- InChI
- InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2
- InChI Key
- CQZIEDXCLQOOEH-UHFFFAOYSA-N
- Formula
- C3H4BrN
- SMILES
- N#CCCBr
- Molecular Weight1
- 133.98
- Other Names
-
- Propionitrile, 3-bromo-
- «beta»-Bromopropionitrile
- 1-Bromo-2-cyanoethane
- 2-Bromoethyl cyanide
- 3-Bromopropionitrile
- USAF DO-51
- 2-Cyanoethyl bromide
- Propionitrile, «beta»-bromo-
- NSC 8021
- 3-bromopropiononitrile
- 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 | 0.4973 | Relay (1.0) Calculated Property | |
| ΔfG° | 121.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 84.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.58 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.295 | Crippen Calculated Property | |
| McVol | 72.010 | ml/mol | McGowan Calculated Property |
| Pc | 4678.49 | kPa | Joback Calculated Property |
| Tboil | 472.74 | K | Relay (1.0) Calculated Property |
| Tc | 678.41 | K | Relay (1.0) Calculated Property |
| Tfus | 259.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.278 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 350.20 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [84.49; 159.65] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.53520e+01 | |||
| Coefficient B | 2.61800e-01 | |||
| Coefficient C | -1.79800e-04 | |||
| Coefficient D | 5.23000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 84.49 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 97.78 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 109.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 119.67 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 128.60 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 136.40 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 143.24 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 149.29 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 154.70 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 159.65 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanenitrile, 3-bromo-.
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