Chemical Properties of 3-Fluoro-4-trifluoromethylbenzoic acid, 4-isopropylphenyl ester

InChI

InChI=1S/C17H14F4O2/c1-10(2)11-3-6-13(7-4-11)23-16(22)12-5-8-14(15(18)9-12)17(19,20)21/h3-10H,1-2H3

InChI Key

NQLMXWXNPVATAL-UHFFFAOYSA-N

Formula

C17H14F4O2

SMILES

CC(C)c1ccc(OC(=O)c2ccc(C(F)(F)F)c(F)c2)cc1

Molecular Weight¹

326.29

• 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	0.7066		Relay (1.0) Calculated Property
ΔfG°	-724.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-1086.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.87	kJ/mol	Joback Calculated Property
ΔvapH°	82.07	kJ/mol	Relay (1.0) Calculated Property
IE	8.82	eV	Relay (1.0) Calculated Property
log10WS	-5.97		Relay (1.0) Calculated Property
logPoct/wat	5.187		Crippen Calculated Property
McVol	217.390	ml/mol	McGowan Calculated Property
Pc	1826.28	kPa	Joback Calculated Property
Inp	[1903.00; 1903.00]
Inp	1903.00		NIST
Inp	1903.00		NIST
Tboil	595.12	K	Relay (1.0) Calculated Property
Tc	818.60	K	Relay (1.0) Calculated Property
Tfus	333.77	K	Relay (1.0) Calculated Property
Vc	0.791	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[603.82; 673.13]	J/mol×K	[726.36; 936.57]
Cp,gas	603.82	J/mol×K	726.36	Joback Calculated Property
Cp,gas	617.80	J/mol×K	761.39	Joback Calculated Property
Cp,gas	630.73	J/mol×K	796.43	Joback Calculated Property
Cp,gas	642.68	J/mol×K	831.46	Joback Calculated Property
Cp,gas	653.70	J/mol×K	866.50	Joback Calculated Property
Cp,gas	663.83	J/mol×K	901.53	Joback Calculated Property
Cp,gas	673.13	J/mol×K	936.57	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-4-trifluoromethylbenzoic acid, 4-isopropylphenyl ester.

Sources

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

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