Chemical Properties of 5-Fluoro-2-trifluoromethylbenzoic acid, 4-cyanophenyl ester

InChI

InChI=1S/C15H7F4NO2/c16-10-3-6-13(15(17,18)19)12(7-10)14(21)22-11-4-1-9(8-20)2-5-11/h1-7H

InChI Key

YXLUOUCSWZWZRV-UHFFFAOYSA-N

Formula

C15H7F4NO2

SMILES

N#Cc1ccc(OC(=O)c2cc(F)ccc2C(F)(F)F)cc1

Molecular Weight¹

309.22

• 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).
• 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).
• I_np : Non-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
ΔfG°	-605.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-787.39	kJ/mol	Joback Calculated Property
ΔfusH°	30.72	kJ/mol	Joback Calculated Property
ΔvapH°	70.59	kJ/mol	Joback Calculated Property
log10WS	-5.35		Crippen Calculated Property
logPoct/wat	3.935		Crippen Calculated Property
McVol	190.590	ml/mol	McGowan Calculated Property
Pc	2102.27	kPa	Joback Calculated Property
Inp	[1921.00; 1921.00]
Inp	1921.00		NIST
Inp	1921.00		NIST
Tboil	783.12	K	Joback Calculated Property
Tc	1007.15	K	Joback Calculated Property
Tfus	491.14	K	Joback Calculated Property
Vc	0.770	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[515.42; 561.84]	J/mol×K	[783.12; 1007.15]
Cp,gas	515.42	J/mol×K	783.12	Joback Calculated Property
Cp,gas	525.19	J/mol×K	820.46	Joback Calculated Property
Cp,gas	534.08	J/mol×K	857.80	Joback Calculated Property
Cp,gas	542.14	J/mol×K	895.13	Joback Calculated Property
Cp,gas	549.42	J/mol×K	932.47	Joback Calculated Property
Cp,gas	555.97	J/mol×K	969.81	Joback Calculated Property
Cp,gas	561.84	J/mol×K	1007.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Fluoro-2-trifluoromethylbenzoic acid, 4-cyanophenyl ester.

Sources

• 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.