- InChI
- InChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3
- InChI Key
- AIECDYDQPCANJK-UHFFFAOYSA-N
- Formula
- C10H9NO
- SMILES
- Cc1ccc(C(=O)CC#N)cc1
- Molecular Weight1
- 159.18
- CAS
- 7391-28-8
- 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).
- 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 | 0.5433 | Relay (1.0) Calculated Property | |
| ΔfG° | 140.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 24.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.16 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.37 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.091 | Crippen Calculated Property | |
| McVol | 130.950 | ml/mol | McGowan Calculated Property |
| Pc | 3005.73 | kPa | Joback Calculated Property |
| Tboil | 568.01 | K | Relay (1.0) Calculated Property |
| Tc | 786.09 | K | Relay (1.0) Calculated Property |
| Tfus | 399.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.472 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [300.20; 355.11] | J/mol×K | [615.81; 847.63] | 
|
| Cp,gas | 300.20 | J/mol×K | 615.81 | Joback Calculated Property |
| Cp,gas | 311.13 | J/mol×K | 654.45 | Joback Calculated Property |
| Cp,gas | 321.30 | J/mol×K | 693.08 | Joback Calculated Property |
| Cp,gas | 330.75 | J/mol×K | 731.72 | Joback Calculated Property |
| Cp,gas | 339.51 | J/mol×K | 770.36 | Joback Calculated Property |
| Cp,gas | 347.62 | J/mol×K | 809.00 | Joback Calculated Property |
| Cp,gas | 355.11 | J/mol×K | 847.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Toluoylacetonitrile.
Sources
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