- InChI
- InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
- InChI Key
- VCZNNAKNUVJVGX-UHFFFAOYSA-N
- Formula
- C8H7N
- SMILES
- Cc1ccc(C#N)cc1
- Molecular Weight1
- 117.15
- CAS
- 104-85-8
- Other Names
-
- 1-Cyano-4-methylbenzene
- 1-Methyl-4-cyanobenzene
- 4-Cyanotoluene
- 4-Methylbenzonitrile
- 4-Methylcyanobenzene
- 4-Toluenkarbonitril
- 4-Tolunitrile
- NSC 70985
- Nitril kyseliny p-toluylove
- P-CYANOTOLUENE
- P-METHYLBENZONITRILE
- P-TOLUNITRILE
- P-TOLYNITRILE
- p-Toluenenitrile
- p-Toluic nitrile
- p-Tolunitril
- p-Toluonitrile
- p-Tolylnitrile
- ω : Acentric Factor.
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.3917 | Relay (1.0) Calculated Property | |
| ΔfG° | 252.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 191.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.31; 9.76] | eV |
|
| IE | 9.32 | eV | NIST |
| IE | 9.31 | eV | NIST |
| IE | 9.56 ± 0.05 | eV | NIST |
| IE | 9.76 | eV | NIST |
| IE | 9.38 | eV | NIST |
| IE | 9.33 | eV | NIST |
| log10WS | -2.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.867 | Crippen Calculated Property | |
| McVol | 101.200 | ml/mol | McGowan Calculated Property |
| Pc | 3480.65 | kPa | Joback Calculated Property |
| Inp | [177.80; 1072.00] |
|
|
| Inp | 1072.00 | NIST | |
| Inp | 1050.00 | NIST | |
| Inp | 177.80 | NIST | |
| Inp | 178.10 | NIST | |
| I | 1928.00 | NIST | |
| Tboil | [490.20; 491.30] | K |
|
| Tboil | 490.20 | K | KDB |
| Tboil | 490.80 | K | NIST |
| Tboil | 491.30 ± 0.60 | K | NIST |
| Tboil | 491.30 ± 0.50 | K | NIST |
| Tboil | 490.75 ± 1.00 | K | NIST |
| Tc | 723.00 | K | KDB |
| Tfus | [299.30; 302.60] | K |
|
| Tfus | 302.60 | K | KDB |
| Tfus | 299.30 | K | Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study |
| Tfus | 299.70 ± 1.00 | K | NIST |
| Tfus | 301.55 ± 0.50 | K | NIST |
| Vc | 0.368 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [201.15; 252.23] | J/mol×K | [516.18; 749.09] |
|
| Cp,gas | 201.15 | J/mol×K | 516.18 | Joback Calculated Property |
| Cp,gas | 211.18 | J/mol×K | 555.00 | Joback Calculated Property |
| Cp,gas | 220.58 | J/mol×K | 593.82 | Joback Calculated Property |
| Cp,gas | 229.35 | J/mol×K | 632.64 | Joback Calculated Property |
| Cp,gas | 237.53 | J/mol×K | 671.46 | Joback Calculated Property |
| Cp,gas | 245.15 | J/mol×K | 710.28 | Joback Calculated Property |
| Cp,gas | 252.23 | J/mol×K | 749.09 | Joback Calculated Property |
| ΔvapH | 48.00 | kJ/mol | 403.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 377.70 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [362.12; 523.04] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.42002e+01 | |||
| Coefficient B | -3.96104e+03 | |||
| Coefficient C | -7.74120e+01 | |||
| Temperature range, min. | 362.12 | |||
| Temperature range, max. | 523.04 | |||
| Pvap | 1.33 | kPa | 362.12 | Calculated Property |
| Pvap | 3.03 | kPa | 380.00 | Calculated Property |
| Pvap | 6.30 | kPa | 397.88 | Calculated Property |
| Pvap | 12.10 | kPa | 415.76 | Calculated Property |
| Pvap | 21.78 | kPa | 433.64 | Calculated Property |
| Pvap | 37.05 | kPa | 451.52 | Calculated Property |
| Pvap | 60.05 | kPa | 469.40 | Calculated Property |
| Pvap | 93.32 | kPa | 487.28 | Calculated Property |
| Pvap | 139.77 | kPa | 505.16 | Calculated Property |
| Pvap | 202.66 | kPa | 523.04 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzonitrile, 4-methyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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