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

InChI

InChI=1S/C17H22F4O2/c1-2-3-4-5-6-7-8-11-23-16(22)13-9-10-15(18)14(12-13)17(19,20)21/h9-10,12H,2-8,11H2,1H3

InChI Key

JBBYOVVZFTYPCB-UHFFFAOYSA-N

Formula

C17H22F4O2

SMILES

CCCCCCCCCOC(=O)c1ccc(F)c(C(F)(F)F)c1

Molecular Weight¹

334.35

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ω	0.8473		Relay (1.0) Calculated Property
ΔfH°gas	-1304.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.74	kJ/mol	Joback Calculated Property
ΔvapH°	80.64	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.48		Relay (1.0) Calculated Property
logPoct/wat	5.752		Crippen Calculated Property
McVol	241.150	ml/mol	McGowan Calculated Property
Pc	1409.07	kPa	Joback Calculated Property
Inp	[1831.00; 1831.00]
Inp	1831.00		NIST
Inp	1831.00		NIST
Tboil	581.35	K	Relay (1.0) Calculated Property
Tc	749.92	K	Relay (1.0) Calculated Property
Tfus	287.16	K	Relay (1.0) Calculated Property
Vc	0.911	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[688.03; 767.70]	J/mol×K	[695.14; 873.15]
Cp,gas	688.03	J/mol×K	695.14	Joback Calculated Property
Cp,gas	703.30	J/mol×K	724.81	Joback Calculated Property
Cp,gas	717.74	J/mol×K	754.48	Joback Calculated Property
Cp,gas	731.37	J/mol×K	784.15	Joback Calculated Property
Cp,gas	744.21	J/mol×K	813.81	Joback Calculated Property
Cp,gas	756.32	J/mol×K	843.48	Joback Calculated Property
Cp,gas	767.70	J/mol×K	873.15	Joback Calculated Property

Similar Compounds

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

Sources

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

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