- InChI
- InChI=1S/C6H7NO2/c1-3-9-6(8)5(2)4-7/h2-3H2,1H3
- InChI Key
- FGBJXOREULPLGL-UHFFFAOYSA-N
- Formula
- C6H7NO2
- SMILES
- C=C(C#N)C(=O)OCC
- Molecular Weight1
- 125.13
- CAS
- 7085-85-0
- 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).
- Pc : Critical Pressure (kPa).
- 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 | -160.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.46 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.629 | Crippen Calculated Property | |
| McVol | 99.920 | ml/mol | McGowan Calculated Property |
| Pc | 3202.78 | kPa | Joback Calculated Property |
| Tboil | 444.67 | K | Relay (1.0) Calculated Property |
| Tc | 637.26 | K | Relay (1.0) Calculated Property |
| Tfus | 250.90 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate 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 | [140.82; 284.68] | 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 | 3.71610e+01 | |||
| Coefficient B | 4.33720e-01 | |||
| Coefficient C | -2.02200e-04 | |||
| Coefficient D | 1.60000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 140.82 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 166.00 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 188.77 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 209.16 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 227.24 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 243.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 256.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 268.10 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 277.42 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 284.68 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethyl 2-cyanoacrylate.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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