- InChI
- InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
- InChI Key
- UAQVHNZEONHPQG-ZETCQYMHSA-N
- Formula
- C10H11NO3
- SMILES
- CC(NC(=O)c1ccccc1)C(=O)O
- Molecular Weight1
- 193.20
- 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 | 0.7299 | Relay (1.0) Calculated Property | |
| ΔfG° | -240.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -485.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.89 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.78 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.889 | Crippen Calculated Property | |
| McVol | 146.990 | ml/mol | McGowan Calculated Property |
| Pc | 3568.53 | kPa | Joback Calculated Property |
| Tboil | 559.81 | K | Relay (1.0) Calculated Property |
| Tc | 828.62 | K | Relay (1.0) Calculated Property |
| Tfus | 433.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.523 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [190.78; 453.94] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -3.10400e+01 | |||
| Coefficient B | 9.79820e-01 | |||
| Coefficient C | -6.57100e-04 | |||
| Coefficient D | 1.62260e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 190.78 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 240.54 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 283.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 321.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 353.91 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 381.44 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 404.70 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 424.19 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 440.43 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 453.94 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
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Sources
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