- InChI
- InChI=1S/C11H11N/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-7H,1-2H3
- InChI Key
- IWOSBVMKLPSAAJ-UHFFFAOYSA-N
- Formula
- C11H11N
- SMILES
- CC(C)=C(C#N)c1ccccc1
- Molecular Weight1
- 157.21
- CAS
- 18670-23-0
- ω : Acentric Factor.
- ΔcH°solid : Standard solid 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).
- ΔfH°solid : Solid phase 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 | 0.4139 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -6097.97 | kJ/mol | NIST |
| ΔfG° | 350.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 255.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | 197.20 | kJ/mol | NIST |
| ΔfusH° | 17.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.91 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.004 | Crippen Calculated Property | |
| McVol | 139.170 | ml/mol | McGowan Calculated Property |
| Pc | 2752.67 | kPa | Joback Calculated Property |
| Tboil | 521.13 | K | Relay (1.0) Calculated Property |
| Tc | 760.89 | K | Relay (1.0) Calculated Property |
| Tfus | 326.67 | K | Relay (1.0) Calculated Property |
| Vc | 0.497 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [169.26; 413.66] | 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 | -3.75800e+01 | |||
| Coefficient B | 9.24540e-01 | |||
| Coefficient C | -6.63200e-04 | |||
| Coefficient D | 1.89900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 169.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 214.90 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 254.53 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 288.73 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 318.11 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 343.26 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 364.79 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 383.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 399.39 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 413.66 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-2-phenyl-but-2-enenitrile.
Sources
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