- InChI
- InChI=1S/C13H16N2O2/c1-10(16)15-12(17)13(2,3)9-14(15)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
- InChI Key
- XWKAZXKJYHZGAI-UHFFFAOYSA-N
- Formula
- C13H16N2O2
- SMILES
-
CC(=O)N1C(=O)C(C)(C)CN1c1ccccc
1 - Molecular Weight1
- 232.28
- CAS
- 86475-37-8
- Other Names
-
- 2-acetyl-4,4-dimethyl-1-phenylpyrazolidin-3-one
- 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 | 0.5470 | Relay (1.0) Calculated Property | |
| ΔfG° | 73.50 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -182.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 78.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.54 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.823 | Crippen Calculated Property | |
| McVol | 182.510 | ml/mol | McGowan Calculated Property |
| Pc | 2416.63 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 578.09 | K | Relay (1.0) Calculated Property |
| Tc | 826.49 | K | Relay (1.0) Calculated Property |
| Tfus | 356.11 | K | Relay (1.0) Calculated Property |
| Vc | 0.666 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1-Phenyl-2-acetyl-4,4-dimethyl-3-pyrazolidone.
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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