- InChI
- InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
- InChI Key
- BOHCMQZJWOGWTA-UHFFFAOYSA-N
- Formula
- C8H7N
- SMILES
- Cc1cccc(C#N)c1
- Molecular Weight1
- 117.15
- CAS
- 620-22-4
- Other Names
-
- 1-Methyl-3-cyanobenzene
- 3-Cyanotoluene
- 3-Methylbenzonitrile
- 3-Toluenkarbonitril
- 3-Tolunitrile
- M-CYANOTOLUENE
- M-METHYLBENZONITRILE
- M-TOLUNITRILE
- M-TOLYNITRILE
- MTN
- NSC 75453
- Nitril kyseliny m-toluylove
- m-Toluenenitrile
- m-Toluonitrile
- m-Tolylnitrile
- meta-Tolunitrile
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 252.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 181.49 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 11.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.82 | kJ/mol | Joback Calculated Property |
| IE | [9.34; 9.66] | eV |
|
| IE | 9.58 ± 0.05 | eV | NIST |
| IE | 9.66 ± 0.05 | eV | NIST |
| IE | 9.34 | eV | NIST |
| IE | 9.40 | eV | NIST |
| log10WS | -2.30 | Crippen Calculated Property | |
| logPoct/wat | 1.867 | Crippen Calculated Property | |
| McVol | 101.200 | ml/mol | McGowan Calculated Property |
| Pc | 3480.65 | kPa | Joback Calculated Property |
| Tboil | [487.30; 487.90] | K |
|
| Tboil | 487.30 ± 0.60 | K | NIST |
| Tboil | 487.90 ± 0.50 | K | NIST |
| Tc | 749.09 | K | Joback Calculated Property |
| Tfus | 283.85 | K | Joback Calculated Property |
| Vc | 0.402 | m3/kmol | Joback 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 | 50.80 | kJ/mol | 394.00 | NIST |
| Pvap | [7.20e-03; 0.10] | kPa | [279.80; 313.70] |
|
| Pvap | 7.20e-03 | kPa | 279.80 | Benchma... |
| Pvap | 8.29e-03 | kPa | 281.30 | Benchma... |
| Pvap | 0.01 | kPa | 283.70 | Benchma... |
| Pvap | 0.01 | kPa | 285.70 | Benchma... |
| Pvap | 0.02 | kPa | 288.30 | Benchma... |
| Pvap | 0.02 | kPa | 290.30 | Benchma... |
| Pvap | 0.02 | kPa | 292.40 | Benchma... |
| Pvap | 0.03 | kPa | 294.30 | Benchma... |
| Pvap | 0.03 | kPa | 297.20 | Benchma... |
| Pvap | 0.04 | kPa | 300.00 | Benchma... |
| Pvap | 0.05 | kPa | 302.10 | Benchma... |
| Pvap | 0.05 | kPa | 304.10 | Benchma... |
| Pvap | 0.07 | kPa | 307.70 | Benchma... |
| Pvap | 0.08 | kPa | 309.20 | Benchma... |
| Pvap | 0.08 | kPa | 310.10 | Benchma... |
| Pvap | 0.09 | kPa | 312.00 | Benchma... |
| Pvap | 0.10 | kPa | 313.70 | Benchma... |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [357.70; 373.20] | K | [1.30; 2.70] |
|
| Tboilr | 357.70 | K | 1.30 | NIST |
| Tboilr | 373.20 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [358.92; 519.52] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.41522e+01 | |||
| Coefficient B | -3.91841e+03 | |||
| Coefficient C | -7.63000e+01 | |||
| Temperature range, min. | 358.92 | |||
| Temperature range, max. | 519.52 | |||
| Pvap | 1.33 | kPa | 358.92 | Calculated Property |
| Pvap | 3.04 | kPa | 376.76 | Calculated Property |
| Pvap | 6.31 | kPa | 394.61 | Calculated Property |
| Pvap | 12.13 | kPa | 412.45 | Calculated Property |
| Pvap | 21.83 | kPa | 430.30 | Calculated Property |
| Pvap | 37.13 | kPa | 448.14 | Calculated Property |
| Pvap | 60.15 | kPa | 465.99 | Calculated Property |
| Pvap | 93.43 | kPa | 483.83 | Calculated Property |
| Pvap | 139.84 | kPa | 501.68 | Calculated Property |
| Pvap | 202.63 | kPa | 519.52 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzonitrile, 3-methyl-.
Sources
- 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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