- InChI
- InChI=1S/C4H7N/c1-3-4-5-2/h3-4H2,1H3
- InChI Key
- FFDKYFGBIQQMSR-UHFFFAOYSA-N
- Formula
- C4H7N
- SMILES
- [C-]#[N+]CCC
- Molecular Weight1
- 69.11
- CAS
- 627-36-1
- Other Names
-
- Propyl isocyanide
- Propylisonitrile
- n-C3H7NC
- n-Propyl isocyanide
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Pvap : Vapor pressure (kPa).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 856.80 | kJ/mol | NIST |
| BasG | 824.30 | kJ/mol | NIST |
| ΔcH°liquid | -2673.00 | kJ/mol | NIST |
| ΔfH°gas | 103.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 7.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 34.58 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [11.10; 11.80] | eV |
|
| IE | 11.80 ± 0.25 | eV | NIST |
| IE | 11.33 | eV | NIST |
| IE | 11.10 ± 0.10 | eV | NIST |
| logPoct/wat | 1.316 | Crippen Calculated Property | |
| McVol | 68.600 | ml/mol | McGowan Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [91.71; 202.17] | 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 | 1.62520e+01 | |||
| Coefficient B | 3.18620e-01 | |||
| Coefficient C | -1.62800e-04 | |||
| Coefficient D | 3.01000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 91.71 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 109.93 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 126.44 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 141.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 154.71 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 166.67 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 177.29 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 186.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 194.95 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 202.17 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [277.72; 420.21] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.35303e+01 | |||
| Coefficient B | -3.08704e+03 | |||
| Coefficient C | -4.46080e+01 | |||
| Temperature range, min. | 277.72 | |||
| Temperature range, max. | 420.21 | |||
| Pvap | 1.33 | kPa | 277.72 | Calculated Property |
| Pvap | 3.09 | kPa | 293.55 | Calculated Property |
| Pvap | 6.50 | kPa | 309.38 | Calculated Property |
| Pvap | 12.54 | kPa | 325.22 | Calculated Property |
| Pvap | 22.57 | kPa | 341.05 | Calculated Property |
| Pvap | 38.27 | kPa | 356.88 | Calculated Property |
| Pvap | 61.66 | kPa | 372.71 | Calculated Property |
| Pvap | 95.08 | kPa | 388.55 | Calculated Property |
| Pvap | 141.13 | kPa | 404.38 | Calculated Property |
| Pvap | 202.63 | kPa | 420.21 | Calculated Property |
Similar Compounds
Find more compounds similar to Propane, 1-isocyano-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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