- InChI
- InChI=1S/C11H14N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4-5H,1,6H2,2-3H3,(H2,12,13,14,15,16)/b7-5+
- InChI Key
- WPIQHWSPEILYJT-FNORWQNLSA-N
- Formula
- C11H14N2O3
- SMILES
-
C=CCC1(C(C)=CC)C(=O)NC(=O)NC1=
O - Molecular Weight1
- 222.24
- 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° | 27.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -305.43 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.98 | kJ/mol | Joback Calculated Property |
| log10WS | -2.47 | Crippen Calculated Property | |
| logPoct/wat | 0.881 | Crippen Calculated Property | |
| McVol | 171.060 | ml/mol | McGowan Calculated Property |
| Pc | 3191.93 | kPa | Joback Calculated Property |
| Inp | [1970.00; 1970.00] |
|
|
| Inp | 1970.00 | NIST | |
| Inp | 1970.00 | NIST | |
| Tboil | 772.15 | K | Joback Calculated Property |
| Tc | 1038.87 | K | Joback Calculated Property |
| Tfus | 638.93 | K | Joback Calculated Property |
| Vc | 0.639 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [498.76; 591.50] | J/mol×K | [772.15; 1038.87] |
|
| Cp,gas | 498.76 | J/mol×K | 772.15 | Joback Calculated Property |
| Cp,gas | 516.29 | J/mol×K | 816.60 | Joback Calculated Property |
| Cp,gas | 532.93 | J/mol×K | 861.06 | Joback Calculated Property |
| Cp,gas | 548.72 | J/mol×K | 905.51 | Joback Calculated Property |
| Cp,gas | 563.72 | J/mol×K | 949.97 | Joback Calculated Property |
| Cp,gas | 577.96 | J/mol×K | 994.42 | Joback Calculated Property |
| Cp,gas | 591.50 | J/mol×K | 1038.87 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Secobarbital M (OH, -H2O).
Sources
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