- InChI
- InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
- InChI Key
- QRCGFTXRXYMJOS-UHFFFAOYSA-N
- Formula
- C8H7NO2
- SMILES
- OC1=Nc2ccccc2OC1
- Molecular Weight1
- 149.15
- CAS
- 5466-88-6
- Other Names
-
- 2H-1,4-Benzoxazin-3-one
- 3-Keto-4-aza-2,3-dihydrobenzopyran
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | 89.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -63.36 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.13 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 106.40 ± 3.00 | kJ/mol | NIST |
| ΔvapH° | 65.09 | kJ/mol | Joback Calculated Property |
| log10WS | -1.45 | Crippen Calculated Property | |
| logPoct/wat | 1.667 | Crippen Calculated Property | |
| McVol | 106.380 | ml/mol | McGowan Calculated Property |
| Pc | 5273.90 | kPa | Joback Calculated Property |
| Tboil | 606.75 | K | Joback Calculated Property |
| Tc | 837.88 | K | Joback Calculated Property |
| Tfus | 409.73 | K | Joback Calculated Property |
| Vc | 0.401 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [267.68; 320.61] | J/mol×K | [606.75; 837.88] | 
|
| Cp,gas | 267.68 | J/mol×K | 606.75 | Joback Calculated Property |
| Cp,gas | 278.39 | J/mol×K | 645.27 | Joback Calculated Property |
| Cp,gas | 288.29 | J/mol×K | 683.79 | Joback Calculated Property |
| Cp,gas | 297.43 | J/mol×K | 722.32 | Joback Calculated Property |
| Cp,gas | 305.84 | J/mol×K | 760.84 | Joback Calculated Property |
| Cp,gas | 313.55 | J/mol×K | 799.36 | Joback Calculated Property |
| Cp,gas | 320.61 | J/mol×K | 837.88 | Joback Calculated Property |
| ΔfusH | 22.80 | kJ/mol | 445.60 | NIST |
Similar Compounds
Find more compounds similar to 2H-1,4-Benzoxazin-3(4H)-one.
Sources
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