Chemical Properties of 2,5-Di(trifluoromethyl)benzoic acid, hexyl ester

InChI

InChI=1S/C15H16F6O2/c1-2-3-4-5-8-23-13(22)11-9-10(14(16,17)18)6-7-12(11)15(19,20)21/h6-7,9H,2-5,8H2,1H3

InChI Key

MJGZUTPPEGZCSK-UHFFFAOYSA-N

Formula

C15H16F6O2

SMILES

CCCCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F

Molecular Weight¹

342.28

• 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).
• 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
ω	0.7620		Relay (1.0) Calculated Property
ΔfG°	-1228.53	kJ/mol	Joback Calculated Property
ΔfH°gas	-1676.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.31	kJ/mol	Joback Calculated Property
ΔvapH°	71.72	kJ/mol	Relay (1.0) Calculated Property
IE	9.63	eV	Relay (1.0) Calculated Property
log10WS	-6.28		Relay (1.0) Calculated Property
logPoct/wat	5.461		Crippen Calculated Property
McVol	216.510	ml/mol	McGowan Calculated Property
Pc	1546.35	kPa	Joback Calculated Property
Inp	[1469.00; 1469.00]
Inp	1469.00		NIST
Inp	1469.00		NIST
Tboil	537.02	K	Relay (1.0) Calculated Property
Tc	740.05	K	Relay (1.0) Calculated Property
Tfus	304.88	K	Relay (1.0) Calculated Property
Vc	0.829	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[599.47; 670.91]	J/mol×K	[644.69; 818.80]
Cp,gas	599.47	J/mol×K	644.69	Joback Calculated Property
Cp,gas	613.28	J/mol×K	673.71	Joback Calculated Property
Cp,gas	626.28	J/mol×K	702.73	Joback Calculated Property
Cp,gas	638.51	J/mol×K	731.74	Joback Calculated Property
Cp,gas	650.00	J/mol×K	760.76	Joback Calculated Property
Cp,gas	660.78	J/mol×K	789.78	Joback Calculated Property
Cp,gas	670.91	J/mol×K	818.80	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Di(trifluoromethyl)benzoic acid, hexyl ester.

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.