- InChI
- InChI=1S/C13H16N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h5,7-8H,2-4,6H2,1H3,(H2,14,15,16,17,18)
- InChI Key
- IYKIYSHDMFBWDO-UHFFFAOYSA-N
- Formula
- C13H16N2O3
- SMILES
-
CCC1(C2=CCCCC=C2)C(=O)NC(=O)NC
1=O - Molecular Weight1
- 248.28
- 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° | -44.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -406.98 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.22 | kJ/mol | Joback Calculated Property |
| log10WS | -3.20 | Crippen Calculated Property | |
| logPoct/wat | 1.415 | Crippen Calculated Property | |
| McVol | 188.380 | ml/mol | McGowan Calculated Property |
| Pc | 3299.15 | kPa | Joback Calculated Property |
| Inp | 2300.00 | NIST | |
| Tboil | 848.98 | K | Joback Calculated Property |
| Tc | 1137.32 | K | Joback Calculated Property |
| Tfus | 704.41 | K | Joback Calculated Property |
| Vc | 0.688 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [601.00; 694.53] | J/mol×K | [848.98; 1137.32] | 
|
| Cp,gas | 601.00 | J/mol×K | 848.98 | Joback Calculated Property |
| Cp,gas | 620.43 | J/mol×K | 897.04 | Joback Calculated Property |
| Cp,gas | 638.29 | J/mol×K | 945.09 | Joback Calculated Property |
| Cp,gas | 654.60 | J/mol×K | 993.15 | Joback Calculated Property |
| Cp,gas | 669.39 | J/mol×K | 1041.21 | Joback Calculated Property |
| Cp,gas | 682.69 | J/mol×K | 1089.26 | Joback Calculated Property |
| Cp,gas | 694.53 | J/mol×K | 1137.32 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Heptabarbital M (OH, -H2O).
Sources
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