- InChI
- InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
- InChI Key
- XPBHWSMZTSSEJE-UHFFFAOYSA-N
- Formula
- C9H7NO2
- SMILES
- COC(=O)c1cccc(C#N)c1
- Molecular Weight1
- 161.16
- CAS
- 13531-48-1
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5282 | Relay (1.0) Calculated Property | |
| PAff | 817.40 | kJ/mol | NIST |
| BasG | 786.50 | kJ/mol | NIST |
| EA | 0.77 ± 0.09 | eV | NIST |
| ΔfH°gas | -122.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.345 | Crippen Calculated Property | |
| McVol | 122.730 | ml/mol | McGowan Calculated Property |
| Pc | 3135.00 | kPa | Joback Calculated Property |
| Tboil | 541.27 | K | Relay (1.0) Calculated Property |
| Tc | 767.57 | K | Relay (1.0) Calculated Property |
| Tfus | 341.00 | K | Relay (1.0) Calculated Property |
| Vc | 0.449 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [274.66; 324.87] | J/mol×K | [597.48; 828.52] | 
|
| Cp,gas | 274.66 | J/mol×K | 597.48 | Joback Calculated Property |
| Cp,gas | 284.78 | J/mol×K | 635.99 | Joback Calculated Property |
| Cp,gas | 294.18 | J/mol×K | 674.49 | Joback Calculated Property |
| Cp,gas | 302.88 | J/mol×K | 713.00 | Joback Calculated Property |
| Cp,gas | 310.89 | J/mol×K | 751.51 | Joback Calculated Property |
| Cp,gas | 318.21 | J/mol×K | 790.01 | Joback Calculated Property |
| Cp,gas | 324.87 | J/mol×K | 828.52 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-CN-C6H4-COOCH3.
Sources
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.
Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.