- InChI
- InChI=1S/C20H22N2O2/c1-3-4-15-18-19(23)21(16-11-7-5-8-12-16)22(20(18)24-2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3
- InChI Key
- HZWCYMHYZRAXMH-UHFFFAOYSA-N
- Formula
- C20H22N2O2
- SMILES
-
CCCCc1c(OC)n(-c2ccccc2)n(-c2cc
ccc2)c1=O - Molecular Weight1
- 322.40
- CAS
- 27258-01-1
- Other Names
-
- 4-Butyl-1,2-diphenyl-3-methoxy-3-pyrazolin-5-one
- 3-Methoxy-4-n-butyl-1,2-diphenyl-5-pyrazolone
- 3H-Pyrazol-3-one, 4-butyl-1,2-dihydro-5-methoxy-1,2-diphenyl-
- 4-Butyl-5-methoxy-1,2-diphenyl-1,2-dihydro-3H-pyrazol-3-one
- Phenyl butazone, methyl deriv.
- Phenylbutazone, methylated
- 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).
- 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 | 0.7988 | Relay (1.0) Calculated Property | |
| ΔfG° | 270.37 | kJ/mol | Relay (1.0-beta) Calculated Property ⚠️ |
| ΔfH°gas | 41.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 110.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.19 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.979 | Crippen Calculated Property | |
| McVol | 257.380 | ml/mol | McGowan Calculated Property |
| Pc | 1572.02 | kPa | Relay (1.0-beta) Calculated Property ⚠️ |
| Inp | 2290.00 | NIST | |
| Tboil | 695.17 | K | Relay (1.0) Calculated Property |
| Tc | 983.28 | K | Relay (1.0) Calculated Property |
| Tfus | 369.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.954 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Pyrazolin-5-one, 4-butyl-1,2-diphenyl-3-methoxy-.
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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