- InChI
- InChI=1S/C11H11NO3/c1-2-7-14-11(13)15-10-5-3-9(8-12)4-6-10/h3-6H,2,7H2,1H3
- InChI Key
- HNTXLUOVSCFGEY-UHFFFAOYSA-N
- Formula
- C11H11NO3
- SMILES
- CCCOC(=O)Oc1ccc(C#N)cc1
- Molecular Weight1
- 205.21
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 24.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.34 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.484 | Crippen Calculated Property | |
| McVol | 156.780 | ml/mol | McGowan Calculated Property |
| Inp | 1642.00 | NIST | |
| Tboil | 578.26 | K | Relay (1.0) Calculated Property |
| Tfus | 304.13 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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,gas | [392.00; 449.63] | J/mol×K | [665.66; 885.26] | 
|
| Cp,gas | 392.00 | J/mol×K | 665.66 | Joback Calculated Property |
| Cp,gas | 403.60 | J/mol×K | 702.26 | Joback Calculated Property |
| Cp,gas | 414.40 | J/mol×K | 738.86 | Joback Calculated Property |
| Cp,gas | 424.40 | J/mol×K | 775.46 | Joback Calculated Property |
| Cp,gas | 433.61 | J/mol×K | 812.06 | Joback Calculated Property |
| Cp,gas | 442.02 | J/mol×K | 848.66 | Joback Calculated Property |
| Cp,gas | 449.63 | J/mol×K | 885.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Carbonic acid, propyl 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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