- InChI
- InChI=1S/C18H17N/c1-14(2)16-10-8-15(9-11-16)12-18(13-19)17-6-4-3-5-7-17/h3-12,14H,1-2H3/b18-12+
- InChI Key
- BLSSXJYYFIBNAQ-LDADJPATSA-N
- Formula
- C18H17N
- SMILES
-
CC(C)c1ccc(C=C(C#N)c2ccccc2)cc
1 - Molecular Weight1
- 247.33
- CAS
- 4452-07-7
- 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 | 0.5538 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -9746.00 | kJ/mol | NIST |
| ΔfG° | 518.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 275.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | 233.30 | kJ/mol | NIST |
| ΔfusH° | 26.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.874 | Crippen Calculated Property | |
| McVol | 214.040 | ml/mol | McGowan Calculated Property |
| Pc | 1959.60 | kPa | Joback Calculated Property |
| Tboil | 636.90 | K | Relay (1.0) Calculated Property |
| Tc | 901.44 | K | Relay (1.0) Calculated Property |
| Tfus | 340.27 | K | Relay (1.0) Calculated Property |
| Vc | 0.753 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [262.58; 654.04] | 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 | -6.55400e+01 | |||
| Coefficient B | 1.45714e+00 | |||
| Coefficient C | -1.00906e-03 | |||
| Coefficient D | 2.71500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 262.58 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 335.69 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 399.40 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 454.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 502.02 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 542.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 577.31 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 606.86 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 632.15 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 654.04 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzylidene-p-isopropylphenylacetonitrile.
Sources
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