- InChI
- InChI=1S/C11H18N2O2S/c1-4-7(5-2)11(6-3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
- InChI Key
- VMBXKUPZOMUHQT-UHFFFAOYSA-N
- Formula
- C11H18N2O2S
- SMILES
- CCC(CC)C1(CC)C(=O)NC(=S)NC1=O
- Molecular Weight1
- 242.34
- CAS
- 87171-21-9
- 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).
- 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 | 0.5708 | Relay (1.0) Calculated Property | |
| ΔfG° | 79.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -409.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.350 | Crippen Calculated Property | |
| McVol | 190.140 | ml/mol | McGowan Calculated Property |
| Pc | 2979.54 | kPa | Joback Calculated Property |
| Tboil | 580.62 | K | Relay (1.0) Calculated Property |
| Tc | 852.65 | K | Relay (1.0) Calculated Property |
| Tfus | 453.70 | K | Relay (1.0) Calculated Property |
| Vc | 0.608 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [548.33; 642.85] | J/mol×K | [775.81; 1031.19] | 
|
| Cp,gas | 548.33 | J/mol×K | 775.81 | Joback Calculated Property |
| Cp,gas | 565.62 | J/mol×K | 818.37 | Joback Calculated Property |
| Cp,gas | 582.17 | J/mol×K | 860.94 | Joback Calculated Property |
| Cp,gas | 598.08 | J/mol×K | 903.50 | Joback Calculated Property |
| Cp,gas | 613.44 | J/mol×K | 946.07 | Joback Calculated Property |
| Cp,gas | 628.33 | J/mol×K | 988.63 | Joback Calculated Property |
| Cp,gas | 642.85 | J/mol×K | 1031.19 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Ethyl-5(1-ethylpropyl) 2-thiobarbituric acid.
Sources
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