Chemical Properties of 4-Fluoro-2-trifluoromethylbenzoic acid, nonyl ester

InChI

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

InChI Key

MYQCUQGDRDVWNG-UHFFFAOYSA-N

Formula

C17H22F4O2

SMILES

CCCCCCCCCOC(=O)c1ccc(F)cc1C(F)(F)F

Molecular Weight¹

334.35

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1301.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.32	kJ/mol	Joback Calculated Property
ΔvapH°	81.53	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.46		Relay (1.0) Calculated Property
logPoct/wat	5.752		Crippen Calculated Property
McVol	241.150	ml/mol	McGowan Calculated Property
Pc	1366.68	kPa	Joback Calculated Property
Inp	[1814.00; 1814.00]
Inp	1814.00		NIST
Inp	1814.00		NIST
Tboil	576.72	K	Relay (1.0) Calculated Property
Tfus	275.72	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[681.61; 762.22]	J/mol×K	[677.27; 852.82]
Cp,gas	681.61	J/mol×K	677.27	Joback Calculated Property
Cp,gas	697.12	J/mol×K	706.53	Joback Calculated Property
Cp,gas	711.76	J/mol×K	735.79	Joback Calculated Property
Cp,gas	725.56	J/mol×K	765.04	Joback Calculated Property
Cp,gas	738.54	J/mol×K	794.30	Joback Calculated Property
Cp,gas	750.76	J/mol×K	823.56	Joback Calculated Property
Cp,gas	762.22	J/mol×K	852.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Fluoro-2-trifluoromethylbenzoic acid, nonyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.