- InChI
- InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
- InChI Key
- ZRIHAIZYIMGOAB-UHFFFAOYSA-N
- Formula
- C10H16N2O3
- SMILES
- CCC(C)C1(CC)C(=O)NC(=O)NC1=O
- Molecular Weight1
- 212.25
- CAS
- 125-40-6
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylpropyl)-
- 5-Ethyl-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- 5-Ethyl-5-(1-methylpropyl)barbituric acid
- 5-Sec-butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- 5-sec-Butyl-5-Ethylbarbituric acid
- 5-sec-Butyl-5-ethylmalonyl urea
- Barbituric acid, 5-sec-butyl-5-ethyl-
- Butabarb
- Butabarbitone
- Butatab
- Butatal
- Buticaps
- Butisol
- Butrate
- Medarsed
- NSC 27517
- Nilox
- Secbubarbital
- Secbutabarbital
- Secbutobarbital
- Secbutobarbitone
- Unicelles
- component of Pyridium plus
- 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° | -142.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -522.93 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.00 | kJ/mol | Joback Calculated Property |
| log10WS | [-2.39; -2.38] |
|
|
| log10WS | -2.38 | Aq. Sol... | |
| log10WS | -2.39 | Estimat... | |
| logPoct/wat | 0.795 | Crippen Calculated Property | |
| McVol | 165.570 | ml/mol | McGowan Calculated Property |
| Pc | 3210.04 | kPa | Joback Calculated Property |
| Inp | [1624.00; 1703.40] |
|
|
| Inp | 1679.00 | NIST | |
| Inp | 1650.00 | NIST | |
| Inp | 1660.00 | NIST | |
| Inp | 1655.00 | NIST | |
| Inp | 1655.00 | NIST | |
| Inp | 1637.00 | NIST | |
| Inp | Outlier 1701.10 | NIST | |
| Inp | 1669.00 | NIST | |
| Inp | 1634.00 | NIST | |
| Inp | 1630.00 | NIST | |
| Inp | 1680.00 | NIST | |
| Inp | 1634.00 | NIST | |
| Inp | 1660.00 | NIST | |
| Inp | Outlier 1703.40 | NIST | |
| Inp | 1635.00 | NIST | |
| Inp | 1624.00 | NIST | |
| Inp | 1640.00 | NIST | |
| Inp | 1660.00 | NIST | |
| Inp | 1660.00 | NIST | |
| Inp | 1662.00 | NIST | |
| Tboil | 748.11 | K | Joback Calculated Property |
| Tc | 1006.09 | K | Joback Calculated Property |
| Tfus | 439.65 | K | Aq. Sol... |
| Vc | 0.616 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [495.00; 589.86] | J/mol×K | [748.11; 1006.09] |
|
| Cp,gas | 495.00 | J/mol×K | 748.11 | Joback Calculated Property |
| Cp,gas | 513.20 | J/mol×K | 791.11 | Joback Calculated Property |
| Cp,gas | 530.43 | J/mol×K | 834.10 | Joback Calculated Property |
| Cp,gas | 546.71 | J/mol×K | 877.10 | Joback Calculated Property |
| Cp,gas | 562.04 | J/mol×K | 920.10 | Joback Calculated Property |
| Cp,gas | 576.42 | J/mol×K | 963.09 | Joback Calculated Property |
| Cp,gas | 589.86 | J/mol×K | 1006.09 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butabarbital.
Sources
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.