- InChI
- InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3
- InChI Key
- QKPVEISEHYYHRH-UHFFFAOYSA-N
- Formula
- C3H5NO
- SMILES
- COCC#N
- Molecular Weight1
- 71.08
- CAS
- 1738-36-9
- Other Names
-
- NCCH2OCH3
- Acetonitrile, methoxy-
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 758.10 | kJ/mol | NIST |
| BasG | 727.40 | kJ/mol | NIST |
| ΔcH°liquid | -1217.70 ± 0.17 | kJ/mol | NIST |
| ΔfH°gas | -35.65 ± 0.66 | kJ/mol | NIST |
| ΔfH°liquid | -77.36 ± 0.21 | kJ/mol | NIST |
| ΔfusH° | 6.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [41.70; 41.71] | kJ/mol |
|
| ΔvapH° | 41.71 ± 0.63 | kJ/mol | NIST |
| ΔvapH° | 41.70 ± 0.60 | kJ/mol | NIST |
| IE | 10.75 | eV | NIST |
| logPoct/wat | 0.156 | Crippen Calculated Property | |
| McVol | 60.380 | ml/mol | McGowan Calculated Property |
| Tboil | 409.19 | K | Relay (1.0) Calculated Property |
| Tfus | 195.31 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [103.82; 130.18] | J/mol×K | [392.54; 585.85] |
|
| Cp,gas | 103.82 | J/mol×K | 392.54 | Joback Calculated Property |
| Cp,gas | 108.46 | J/mol×K | 424.76 | Joback Calculated Property |
| Cp,gas | 113.02 | J/mol×K | 456.98 | Joback Calculated Property |
| Cp,gas | 117.47 | J/mol×K | 489.19 | Joback Calculated Property |
| Cp,gas | 121.82 | J/mol×K | 521.41 | Joback Calculated Property |
| Cp,gas | 126.06 | J/mol×K | 553.63 | Joback Calculated Property |
| Cp,gas | 130.18 | J/mol×K | 585.85 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 391.30 | K | 97.50 | NIST |
Similar Compounds
Find more compounds similar to Methoxyacetonitrile.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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.
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