- InChI
- InChI=1S/C3HN/c1-2-3-4/h1H
- InChI Key
- LNDJVIYUJOJFSO-UHFFFAOYSA-N
- Formula
- C3HN
- SMILES
- C#CC#N
- Molecular Weight1
- 51.05
- CAS
- 1070-71-9
- Other Names
-
- 2-Propynenitrile
- Cyanaethylene
- Cyanoacetylene
- Cyanoethyne
- HC«equiv»CCN
- Propynenitrile
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (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 |
|---|---|---|---|
| ω | 0.2077 | Relay (1.0) Calculated Property | |
| PAff | 751.20 | kJ/mol | NIST |
| BasG | 720.50 | kJ/mol | NIST |
| EA | [1.04; 2.56] | eV |
|
| EA | 1.04 ± 0.05 | eV | NIST |
| EA | 2.56 ± 0.22 | eV | NIST |
| ΔfG° | 330.63 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 354.00 | kJ/mol | NIST |
| ΔfusH° | 8.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 21.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [11.56; 11.75] | eV |
|
| IE | 11.62 ± 0.03 | eV | NIST |
| IE | 11.56 ± 0.04 | eV | NIST |
| IE | 11.64 ± 0.01 | eV | NIST |
| IE | 11.60 | eV | NIST |
| IE | 11.60 ± 0.01 | eV | NIST |
| IE | 11.60 ± 0.20 | eV | NIST |
| IE | Outlier 11.75 | eV | NIST |
| IE | 11.56 ± 0.04 | eV | NIST |
| logPoct/wat | 0.143 | Crippen Calculated Property | |
| McVol | 45.910 | ml/mol | McGowan Calculated Property |
| Pc | 5228.24 | kPa | Joback Calculated Property |
| Inp | [421.00; 447.60] |
|
|
| Inp | 447.60 | NIST | |
| Inp | 421.00 | NIST | |
| Inp | 424.00 | NIST | |
| Inp | 447.60 | NIST | |
| Tboil | 315.70 | K | NIST |
| Tc | 433.83 | K | Relay (1.0) Calculated Property |
| Tfus | 211.41 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, 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 | [65.83; 77.69] | J/mol×K | [360.24; 568.69] |
|
| Cp,gas | 65.83 | J/mol×K | 360.24 | Joback Calculated Property |
| Cp,gas | 68.15 | J/mol×K | 394.98 | Joback Calculated Property |
| Cp,gas | 70.31 | J/mol×K | 429.72 | Joback Calculated Property |
| Cp,gas | 72.34 | J/mol×K | 464.47 | Joback Calculated Property |
| Cp,gas | 74.24 | J/mol×K | 499.21 | Joback Calculated Property |
| Cp,gas | 76.02 | J/mol×K | 533.95 | Joback Calculated Property |
| Cp,gas | 77.69 | J/mol×K | 568.69 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.62] | kPa | [238.66; 336.89] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.23002e+01 | |||
| Coefficient B | -1.64157e+03 | |||
| Coefficient C | -1.02005e+02 | |||
| Temperature range, min. | 238.66 | |||
| Temperature range, max. | 336.89 | |||
| Pvap | 1.33 | kPa | 238.66 | Calculated Property |
| Pvap | 3.24 | kPa | 249.57 | Calculated Property |
| Pvap | 6.97 | kPa | 260.49 | Calculated Property |
| Pvap | 13.59 | kPa | 271.40 | Calculated Property |
| Pvap | 24.44 | kPa | 282.32 | Calculated Property |
| Pvap | 41.09 | kPa | 293.23 | Calculated Property |
| Pvap | 65.32 | kPa | 304.15 | Calculated Property |
| Pvap | 99.02 | kPa | 315.06 | Calculated Property |
| Pvap | 144.14 | kPa | 325.98 | Calculated Property |
| Pvap | 202.62 | kPa | 336.89 | Calculated Property |
Similar Compounds
Find more compounds similar to Propiolonitrile.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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