- InChI
- InChI=1S/C12H15NO2/c1-8(2)7-11-13-12(14)9-5-3-4-6-10(9)15-11/h3-6,8,11H,7H2,1-2H3,(H,13,14)
- InChI Key
- XPBPOARBCZQXPO-UHFFFAOYSA-N
- Formula
- C12H15NO2
- SMILES
- CC(C)CC1NC(=O)c2ccccc2O1
- Molecular Weight1
- 205.25
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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 | 0.5630 | Relay (1.0) Calculated Property | |
| ΔfG° | 78.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -331.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.181 | Crippen Calculated Property | |
| McVol | 162.740 | ml/mol | McGowan Calculated Property |
| Pc | 2953.69 | kPa | Joback Calculated Property |
| Tboil | 583.70 | K | Relay (1.0) Calculated Property |
| Tc | 831.69 | K | Relay (1.0) Calculated Property |
| Tfus | 393.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.596 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [441.25; 526.04] | J/mol×K | [659.51; 903.13] | 
|
| Cp,gas | 441.25 | J/mol×K | 659.51 | Joback Calculated Property |
| Cp,gas | 458.24 | J/mol×K | 700.11 | Joback Calculated Property |
| Cp,gas | 474.06 | J/mol×K | 740.72 | Joback Calculated Property |
| Cp,gas | 488.73 | J/mol×K | 781.32 | Joback Calculated Property |
| Cp,gas | 502.27 | J/mol×K | 821.92 | Joback Calculated Property |
| Cp,gas | 514.70 | J/mol×K | 862.52 | Joback Calculated Property |
| Cp,gas | 526.04 | J/mol×K | 903.13 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Isobutylbenzoxazone-4.
Sources
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