- InChI
- InChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
- InChI Key
- XLNFLJOWTRDNCX-JXMROGBWSA-N
- Formula
- C11H9NO2
- SMILES
- COC(=O)C(C#N)=Cc1ccccc1
- Molecular Weight1
- 187.19
- CAS
- 3695-84-9
- Other Names
-
- Cinnamic acid, «alpha»-cyano-, methyl ester
- Methyl «alpha»-cyanocinnamate
- Benzal-cyanessigsaeure-methyl-ester
- «alpha»-Cyanocinnamic acid methyl ester
- F 2378
- Methyl benzalcyanoacetate
- 2-Cyano-3-phenyl-propensaeuremethylester
- 2-Cyano-3-phenyl-2-propenoic acid, methyl ester
- Methyl 2-cyano-3-phenyl-2-propenoate
- NSC 163367
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 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 |
|---|---|---|---|
| ΔfH°gas | -49.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.05 | kJ/mol | Joback Calculated Property |
| IE | 9.11 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.767 | Crippen Calculated Property | |
| McVol | 146.610 | ml/mol | McGowan Calculated Property |
| Tboil | 571.44 | K | Relay (1.0) Calculated Property |
| Tfus | 330.65 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [185.44; 422.04] | 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 | -1.24800e+01 | |||
| Coefficient B | 8.69820e-01 | |||
| Coefficient C | -5.66300e-04 | |||
| Coefficient D | 1.31000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 185.44 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 230.17 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 269.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 303.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 332.54 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 357.45 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 378.44 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 395.93 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 410.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 422.04 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propenoic acid, 2-cyano-3-phenyl-, methyl 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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