- InChI
- InChI=1S/C12H11NO2/c1-9(2)7-12(14)15-11-5-3-10(8-13)4-6-11/h3-7H,1-2H3
- InChI Key
- KQIOMMKFZCDOIT-UHFFFAOYSA-N
- Formula
- C12H11NO2
- SMILES
- CC(C)=CC(=O)Oc1ccc(C#N)cc1
- Molecular Weight1
- 201.22
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.5968 | Relay (1.0) Calculated Property | |
| ΔfG° | 123.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -132.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.75 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.430 | Crippen Calculated Property | |
| McVol | 160.700 | ml/mol | McGowan Calculated Property |
| Pc | 2561.10 | kPa | Joback Calculated Property |
| Inp | [1653.00; 1653.00] |
|
|
| Inp | 1653.00 | NIST | |
| Inp | 1653.00 | NIST | |
| Tboil | 571.04 | K | Relay (1.0) Calculated Property |
| Tc | 800.65 | K | Relay (1.0) Calculated Property |
| Tfus | 372.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.572 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [396.98; 455.68] | J/mol×K | [688.03; 920.86] |
|
| Cp,gas | 396.98 | J/mol×K | 688.03 | Joback Calculated Property |
| Cp,gas | 408.71 | J/mol×K | 726.83 | Joback Calculated Property |
| Cp,gas | 419.61 | J/mol×K | 765.64 | Joback Calculated Property |
| Cp,gas | 429.72 | J/mol×K | 804.44 | Joback Calculated Property |
| Cp,gas | 439.07 | J/mol×K | 843.25 | Joback Calculated Property |
| Cp,gas | 447.71 | J/mol×K | 882.05 | Joback Calculated Property |
| Cp,gas | 455.68 | J/mol×K | 920.86 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methylbut-2-enoic acid, 4-cyanophenyl ester.
Sources
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