- InChI
- InChI=1S/C6H11N3O2/c1-6(2,3)9-4(10)7-8-5(9)11/h1-3H3,(H,7,10)(H,8,11)
- InChI Key
- OYNMWNWYHCJZHL-UHFFFAOYSA-N
- Formula
- C6H11N3O2
- SMILES
- CC(C)(C)n1c(=O)[nH][nH]c1=O
- Molecular Weight1
- 157.17
- CAS
- 35403-67-9
- Other Names
-
- 4-tert-Butylurazole
- 1,2,4-Triazolidine-3,5-dione, 4-(1,1-dimethylethyl)-
- 4-tert-butyl-1,2,4-triazolidine-3,5-dione
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.5568 | Relay (1.0) Calculated Property | |
| ΔfG° | 21.26 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -349.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 81.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.53 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.06 | Relay (1.0) Calculated Property | |
| logPoct/wat | -1.344 | Crippen Calculated Property | |
| McVol | 117.620 | ml/mol | McGowan Calculated Property |
| Pc | 3505.93 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 550.63 | K | Relay (1.0) Calculated Property |
| Tc | 775.08 | K | Relay (1.0) Calculated Property |
| Tfus | 502.52 | K | Relay (1.0) Calculated Property |
| Vc | 0.441 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4-t-Butylurazole.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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