Chemical Properties of m-Trifluoromethylbenzonitrile (CAS 368-77-4)

InChI

InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H

InChI Key

OGOBINRVCUWLGN-UHFFFAOYSA-N

Formula

C8H4F3N

SMILES

N#Cc1cccc(C(F)(F)F)c1

Molecular Weight¹

171.12

CAS

368-77-4

Other Names

• «alpha»,«alpha»,«alpha»-Trifluoro-m-tolunitrile
• 3-Trifluoromethylbenzonitrile
• Benzonitrile, 3-(trifluoromethyl)-
• 3-(CF3)-C6H4-CN
• «alpha»,«alpha»,«alpha»-trifluoro-m-toluonitrile

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3950		Relay (1.0) Calculated Property
PAff	791.40	kJ/mol	NIST
BasG	760.80	kJ/mol	NIST
EA	0.67 ± 0.10	eV	NIST
ΔfG°	-329.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-435.33	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.46	kJ/mol	Joback Calculated Property
ΔvapH°	55.65	kJ/mol	Relay (1.0) Calculated Property
IE	10.26	eV	Relay (1.0) Calculated Property
log10WS	-2.58		Relay (1.0) Calculated Property
logPoct/wat	2.577		Crippen Calculated Property
McVol	106.510	ml/mol	McGowan Calculated Property
Pc	3049.04	kPa	Joback Calculated Property
Tboil	[462.00; 462.20]	K
Tboil	462.00	K	NIST
Tboil	462.20	K	NIST
Tc	661.86	K	Relay (1.0) Calculated Property
Tfus	281.78	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[145.00; 309.65]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.31900e+01
Coefficient B			7.21400e-01
Coefficient C			-5.65560e-04
Coefficient D			1.67000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	145.00	J/mol×K	273.00	Calculated Property
Cp,gas	178.64	J/mol×K	353.78	Calculated Property
Cp,gas	207.20	J/mol×K	434.56	Calculated Property
Cp,gas	231.23	J/mol×K	515.33	Calculated Property
Cp,gas	251.25	J/mol×K	596.11	Calculated Property
Cp,gas	267.78	J/mol×K	676.89	Calculated Property
Cp,gas	281.36	J/mol×K	757.67	Calculated Property
Cp,gas	292.51	J/mol×K	838.44	Calculated Property
Cp,gas	301.77	J/mol×K	919.22	Calculated Property
Cp,gas	309.65	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to m-Trifluoromethylbenzonitrile.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.