- InChI
- InChI=1S/C11H13NO/c1-8-7-11(13-3)9(2)6-10(8)4-5-12/h6-7H,4H2,1-3H3
- InChI Key
- XPKNQRIEXCGMHA-UHFFFAOYSA-N
- Formula
- C11H13NO
- SMILES
- COc1cc(C)c(CC#N)cc1C
- Molecular Weight1
- 175.23
- CAS
- 105909-12-4
- 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 | 0.5841 | Relay (... Calculated Property | |
| ΔfG° | 153.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -18.56 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 19.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.04 | kJ/mol | Relay (... Calculated Property |
| IE | 8.36 | eV | Relay (... Calculated Property |
| log10WS | -3.10 | Relay (... Calculated Property | |
| logPoct/wat | 2.378 | Crippen Calculated Property | |
| McVol | 149.340 | ml/mol | McGowan Calculated Property |
| Pc | 2426.65 | kPa | Joback Calculated Property |
| Tboil | 568.52 | K | Relay (... Calculated Property |
| Tc | 785.41 | K | Relay (... Calculated Property |
| Tfus | 353.93 | K | Relay (... Calculated Property |
| Vc | 0.536 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [355.77; 420.77] | J/mol×K | [617.20; 836.68] | 
|
| Cp,gas | 355.77 | J/mol×K | 617.20 | Joback Calculated Property |
| Cp,gas | 368.23 | J/mol×K | 653.78 | Joback Calculated Property |
| Cp,gas | 380.03 | J/mol×K | 690.36 | Joback Calculated Property |
| Cp,gas | 391.19 | J/mol×K | 726.94 | Joback Calculated Property |
| Cp,gas | 401.69 | J/mol×K | 763.52 | Joback Calculated Property |
| Cp,gas | 411.55 | J/mol×K | 800.10 | Joback Calculated Property |
| Cp,gas | 420.77 | J/mol×K | 836.68 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,5-Dimethyl-4-methoxyphenylacetonitrile.
Sources
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