- InChI
- InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
- InChI Key
- PAZQYDJGLKSCSI-UHFFFAOYSA-N
- Formula
- C13H18N2O3
- SMILES
-
CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1
=O - Molecular Weight1
- 250.29
- CAS
- 509-86-4
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-cyclohepten-1-yl)-5-ethyl-
- 5-(1-Cyclohepten-1-Yl)-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- 5-(1-Cyclohepten-1-yl)-5-ethylbarbituric acid
- 5-(1-cycloheptenyl)-5-ethyl-1,3-diazinane-2,4,6-trione
- 5-(Cyclohepten-1-yl)-5-ethylbarbituric acid
- 5-Ethyl-5-(1'-cycloheptenyl)-barbituric acid
- 5-Ethyl-5-cycloheptenylbarbituric acid
- Barbituric acid, 5-(1-cyclohepten-1-yl)-5-ethyl-
- Cycloheptenylethylbarbituric acid
- Cycloheptenylethylmalonylurea
- G 475
- Heptabarb
- Heptabarbitone
- Heptabarbum
- Heptadorm
- Heptamal
- Heptbarbital
- Medapan
- Medomin
- Medomine
- Noctyn
- 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° | -74.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -464.76 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.93 | kJ/mol | Joback Calculated Property |
| log10WS | -3.00 | Aq. Sol... | |
| logPoct/wat | 1.639 | Crippen Calculated Property | |
| McVol | 192.680 | ml/mol | McGowan Calculated Property |
| Pc | 3166.83 | kPa | Joback Calculated Property |
| Inp | [2032.00; 2098.00] |
|
|
| Inp | 2098.00 | NIST | |
| Inp | 2035.00 | NIST | |
| Inp | 2045.00 | NIST | |
| Inp | 2070.00 | NIST | |
| Inp | 2047.00 | NIST | |
| Inp | 2041.00 | NIST | |
| Inp | 2032.00 | NIST | |
| Inp | 2032.00 | NIST | |
| Inp | 2065.00 | NIST | |
| Inp | 2036.00 | NIST | |
| Inp | 2090.00 | NIST | |
| Inp | 2075.00 | NIST | |
| Inp | 2067.00 | NIST | |
| Inp | 2067.00 | NIST | |
| Inp | 2098.00 | NIST | |
| Inp | 2058.00 | NIST | |
| Inp | 2036.00 | NIST | |
| Inp | 2098.00 | NIST | |
| Inp | 2070.00 | NIST | |
| Inp | 2032.00 | NIST | |
| Tboil | 849.82 | K | Joback Calculated Property |
| Tc | 1135.56 | K | Joback Calculated Property |
| Tfus | 447.35 | K | Aq. Sol... |
| Vc | 0.702 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [629.40; 727.38] | J/mol×K | [849.82; 1135.56] |
|
| Cp,gas | 629.40 | J/mol×K | 849.82 | Joback Calculated Property |
| Cp,gas | 649.78 | J/mol×K | 897.44 | Joback Calculated Property |
| Cp,gas | 668.51 | J/mol×K | 945.07 | Joback Calculated Property |
| Cp,gas | 685.62 | J/mol×K | 992.69 | Joback Calculated Property |
| Cp,gas | 701.12 | J/mol×K | 1040.31 | Joback Calculated Property |
| Cp,gas | 715.03 | J/mol×K | 1087.94 | Joback Calculated Property |
| Cp,gas | 727.38 | J/mol×K | 1135.56 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Heptabarbital.
Sources
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