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

InChI

InChI=1S/C16H18F6O2/c1-2-3-4-5-6-9-24-14(23)12-10-11(15(17,18)19)7-8-13(12)16(20,21)22/h7-8,10H,2-6,9H2,1H3

InChI Key

JCOLHBBBQMNISZ-UHFFFAOYSA-N

Formula

C16H18F6O2

SMILES

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

Molecular Weight¹

356.30

• 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°	-1220.11	kJ/mol	Joback Calculated Property
ΔfH°gas	-1598.94	kJ/mol	Joback Calculated Property
ΔfusH°	36.90	kJ/mol	Joback Calculated Property
ΔvapH°	56.47	kJ/mol	Joback Calculated Property
log10WS	-6.43		Crippen Calculated Property
logPoct/wat	5.851		Crippen Calculated Property
McVol	230.600	ml/mol	McGowan Calculated Property
Pc	1435.89	kPa	Joback Calculated Property
Inp	[1555.00; 1555.00]
Inp	1555.00		NIST
Inp	1555.00		NIST
Tboil	667.57	K	Joback Calculated Property
Tc	841.31	K	Joback Calculated Property
Tfus	402.08	K	Joback Calculated Property
Vc	0.933	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[652.24; 725.93]	J/mol×K	[667.57; 841.31]
Cp,gas	652.24	J/mol×K	667.57	Joback Calculated Property
Cp,gas	666.46	J/mol×K	696.53	Joback Calculated Property
Cp,gas	679.86	J/mol×K	725.48	Joback Calculated Property
Cp,gas	692.46	J/mol×K	754.44	Joback Calculated Property
Cp,gas	704.32	J/mol×K	783.40	Joback Calculated Property
Cp,gas	715.46	J/mol×K	812.35	Joback Calculated Property
Cp,gas	725.93	J/mol×K	841.31	Joback Calculated Property

Similar Compounds

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

Sources

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

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