Benzeneacetonitrile

Other names: (Cyanomethyl)benzene; 2-Phenylacetonitrile;

2-Phenylethanenitrile; Acetonitrile, phenyl-; Benzeneacetonitrile; Benzyl
cyanide; NSC 118418; Phenacetonitrile; Phenyl acetyl nitrile;
Phenylacetonitrile; Toluene, alpha-cyano-; UN 2470; USAF KF-21;
alpha-Cyanotoluene; alpha-Tolunitrile; omega-Cyanotoluene.
InChI: InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
InChI Key: SUSQOBVLVYHIEX-UHFFFAOYSA-N
Formula: C8H7N
SMILES: N#CCc1ccccc1
Molecular Weight: 117.15
CAS: 140-29-4

Physical Properties

Property Value Unit Source

PAff 805.50 kJ/mol NIST Webbook

BasG 774.80 kJ/mol NIST Webbook

fG 262.07 kJ/mol Joback Method

fHgas 192.96 kJ/mol Joback Method

fusH 12.02 kJ/mol Joback Method

vapH 60.50 0.70 kJ/mol NIST Webbook

IE 9.39 0.07 eV NIST Webbook

IE 9.32 0.05 eV NIST Webbook

IE 9.34 eV NIST Webbook

IE 9.50 0.04 eV NIST Webbook

IE 9.40 0.05 eV NIST Webbook

logPoct/wat 1.75 Crippen Method

Pc 3543.08 kPa Joback Method

Tboil 506.70 K NIST Webbook

Tboil 505.60 0.60 K NIST Webbook

Tboil 506.00 0.50 K NIST Webbook

Tboil 506.67 0.30 K NIST Webbook

 Property Value Unit Source

Tboil 506.65 0.50 K NIST Webbook

Tboil 501.20 3.00 K NIST Webbook

Tboil 506.65 1.00 K NIST Webbook

Tc 742.87 K Joback Method

Tfus 250.71 0.30 K NIST Webbook

Tfus 251.15 0.20 K NIST Webbook

Vc 0.40 m3/kg-mol Joback Method

Temperature Dependent Properties

Property Value Unit Temperature (K) Source

Cp,gas 201.73 J/molK 511.2 Joback Method

vapH 60.10 0.70 kJ/mol 305.5 NIST Webbook

vapH 54.80 kJ/mol 420.0 NIST Webbook

Sources

Joback Method: https://en.wikipedia.org/wiki/Joback_method

NIST Webbook: http://webbook.nist.gov/cgi/inchi/InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
Crippen Method: http://pubs.acs.org/doi/abs/10.1021/ci990307l

Legend

PAff: Proton affinity (kJ/mol).

BasG: Gas basicity (kJ/mol).
Cp,gas: Ideal gas heat capacity (J/molK).
fG: Standard Gibbs free energy of formation (kJ/mol).
fHgas: Enthalpy of formation at standard conditions (kJ/mol).
fusH: Enthalpy of fusion at standard conditions (kJ/mol).
vapH: Enthalpy of vaporization at standard conditions (kJ/mol).
vapH: Enthalpy of vaporization at a given temperature (kJ/mol).
IE: Ionization energy (eV).
logPoct/wat: Octanol/Water partition coefficient .
Pc: Critical Pressure (kPa).
Tboil: Normal Boiling Point Temperature (K).
Tc: Critical Temperature (K).
Tfus: Normal melting (fusion) point (K).
Vc: Critical Volume (m3/kg-mol).

Latest version available from:

https://www.chemeo.com/cid/42-127-4/Benzeneacetonitrile
Generated by Chemo on Tue, 21 Mar 2017 03:44:06 +0000.
Chemo (https://www.chemeo.com) is the biggest free database of chemical and physical data for the
process industry.