- InChI
- InChI=1S/C9H9N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5H2,1H3
- InChI Key
- WOJADIOTNFDWNQ-UHFFFAOYSA-N
- Formula
- C9H9N
- SMILES
- Cc1cccc(CC#N)c1
- Molecular Weight1
- 131.17
- CAS
- 2947-60-6
- Other Names
-
- m-Xylyl cyanide
- m-Methylbenzyl cyanide
- m-Tolylacetonitrile
- m-Methylphenylacetonitrile
- 3-Tolylacetonitrile
- 3-Methylphenylacetonitrile
- Benzeneacetonitrile, 3-methyl-
- NSC 20695
- 3-Tolylacetic acid nitrile
- 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).
- 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 | 0.4667 | Relay (1.0) Calculated Property | |
| ΔfG° | 260.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 172.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.18 ± 0.04 | eV | NIST |
| log10WS | -2.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.061 | Crippen Calculated Property | |
| McVol | 115.290 | ml/mol | McGowan Calculated Property |
| Pc | 3117.52 | kPa | Joback Calculated Property |
| Tboil | 513.70 | K | NIST |
| Tc | 744.10 | K | Relay (1.0) Calculated Property |
| Tfus | 245.42 | K | Relay (1.0) Calculated Property |
| Vc | 0.421 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [243.50; 300.78] | J/mol×K | [539.06; 767.65] | 
|
| Cp,gas | 243.50 | J/mol×K | 539.06 | Joback Calculated Property |
| Cp,gas | 254.71 | J/mol×K | 577.16 | Joback Calculated Property |
| Cp,gas | 265.21 | J/mol×K | 615.26 | Joback Calculated Property |
| Cp,gas | 275.04 | J/mol×K | 653.35 | Joback Calculated Property |
| Cp,gas | 284.23 | J/mol×K | 691.45 | Joback Calculated Property |
| Cp,gas | 292.80 | J/mol×K | 729.55 | Joback Calculated Property |
| Cp,gas | 300.78 | J/mol×K | 767.65 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methylbenzyl cyanide.
Sources
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