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

InChI

InChI=1S/C17H20F6O2/c1-2-3-4-5-6-7-10-25-15(24)13-11-12(16(18,19)20)8-9-14(13)17(21,22)23/h8-9,11H,2-7,10H2,1H3

InChI Key

JHDIOKLRIOPDCI-UHFFFAOYSA-N

Formula

C17H20F6O2

SMILES

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

Molecular Weight¹

370.33

• 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°	-1211.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-1619.58	kJ/mol	Joback Calculated Property
ΔfusH°	39.49	kJ/mol	Joback Calculated Property
ΔvapH°	58.70	kJ/mol	Joback Calculated Property
log10WS	-6.85		Crippen Calculated Property
logPoct/wat	6.242		Crippen Calculated Property
McVol	244.690	ml/mol	McGowan Calculated Property
Pc	1336.86	kPa	Joback Calculated Property
Inp	[1648.00; 1648.00]
Inp	1648.00		NIST
Inp	1648.00		NIST
Tboil	690.45	K	Joback Calculated Property
Tc	864.25	K	Joback Calculated Property
Tfus	413.35	K	Joback Calculated Property
Vc	0.990	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[706.21; 782.01]	J/mol×K	[690.45; 864.25]
Cp,gas	706.21	J/mol×K	690.45	Joback Calculated Property
Cp,gas	720.83	J/mol×K	719.42	Joback Calculated Property
Cp,gas	734.60	J/mol×K	748.38	Joback Calculated Property
Cp,gas	747.56	J/mol×K	777.35	Joback Calculated Property
Cp,gas	759.75	J/mol×K	806.31	Joback Calculated Property
Cp,gas	771.22	J/mol×K	835.28	Joback Calculated Property
Cp,gas	782.01	J/mol×K	864.25	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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