- InChI
- InChI=1S/C12H14N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-4,6H,2,5,7H2,1H3,(H2,13,14,15,16,17)
- InChI Key
- QYYZSKOKTPFFLD-UHFFFAOYSA-N
- Formula
- C12H14N2O3
- SMILES
-
CCC1(C2=CC=CCC2)C(=O)NC(=O)NC1
=O - Molecular Weight1
- 234.25
- 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° | -40.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -380.18 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.82 | kJ/mol | Joback Calculated Property |
| log10WS | -2.78 | Crippen Calculated Property | |
| logPoct/wat | 1.025 | Crippen Calculated Property | |
| McVol | 174.290 | ml/mol | McGowan Calculated Property |
| Pc | 3585.64 | kPa | Joback Calculated Property |
| Inp | 2170.00 | NIST | |
| Tboil | 821.83 | K | Joback Calculated Property |
| Tc | 1108.98 | K | Joback Calculated Property |
| Tfus | 696.66 | K | Joback Calculated Property |
| Vc | 0.639 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [540.56; 633.44] | J/mol×K | [821.83; 1108.98] | 
|
| Cp,gas | 540.56 | J/mol×K | 821.83 | Joback Calculated Property |
| Cp,gas | 559.21 | J/mol×K | 869.69 | Joback Calculated Property |
| Cp,gas | 576.55 | J/mol×K | 917.55 | Joback Calculated Property |
| Cp,gas | 592.60 | J/mol×K | 965.40 | Joback Calculated Property |
| Cp,gas | 607.41 | J/mol×K | 1013.26 | Joback Calculated Property |
| Cp,gas | 621.01 | J/mol×K | 1061.12 | Joback Calculated Property |
| Cp,gas | 633.44 | J/mol×K | 1108.98 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Cyclobarbital M (OH, -H2O).
Sources
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