Chemical Properties of Benzonitrile, 3-methyl- (CAS 620-22-4)

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

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.3848		Relay (1.0) Calculated Property
ΔfG°	252.44	kJ/mol	Joback Calculated Property
ΔfH°gas	196.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.63	kJ/mol	Joback Calculated Property
ΔvapH°	56.87	kJ/mol	Relay (1.0) 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	-2.01		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
Tboil	[487.30; 487.90]	K
Tboil	487.30 ± 0.60	K	NIST
Tboil	487.90 ± 0.50	K	NIST
Tc	723.11	K	Relay (1.0) Calculated Property
Tfus	260.74	K	Relay (1.0) Calculated Property
Vc	0.371	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	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	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	8.29e-03	kPa	281.30	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.01	kPa	283.70	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.01	kPa	285.70	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.02	kPa	288.30	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.02	kPa	290.30	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.02	kPa	292.40	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.03	kPa	294.30	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.03	kPa	297.20	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.04	kPa	300.00	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.05	kPa	302.10	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.05	kPa	304.10	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.07	kPa	307.70	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.08	kPa	309.20	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.08	kPa	310.10	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.09	kPa	312.00	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Pvap	0.10	kPa	313.70	Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study

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 Yaws Handbook of Vapor Pressure
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

• 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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