- InChI
- InChI=1S/C8H7N/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2
- InChI Key
- RIWNFZUWWRVGEU-UHFFFAOYSA-N
- Formula
- C8H7N
- SMILES
- [C-]#[N+]Cc1ccccc1
- Molecular Weight1
- 117.15
- Other Names
-
- Benzyl isocyanide
- Benzyl isonitrile
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (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).
- 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).
- 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 | 0.2710 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -4373.74 | kJ/mol | NIST |
| ΔfG° | 262.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 280.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.47; 9.61] | eV |
|
| IE | 9.61 ± 0.05 | eV | NIST |
| IE | 9.47 | eV | NIST |
| log10WS | -1.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.106 | Crippen Calculated Property | |
| McVol | 101.200 | ml/mol | McGowan Calculated Property |
| Pc | 3543.08 | kPa | Joback Calculated Property |
| Tboil | 457.19 | K | Relay (1.0) Calculated Property |
| Tc | 635.86 | K | Relay (1.0) Calculated Property |
| Tfus | 261.82 | K | Relay (1.0) Calculated Property |
| Vc | 0.337 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [119.31; 290.01] | 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 | -2.12890e+01 | |||
| Coefficient B | 6.19700e-01 | |||
| Coefficient C | -4.11600e-04 | |||
| Coefficient D | 1.03200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 119.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 151.00 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 178.75 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 202.88 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 223.72 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 241.60 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 256.84 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 269.77 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 280.72 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 290.01 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, (isocyanomethyl)-.
Sources
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