- InChI
- InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
- InChI Key
- CTAPFRYPJLPFDF-UHFFFAOYSA-N
- Formula
- C3H3NO
- SMILES
- c1cnoc1
- Molecular Weight1
- 69.06
- CAS
- 288-14-2
- Other Names
-
- 1-Oxa-2-azacyclopentadiene
- Isooxazole
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- μ : Dipole Moment (debye).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- ρc : Critical density (kg/m3).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 848.60 | kJ/mol | NIST |
| BasG | 816.80 | kJ/mol | NIST |
| ΔcH°liquid | [-1654.05; -1651.40] | kJ/mol |
|
| ΔcH°liquid | -1654.05 ± 0.32 | kJ/mol | NIST |
| ΔcH°liquid | -1651.40 ± 0.50 | kJ/mol | NIST |
| μ | 2.80 | debye | KDB |
| ΔfH°gas | [78.58; 82.00] | kJ/mol |
|
| ΔfH°gas | 82.00 ± 0.60 | kJ/mol | NIST |
| ΔfH°gas | 78.58 ± 0.54 | kJ/mol | NIST |
| ΔfH°liquid | [42.13; 44.78] | kJ/mol |
|
| ΔfH°liquid | 44.78 ± 0.56 | kJ/mol | NIST |
| ΔfH°liquid | 42.13 ± 0.54 | kJ/mol | NIST |
| ΔvapH° | [36.40; 37.24] | kJ/mol |
|
| ΔvapH° | 37.24 ± 0.22 | kJ/mol | NIST |
| ΔvapH° | 37.20 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 36.40 ± 0.04 | kJ/mol | NIST |
| ΔvapH° | 36.50 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 37.24 ± 0.22 | kJ/mol | NIST |
| ΔvapH° | 37.20 ± 0.20 | kJ/mol | NIST |
| IE | [9.93; 10.20] | eV |
|
| IE | 10.00 ± 0.10 | eV | NIST |
| IE | 9.93 ± 0.05 | eV | NIST |
| IE | 9.99 ± 0.05 | eV | NIST |
| IE | 10.20 | eV | NIST |
| logPoct/wat | 0.675 | Crippen Calculated Property | |
| McVol | 49.520 | ml/mol | McGowan Calculated Property |
| Pc | [6100.00; 6100.00] | kPa |
|
| Pc | 6100.00 ± 400.00 | kPa | NIST |
| Pc | 6100.00 ± 400.00 | kPa | NIST |
| ρc | [361.68; 361.68] | kg/m3 |
|
| ρc | 361.68 ± 20.03 | kg/m3 | NIST |
| ρc | 361.68 ± 20.03 | kg/m3 | NIST |
| Inp | [590.00; 590.00] |
|
|
| Inp | 590.00 | NIST | |
| Inp | 590.00 | NIST | |
| Inp | 590.00 | NIST | |
| Tboil | [367.20; 368.70] | K |
|
| Tboil | 368.00 | K | KDB |
| Tboil | 367.20 | K | NIST |
| Tboil | 368.70 | K | NIST |
| Tc | [552.00; 590.00] | K |
|
| Tc | 552.00 | K | KDB |
| Tc | 590.00 ± 3.00 | K | NIST |
| Tc | 590.00 ± 3.00 | K | NIST |
Cheméo can also estimate Normal melting (fusion) point, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 108.10 | J/mol×K | 298.15 | NIST |
| ρl | 1078.00 | kg/m3 | 293.00 | KDB |
Similar Compounds
Find more compounds similar to Isoxazole.
Sources
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