- InChI
- InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
- InChI Key
- XLOMZPUITCYLMJ-UHFFFAOYSA-N
- Formula
- C12H18N2O2S
- SMILES
-
C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=
O - Molecular Weight1
- 254.35
- CAS
- 77-27-0
- Other Names
-
- 4,6(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-
- 5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid
- Barbituric acid, 5-allyl-5-(1-methylbutyl)-2-thio-
- Surital
- Thioseconal
- 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 | 0.5435 | Relay (1.0) Calculated Property | |
| ΔfG° | 175.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -329.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.35 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.57 | eV | Relay (1.0) Calculated Property |
| log10WS | [-3.46; -3.46] |
|
|
| log10WS | -3.46 | Aq. Solubility Prediction | |
| log10WS | -3.46 | Estimated Solubility | |
| logPoct/wat | 1.516 | Crippen Calculated Property | |
| McVol | 199.930 | ml/mol | McGowan Calculated Property |
| Pc | 2811.36 | kPa | Joback Calculated Property |
| Inp | [1873.00; 1899.00] |
|
|
| Inp | 1886.00 | NIST | |
| Inp | 1886.00 | NIST | |
| Inp | 1873.00 | NIST | |
| Inp | 1899.00 | NIST | |
| Inp | 1873.00 | NIST | |
| Tboil | 601.03 | K | Relay (1.0) Calculated Property |
| Tc | 857.26 | K | Relay (1.0) Calculated Property |
| Tfus | 405.65 | K | Aq. Solubility Prediction |
| Vc | 0.622 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [577.95; 672.76] | J/mol×K | [795.37; 1050.18] |
|
| Cp,gas | 577.95 | J/mol×K | 795.37 | Joback Calculated Property |
| Cp,gas | 595.16 | J/mol×K | 837.84 | Joback Calculated Property |
| Cp,gas | 611.67 | J/mol×K | 880.31 | Joback Calculated Property |
| Cp,gas | 627.58 | J/mol×K | 922.77 | Joback Calculated Property |
| Cp,gas | 643.00 | J/mol×K | 965.24 | Joback Calculated Property |
| Cp,gas | 658.03 | J/mol×K | 1007.71 | Joback Calculated Property |
| Cp,gas | 672.76 | J/mol×K | 1050.18 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Thiamylal.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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