- InChI
- InChI=1S/C13H16N2O/c1-13(2,3)11-9-12(16)15(14-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
- InChI Key
- NOSULZKBEJXMKJ-UHFFFAOYSA-N
- Formula
- C13H16N2O
- SMILES
- CC(C)(C)C1=NN(c2ccccc2)C(=O)C1
- Molecular Weight1
- 216.28
- CAS
- 6631-89-6
- Other Names
-
- 3H-Pyrazol-3-one, 5-(1,1-dimethylethyl)-2,4-dihydro-2-phenyl-
- 2-Pyrazolin-5-one, 3-tert-butyl-1-phenyl-
- 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 | 0.5260 | Relay (1.0) Calculated Property | |
| ΔfG° | 194.38 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 64.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 77.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.06 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.825 | Crippen Calculated Property | |
| McVol | 176.640 | ml/mol | McGowan Calculated Property |
| Pc | 2363.93 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 579.97 | K | Relay (1.0) Calculated Property |
| Tc | 834.84 | K | Relay (1.0) Calculated Property |
| Tfus | 411.31 | K | Relay (1.0) Calculated Property |
| Vc | 0.646 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one.
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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