- InChI
- InChI=1S/C11H13NO3/c1-13-9-5-4-8(6-7-12)10(14-2)11(9)15-3/h4-5H,6H2,1-3H3
- InChI Key
- RZVUKELRMABJPI-UHFFFAOYSA-N
- Formula
- C11H13NO3
- SMILES
- COc1ccc(CC#N)c(OC)c1OC
- Molecular Weight1
- 207.23
- CAS
- 68913-85-9
- 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 | 0.6899 | Relay (1.0) Calculated Property | |
| ΔfG° | -56.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -219.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.91 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.30 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.00 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.778 | Crippen Calculated Property | |
| McVol | 161.080 | ml/mol | McGowan Calculated Property |
| Pc | 2347.36 | kPa | Joback Calculated Property |
| Tboil | 595.99 | K | Relay (1.0) Calculated Property |
| Tc | 807.47 | K | Relay (1.0) Calculated Property |
| Tfus | 360.79 | K | Relay (1.0) Calculated Property |
| Vc | 0.588 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [403.77; 467.00] | J/mol×K | [662.04; 876.35] | 
|
| Cp,gas | 403.77 | J/mol×K | 662.04 | Joback Calculated Property |
| Cp,gas | 415.99 | J/mol×K | 697.76 | Joback Calculated Property |
| Cp,gas | 427.58 | J/mol×K | 733.48 | Joback Calculated Property |
| Cp,gas | 438.51 | J/mol×K | 769.20 | Joback Calculated Property |
| Cp,gas | 448.74 | J/mol×K | 804.91 | Joback Calculated Property |
| Cp,gas | 458.24 | J/mol×K | 840.63 | Joback Calculated Property |
| Cp,gas | 467.00 | J/mol×K | 876.35 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,3,4-Trimethoxyphenylacetonitrile.
Sources
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