- InChI
- InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17)
- InChI Key
- XOVJAYNMQDTIJD-UHFFFAOYSA-N
- Formula
- C12H14N2O3
- SMILES
-
C=CCC1(C2C=CCC2)C(=O)NC(=O)NC1
=O - Molecular Weight1
- 234.25
- CAS
- 76-68-6
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-cyclopenten-1-yl)-5-(2-propenyl)-
- Barbituric acid, 5-allyl-5-(2-cyclopentenyl)-
- Allylcyclopentenylbarbital
- 5-Allyl-5-(2-cyclopentenyl)barbituric acid
- Allylpental
- Ciclopal
- Cyclopal
- Cyclopen
- Cyclopental
- Cyclopentenyl allylbarbituric acid
- Dormisan
- Cyclopentobarbitone
- 5-(2-Cyclopenten-1-yl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- 5-Allyl-5-(2-cyclopenten-1-yl)barbituric acid
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-cyclopenten-1-yl)-5-(2-propen-1-yl)-
- Allylcyclopentenylbarbituric acid
- 5-Allyl-5-(2-cyclopenten-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.5325 | Relay (1.0) Calculated Property | |
| ΔfG° | 31.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -386.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.09 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.53 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.881 | Crippen Calculated Property | |
| McVol | 174.290 | ml/mol | McGowan Calculated Property |
| Pc | 3431.89 | kPa | Joback Calculated Property |
| Inp | [1858.00; 1868.00] |
|
|
| Inp | 1858.00 | NIST | |
| Inp | 1865.00 | NIST | |
| Inp | 1868.00 | NIST | |
| Inp | 1862.00 | NIST | |
| Inp | 1858.00 | NIST | |
| Inp | 1862.00 | NIST | |
| Inp | 1868.00 | NIST | |
| Tboil | 598.88 | K | Relay (1.0) Calculated Property |
| Tc | 870.49 | K | Relay (1.0) Calculated Property |
| Tfus | 412.03 | K | Relay (1.0) Calculated Property |
| Vc | 0.569 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [543.17; 639.73] | J/mol×K | [805.43; 1087.01] |
|
| Cp,gas | 543.17 | J/mol×K | 805.43 | Joback Calculated Property |
| Cp,gas | 562.18 | J/mol×K | 852.36 | Joback Calculated Property |
| Cp,gas | 579.95 | J/mol×K | 899.29 | Joback Calculated Property |
| Cp,gas | 596.52 | J/mol×K | 946.22 | Joback Calculated Property |
| Cp,gas | 611.98 | J/mol×K | 993.15 | Joback Calculated Property |
| Cp,gas | 626.36 | J/mol×K | 1040.08 | Joback Calculated Property |
| Cp,gas | 639.73 | J/mol×K | 1087.01 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Cyclopentobarbital.
Sources
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