Chemical Properties of 3-Fluoro-4-trifluoromethylbenzoic acid, 8-chlorooctyl ester

InChI

InChI=1S/C16H19ClF4O2/c17-9-5-3-1-2-4-6-10-23-15(22)12-7-8-13(14(18)11-12)16(19,20)21/h7-8,11H,1-6,9-10H2

InChI Key

PZBQIEYSGXZFQD-UHFFFAOYSA-N

Formula

C16H19ClF4O2

SMILES

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

Molecular Weight¹

354.77

• 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°	-845.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-1213.71	kJ/mol	Joback Calculated Property
ΔfusH°	42.35	kJ/mol	Joback Calculated Property
ΔvapH°	63.79	kJ/mol	Joback Calculated Property
log10WS	-6.23		Crippen Calculated Property
logPoct/wat	5.581		Crippen Calculated Property
McVol	239.300	ml/mol	McGowan Calculated Property
Pc	1473.62	kPa	Joback Calculated Property
Inp	[2049.00; 2049.00]
Inp	2049.00		NIST
Inp	2049.00		NIST
Tboil	709.69	K	Joback Calculated Property
Tc	892.60	K	Joback Calculated Property
Tfus	428.40	K	Joback Calculated Property
Vc	0.958	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[662.91; 734.87]	J/mol×K	[709.69; 892.60]
Cp,gas	662.91	J/mol×K	709.69	Joback Calculated Property
Cp,gas	676.84	J/mol×K	740.18	Joback Calculated Property
Cp,gas	689.95	J/mol×K	770.66	Joback Calculated Property
Cp,gas	702.28	J/mol×K	801.15	Joback Calculated Property
Cp,gas	713.85	J/mol×K	831.63	Joback Calculated Property
Cp,gas	724.71	J/mol×K	862.12	Joback Calculated Property
Cp,gas	734.87	J/mol×K	892.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-4-trifluoromethylbenzoic acid, 8-chlorooctyl ester.

Sources

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

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