- InChI
- InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2
- InChI Key
- GNHMRTZZNHZDDM-UHFFFAOYSA-N
- Formula
- C3H4ClN
- SMILES
- N#CCCCl
- Molecular Weight1
- 89.52
- CAS
- 542-76-7
- Other Names
-
- 1-Chloro-2-cyanoethane
- 3-Chloropropanenitrile
- 3-Chloropropanonitrile
- 3-Chloropropionitrile
- 3-Chlorpropannitril
- 3-chloroprop-2-ynenitrile
- 3-chloropropiononitrile
- CH2ClCH2CN
- Cl(CH2)2CN
- NSC 2588
- Propionitrile, 3-chloro-
- Rcra waste number P027
- USAF A-8798
- «beta»-Chloropropionitrile
- «beta»-Chloropropionitrile
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- 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 |
|---|---|---|---|
| PAff | 773.10 | kJ/mol | NIST |
| BasG | 742.40 | kJ/mol | NIST |
| ΔfG° | 95.63 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 43.89 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 9.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 37.14 | kJ/mol | Joback Calculated Property |
| log10WS | [-0.29; -0.29] |
|
|
| log10WS | -0.29 | Aq. Sol... | |
| log10WS | -0.29 | Estimat... | |
| logPoct/wat | 1.139 | Crippen Calculated Property | |
| McVol | 66.750 | ml/mol | McGowan Calculated Property |
| Pc | 4067.32 | kPa | Joback Calculated Property |
| Tboil | 448.70 | K | NIST |
| Tc | 609.29 | K | Joback Calculated Property |
| Tfus | [221.63; 222.48] | K |
|
| Tfus | 222.48 | K | Aq. Sol... |
| Tfus | 221.63 ± 0.20 | K | NIST |
| Tfus | 221.70 ± 0.10 | K | NIST |
| Vc | 0.279 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [104.40; 128.77] | J/mol×K | [407.55; 609.29] |
|
| Cp,gas | 104.40 | J/mol×K | 407.55 | Joback Calculated Property |
| Cp,gas | 108.97 | J/mol×K | 441.17 | Joback Calculated Property |
| Cp,gas | 113.32 | J/mol×K | 474.80 | Joback Calculated Property |
| Cp,gas | 117.47 | J/mol×K | 508.42 | Joback Calculated Property |
| Cp,gas | 121.43 | J/mol×K | 542.05 | Joback Calculated Property |
| Cp,gas | 125.19 | J/mol×K | 575.67 | Joback Calculated Property |
| Cp,gas | 128.77 | J/mol×K | 609.29 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Propanenitrile, 3-chloro-.
Sources
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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