- InChI
- InChI=1S/C9H9NO3/c1-13-9(12)7-4-2-3-5-8(7)10-6-11/h2-6H,1H3,(H,10,11)
- InChI Key
- HRNPZFOYXWWMFL-UHFFFAOYSA-N
- Formula
- C9H9NO3
- SMILES
- COC(=O)c1ccccc1NC=O
- Molecular Weight1
- 179.17
- CAS
- 53405-05-3
- 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).
- 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 | 0.6008 | Relay (1.0) Calculated Property | |
| ΔfG° | -116.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -399.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.57 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.041 | Crippen Calculated Property | |
| McVol | 132.900 | ml/mol | McGowan Calculated Property |
| Pc | 3749.97 | kPa | Joback Calculated Property |
| Inp | 1481.00 | NIST | |
| Tboil | 570.30 | K | Relay (1.0) Calculated Property |
| Tc | 817.31 | K | Relay (1.0) Calculated Property |
| Tfus | 342.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.469 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [315.66; 370.85] | J/mol×K | [612.10; 832.00] | 
|
| Cp,gas | 315.66 | J/mol×K | 612.10 | Joback Calculated Property |
| Cp,gas | 326.58 | J/mol×K | 648.75 | Joback Calculated Property |
| Cp,gas | 336.79 | J/mol×K | 685.40 | Joback Calculated Property |
| Cp,gas | 346.31 | J/mol×K | 722.05 | Joback Calculated Property |
| Cp,gas | 355.15 | J/mol×K | 758.70 | Joback Calculated Property |
| Cp,gas | 363.33 | J/mol×K | 795.35 | Joback Calculated Property |
| Cp,gas | 370.85 | J/mol×K | 832.00 | Joback Calculated Property |
Similar Compounds
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Sources
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