- InChI
- InChI=1S/C10H13BrN2O4/c1-5(11)3-10(4-6(2)14)7(15)12-9(17)13-8(10)16/h6,14H,1,3-4H2,2H3,(H2,12,13,15,16,17)
- InChI Key
- HXQWYZCJEPDVCB-UHFFFAOYSA-N
- Formula
- C10H13BrN2O4
- SMILES
-
C=C(Br)CC1(CC(C)O)C(=O)NC(=O)N
C1=O - Molecular Weight1
- 305.12
- 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° | -185.72 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -533.19 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.52 | kJ/mol | Joback Calculated Property |
| log10WS | -2.50 | Crippen Calculated Property | |
| logPoct/wat | 0.408 | Crippen Calculated Property | |
| McVol | 184.640 | ml/mol | McGowan Calculated Property |
| Pc | 4124.99 | kPa | Joback Calculated Property |
| Inp | 2040.00 | NIST | |
| Tboil | 903.01 | K | Joback Calculated Property |
| Tc | 1155.76 | K | Joback Calculated Property |
| Tfus | 738.36 | K | Joback Calculated Property |
| Vc | 0.678 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [556.77; 628.11] | J/mol×K | [903.01; 1155.76] | 
|
| Cp,gas | 556.77 | J/mol×K | 903.01 | Joback Calculated Property |
| Cp,gas | 570.36 | J/mol×K | 945.14 | Joback Calculated Property |
| Cp,gas | 583.22 | J/mol×K | 987.26 | Joback Calculated Property |
| Cp,gas | 595.39 | J/mol×K | 1029.39 | Joback Calculated Property |
| Cp,gas | 606.91 | J/mol×K | 1071.51 | Joback Calculated Property |
| Cp,gas | 617.81 | J/mol×K | 1113.64 | Joback Calculated Property |
| Cp,gas | 628.11 | J/mol×K | 1155.76 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Brallobarbital M (OH).
Sources
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