- Formula
- C10H12N2O4
- SMILES
-
C=CCC1(CC(C)=O)C(=O)NC(=O)NC1=
O - Molecular Weight1
- 224.21
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -181.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -504.80 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.47 | kJ/mol | Joback Calculated Property |
| log10WS | -1.48 | Crippen Calculated Property | |
| logPoct/wat | -0.106 | Crippen Calculated Property | |
| McVol | 162.840 | ml/mol | McGowan Calculated Property |
| Pc | 3594.25 | kPa | Joback Calculated Property |
| Inp | [1795.00; 1795.00] |
|
|
| Inp | 1795.00 | NIST | |
| Inp | 1795.00 | NIST | |
| Tboil | 799.10 | K | Joback Calculated Property |
| Tc | 1061.51 | K | Joback Calculated Property |
| Tfus | 696.63 | K | Joback Calculated Property |
| Vc | 0.609 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [483.30; 564.06] | J/mol×K | [799.10; 1061.51] |
|
| Cp,gas | 483.30 | J/mol×K | 799.10 | Joback Calculated Property |
| Cp,gas | 499.00 | J/mol×K | 842.83 | Joback Calculated Property |
| Cp,gas | 513.78 | J/mol×K | 886.57 | Joback Calculated Property |
| Cp,gas | 527.67 | J/mol×K | 930.30 | Joback Calculated Property |
| Cp,gas | 540.68 | J/mol×K | 974.04 | Joback Calculated Property |
| Cp,gas | 552.80 | J/mol×K | 1017.77 | Joback Calculated Property |
| Cp,gas | 564.06 | J/mol×K | 1061.51 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Brallobarbital M (des-Br, OH).
Sources
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