Chemical Properties of Benzonitrile, 2-methyl- (CAS 529-19-1)

InChI

InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3

InChI Key

NWPNXBQSRGKSJB-UHFFFAOYSA-N

Formula

C8H7N

SMILES

Cc1ccccc1C#N

Molecular Weight¹

117.15

CAS

529-19-1

Other Names

• 1-Cyano-2-methylbenzene
• 1-Methyl-2-cyanobenzene
• 2-Cyanotoluene
• 2-Methylbenzenecarbonitrile
• 2-Methylbenzonitrile
• 2-Toluenkarbonitril
• 2-Tolunitrile
• NSC 66549
• O-CYANOTOLUENE
• O-METHYLBENZONITRILE
• O-TOLUNITRILE
• O-TOLYNITRILE
• o-Toluic nitrile
• o-Toluonitrile
• o-Tolylnitrile
• o-toluenecarbonitrile

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3807		Relay (1.0) Calculated Property
ΔfG°	252.44	kJ/mol	Joback Calculated Property
ΔfH°gas	187.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.63	kJ/mol	Joback Calculated Property
ΔvapH°	57.78	kJ/mol	Relay (1.0) Calculated Property
IE	[9.38; 9.40]	eV
IE	9.40	eV	NIST
IE	9.38	eV	NIST
log10WS	-2.12		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	[172.60; 172.60]
Inp	172.60		NIST
Inp	172.60		NIST
I	[1912.00; 1912.00]
I	1912.00		NIST
I	1912.00		NIST
Tboil	[477.90; 478.35]	K
Tboil	478.20	K	NIST
Tboil	477.90 ± 0.60	K	NIST
Tboil	478.00 ± 0.50	K	NIST
Tboil	478.35 ± 1.00	K	NIST
Tc	728.30	K	Relay (1.0) Calculated Property
Tfus	[260.90; 262.75]	K
Tfus	262.53 ± 0.30	K	NIST
Tfus	262.75 ± 0.25	K	NIST
Tfus	260.90 ± 0.35	K	NIST
Tfus	261.10 ± 0.02	K	NIST
Vc	0.367	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
Pvap	[0.02; 0.27]	kPa	[287.40; 324.20]
Pvap	0.02	kPa	287.40	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.02	kPa	289.20	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.03	kPa	290.30	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.03	kPa	292.40	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.04	kPa	296.30	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.05	kPa	298.10	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.06	kPa	300.70	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.08	kPa	305.10	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.10	kPa	308.20	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.12	kPa	311.00	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.13	kPa	312.00	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.12	kPa	312.00	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.15	kPa	314.90	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.16	kPa	316.10	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.19	kPa	318.10	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.22	kPa	321.10	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.24	kPa	322.20	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.27	kPa	324.20	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[352.52; 509.67]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.42131e+01
Coefficient B			-3.87747e+03
Coefficient C			-7.40760e+01
Temperature range, min.			352.52
Temperature range, max.			509.67
Pvap	1.33	kPa	352.52	Calculated Property
Pvap	3.03	kPa	369.98	Calculated Property
Pvap	6.29	kPa	387.44	Calculated Property
Pvap	12.09	kPa	404.90	Calculated Property
Pvap	21.76	kPa	422.36	Calculated Property
Pvap	37.03	kPa	439.83	Calculated Property
Pvap	60.02	kPa	457.29	Calculated Property
Pvap	93.28	kPa	474.75	Calculated Property
Pvap	139.74	kPa	492.21	Calculated Property
Pvap	202.66	kPa	509.67	Calculated Property

Similar Compounds

Find more compounds similar to Benzonitrile, 2-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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