- InChI
- InChI=1S/C11H12N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-3,5H,4,6H2,1H3,(H2,12,13,14,15,16)
- InChI Key
- ZQVVGVBZKRIZQO-UHFFFAOYSA-N
- Formula
- C11H12N2O3
- SMILES
-
CC1(C2=CC=CCC2)C(=O)NC(=O)NC1=
O - Molecular Weight1
- 220.22
- 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° | -49.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -359.54 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.60 | kJ/mol | Joback Calculated Property |
| log10WS | -2.36 | Crippen Calculated Property | |
| logPoct/wat | 0.635 | Crippen Calculated Property | |
| McVol | 160.200 | ml/mol | McGowan Calculated Property |
| Pc | 4036.37 | kPa | Joback Calculated Property |
| Inp | [1970.00; 1970.00] |
|
|
| Inp | 1970.00 | NIST | |
| Inp | 1970.00 | NIST | |
| Tboil | 798.95 | K | Joback Calculated Property |
| Tc | 1093.99 | K | Joback Calculated Property |
| Tfus | 685.39 | K | Joback Calculated Property |
| Vc | 0.584 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [484.83; 576.17] | J/mol×K | [798.95; 1093.99] |
|
| Cp,gas | 484.83 | J/mol×K | 798.95 | Joback Calculated Property |
| Cp,gas | 503.18 | J/mol×K | 848.12 | Joback Calculated Property |
| Cp,gas | 520.24 | J/mol×K | 897.30 | Joback Calculated Property |
| Cp,gas | 536.04 | J/mol×K | 946.47 | Joback Calculated Property |
| Cp,gas | 550.61 | J/mol×K | 995.64 | Joback Calculated Property |
| Cp,gas | 563.97 | J/mol×K | 1044.81 | Joback Calculated Property |
| Cp,gas | 576.17 | J/mol×K | 1093.99 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Hexobarbital M (OH, -H2O).
Sources
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