- InChI
- InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
- InChI Key
- IUJDSEJGGMCXSG-UHFFFAOYSA-N
- Formula
- C11H18N2O2S
- SMILES
- CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
- Molecular Weight1
- 242.34
- CAS
- 76-75-5
- Other Names
-
- (.+/-.)-Thiopental
- 2-Thio-5-ethyl-5-sec-pentylbarbituric acid
- 4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-5-(1-methylbutyl)-2-thioxo-
- 5-Ethyl-5-(1-methylbutyl)-2-thiobarbituric acid
- 5-Ethyl-5-(1-methylbutyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
- 71-73-8
- 7438-31-5
- Barbituric acid, 5-ethyl-5-(1-methylbutyl)-2-thio-
- Intraval
- Penthiobarbital
- Pentothiobarbital
- Thiomebumal
- Thionembutal
- Thiopentobarbital
- Thiopentobarbitone
- Thiopentobarbituric acid
- Thiopentone
- Thiothal
- Tiopentale
- 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° | 79.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -290.77 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.46 | kJ/mol | Joback Calculated Property |
| log10WS | [-3.36; -3.36] |
|
|
| log10WS | -3.36 | Aq. Sol... | |
| log10WS | -3.36 | Estimat... | |
| logPoct/wat | 1.350 | Crippen Calculated Property | |
| McVol | 190.140 | ml/mol | McGowan Calculated Property |
| Pc | 2979.54 | kPa | Joback Calculated Property |
| Inp | [1837.00; 1865.00] |
|
|
| Inp | 1850.00 | NIST | |
| Inp | 1855.00 | NIST | |
| Inp | 1855.00 | NIST | |
| Inp | 1855.00 | NIST | |
| Inp | 1855.00 | NIST | |
| Inp | 1860.00 | NIST | |
| Inp | 1865.00 | NIST | |
| Inp | 1855.00 | NIST | |
| Inp | 1846.00 | NIST | |
| Inp | 1837.00 | NIST | |
| Inp | 1837.00 | NIST | |
| Inp | 1850.00 | NIST | |
| Inp | 1850.00 | NIST | |
| Inp | 1842.00 | NIST | |
| Inp | 1850.00 | NIST | |
| Inp | 1840.00 | NIST | |
| Inp | 1855.00 | NIST | |
| Inp | 1859.00 | NIST | |
| Inp | 1855.00 | NIST | |
| Tboil | 775.81 | K | Joback Calculated Property |
| Tc | 1031.19 | K | Joback Calculated Property |
| Tfus | 431.00 ± 1.00 | K | NIST |
| Vc | 0.703 | m3/kmol | Joback 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 Thiopental.
Sources
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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