- InChI
- InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3
- InChI Key
- DJACTCNGCHPGOI-UHFFFAOYSA-N
- Formula
- C7H11NO2
- SMILES
- CCCCOC(=O)CC#N
- Molecular Weight1
- 141.17
- CAS
- 5459-58-5
- Other Names
-
- Butyl cyanoacetate
- Cyanoacetic acid n-butyl ester
- Acetic acid, cyano-, butyl ester
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.5786 | Relay (1.0) Calculated Property | |
| ΔfG° | -92.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -325.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.31 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.243 | Crippen Calculated Property | |
| McVol | 118.310 | ml/mol | McGowan Calculated Property |
| Pc | 2862.74 | kPa | Joback Calculated Property |
| Tboil | 504.19 | K | Relay (1.0) Calculated Property |
| Tc | 671.23 | K | Relay (1.0) Calculated Property |
| Tfus | 287.43 | K | Relay (1.0) Calculated Property |
| Vc | 0.441 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [265.53; 317.35] | J/mol×K | [537.93; 733.24] | 
|
| Cp,gas | 265.53 | J/mol×K | 537.93 | Joback Calculated Property |
| Cp,gas | 275.19 | J/mol×K | 570.48 | Joback Calculated Property |
| Cp,gas | 284.44 | J/mol×K | 603.03 | Joback Calculated Property |
| Cp,gas | 293.28 | J/mol×K | 635.59 | Joback Calculated Property |
| Cp,gas | 301.71 | J/mol×K | 668.14 | Joback Calculated Property |
| Cp,gas | 309.73 | J/mol×K | 700.69 | Joback Calculated Property |
| Cp,gas | 317.35 | J/mol×K | 733.24 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 388.20 | K | 2.00 | NIST |
Similar Compounds
Find more compounds similar to n-Butyl cyanoacetate.
Sources
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