- InChI
- InChI=1S/C6H11NO2/c1-8-6(9-2)4-3-5-7/h6H,3-4H2,1-2H3
- InChI Key
- XJHNCGVHPLDMRK-UHFFFAOYSA-N
- Formula
- C6H11NO2
- SMILES
- COC(CCC#N)OC
- Molecular Weight1
- 129.16
- CAS
- 14618-78-1
- Other Names
-
- «beta»-Cyanopropionaldehyde dimethylacetal
- Butanenitrile, 4,4-dimethoxy-
- Cyanopropionaldehyde dimethyl acetal
- 3-Cyanopropionaldehyde dimethyl acetal
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- 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 | 0.4788 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -3622.30 ± 2.60 | kJ/mol | NIST |
| ΔfG° | -79.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -246.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | -311.20 ± 2.60 | kJ/mol | NIST |
| ΔfusH° | 11.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.34 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.909 | Crippen Calculated Property | |
| McVol | 108.520 | ml/mol | McGowan Calculated Property |
| Pc | 2937.70 | kPa | Joback Calculated Property |
| Inp | [1020.00; 1020.00] |
|
|
| Inp | 1020.00 | NIST | |
| Inp | 1020.00 | NIST | |
| S°liquid | 295.60 | J/mol×K | NIST |
| Tboil | 486.08 | K | Relay (1.0) Calculated Property |
| Tc | 650.35 | K | Relay (1.0) Calculated Property |
| Tfus | 154.00 | K | NIST |
| Vc | 0.402 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l 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 | [232.68; 284.34] | J/mol×K | [483.36; 674.73] |
|
| Cp,gas | 232.68 | J/mol×K | 483.36 | Joback Calculated Property |
| Cp,gas | 242.04 | J/mol×K | 515.25 | Joback Calculated Property |
| Cp,gas | 251.11 | J/mol×K | 547.15 | Joback Calculated Property |
| Cp,gas | 259.89 | J/mol×K | 579.04 | Joback Calculated Property |
| Cp,gas | 268.36 | J/mol×K | 610.94 | Joback Calculated Property |
| Cp,gas | 276.51 | J/mol×K | 642.83 | Joback Calculated Property |
| Cp,gas | 284.34 | J/mol×K | 674.73 | Joback Calculated Property |
| Cp,liquid | 253.63 | J/mol×K | 298.15 | NIST |
Similar Compounds
Find more compounds similar to 4,4-Dimethoxybutyronitrile.
Sources
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