- InChI
- InChI=1S/C21H24N2O3/c1-4-5-11-19-20(24)22(16-9-7-6-8-10-16)23(21(19)26-3)17-12-14-18(25-2)15-13-17/h6-10,12-15H,4-5,11H2,1-3H3
- InChI Key
- BAMWJBYBAKIYSU-UHFFFAOYSA-N
- Formula
- C21H24N2O3
- SMILES
-
CCCCc1c(OC)n(-c2ccc(OC)cc2)n(-
c2ccccc2)c1=O - Molecular Weight1
- 352.43
- CAS
- 27383-21-7
- Other Names
-
- Oxyphenbutazone, dimethyl deriv.
- Phenylbutazone, hydroxy, bis-methylated
- 3H-Pyrazol-3-one, 4-butyl-1,2-dihydro-5-methoxy-1-(4-methoxyphenyl)-2-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).
- 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 | 0.8995 | Relay (... Calculated Property | |
| ΔfG° | 179.22 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -112.90 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 117.05 | kJ/mol | Relay (... Calculated Property |
| IE | 7.40 | eV | Relay (... Calculated Property |
| log10WS | -4.41 | Relay (... Calculated Property | |
| logPoct/wat | 3.988 | Crippen Calculated Property | |
| McVol | 277.340 | ml/mol | McGowan Calculated Property |
| Pc | 1322.73 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2500.00; 2500.00] |
|
|
| Inp | 2500.00 | NIST | |
| Inp | 2500.00 | NIST | |
| Tboil | 719.32 | K | Relay (... Calculated Property |
| Tc | 1004.93 | K | Relay (... Calculated Property |
| Tfus | 377.15 | K | Relay (... Calculated Property |
| Vc | 1.028 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Oxphenbutazone di-methyl derivative.
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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