- InChI
- InChI=1S/C10H14N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3,5H,4,6H2,1-2H3,(H2,11,12,13,14,15)/b5-3+
- InChI Key
- KNMOHCLEINXVBG-HWKANZROSA-N
- Formula
- C10H14N2O3
- SMILES
- CC=CCC1(CC)C(=O)NC(=O)NC1=O
- Molecular Weight1
- 210.23
- CAS
- 1952-67-6
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-butenyl)-5-ethyl-
- Barbituric acid, 5-(2-butenyl)-5-ethyl-
- Barotal
- Barotalum
- Calypnone
- Crotylbarbital
- Crotylbarbitalum
- Ethyl(crotyl)barbiturate
- Go 1046
- Kalipnon
- Kalypnetten
- Kalypnon
- Mepertan
- 5-(2-Butenyl)-5-ethylbarbituric acid
- 5-Ethyl-5-crotylbarbituric acid
- NSC 125735
- 5-(2-butenyl)-5-ethyl-1H,3H,5H-pyrimidine-2,4,6-trione
- 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 | 0.5658 | Relay (1.0) Calculated Property | |
| ΔfG° | -59.85 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -537.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.37 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.99 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.715 | Crippen Calculated Property | |
| McVol | 161.270 | ml/mol | McGowan Calculated Property |
| Pc | 3376.28 | kPa | Joback Calculated Property |
| Inp | [1620.00; 1620.00] |
|
|
| Inp | 1620.00 | NIST | |
| Inp | 1620.00 | NIST | |
| Tboil | 578.66 | K | Relay (1.0) Calculated Property |
| Tc | 822.07 | K | Relay (1.0) Calculated Property |
| Tfus | 425.84 | K | Relay (1.0) Calculated Property |
| Vc | 0.528 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [469.85; 561.60] | J/mol×K | [752.71; 1015.78] |
|
| Cp,gas | 469.85 | J/mol×K | 752.71 | Joback Calculated Property |
| Cp,gas | 487.22 | J/mol×K | 796.56 | Joback Calculated Property |
| Cp,gas | 503.71 | J/mol×K | 840.40 | Joback Calculated Property |
| Cp,gas | 519.37 | J/mol×K | 884.25 | Joback Calculated Property |
| Cp,gas | 534.22 | J/mol×K | 928.09 | Joback Calculated Property |
| Cp,gas | 548.28 | J/mol×K | 971.94 | Joback Calculated Property |
| Cp,gas | 561.60 | J/mol×K | 1015.78 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Crotarbital.
Sources
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