- InChI
- InChI=1S/C10H9NO3/c1-2-13-10(12)14-9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3
- InChI Key
- QBQRNAOYCNQVFL-UHFFFAOYSA-N
- Formula
- C10H9NO3
- SMILES
- CCOC(=O)Oc1ccc(C#N)cc1
- Molecular Weight1
- 191.19
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -331.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.094 | Crippen Calculated Property | |
| McVol | 142.690 | ml/mol | McGowan Calculated Property |
| Inp | [1541.00; 1541.00] |
|
|
| Inp | 1541.00 | NIST | |
| Inp | 1541.00 | NIST | |
| Tboil | 565.20 | K | Relay (1.0) Calculated Property |
| Tc | 757.69 | K | Relay (1.0) Calculated Property |
| Tfus | 326.49 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [196.03; 416.76] | 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 | 4.21010e+01 | |||
| Coefficient B | 6.32220e-01 | |||
| Coefficient C | -2.47760e-04 | |||
| Coefficient D | -9.80000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 196.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 234.32 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 269.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 300.77 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 328.86 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 353.49 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 374.62 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 392.23 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 406.29 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 416.76 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Carbonic acid, ethyl 4-cyanophenyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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