Chemical Properties of Hexanoic acid, 3,5,5-trimethyl-, 2-chloro-6-fluorophenyl ester

InChI

InChI=1S/C15H20ClFO2/c1-10(9-15(2,3)4)8-13(18)19-14-11(16)6-5-7-12(14)17/h5-7,10H,8-9H2,1-4H3

InChI Key

XPLONZOJIRMXHQ-UHFFFAOYSA-N

Formula

C15H20ClFO2

SMILES

CC(CC(=O)Oc1c(F)cccc1Cl)CC(C)(C)C

Molecular Weight¹

286.77

• 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°	-271.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-610.02	kJ/mol	Joback Calculated Property
ΔfusH°	27.00	kJ/mol	Joback Calculated Property
ΔvapH°	63.62	kJ/mol	Joback Calculated Property
log10WS	-5.25		Crippen Calculated Property
logPoct/wat	4.847		Crippen Calculated Property
McVol	219.900	ml/mol	McGowan Calculated Property
Pc	1786.37	kPa	Joback Calculated Property
Inp	[1743.00; 1743.00]
Inp	1743.00		NIST
Inp	1743.00		NIST
Tboil	688.56	K	Joback Calculated Property
Tc	896.76	K	Joback Calculated Property
Tfus	400.36	K	Joback Calculated Property
Vc	0.842	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[586.11; 665.27]	J/mol×K	[688.56; 896.76]
Cp,gas	586.11	J/mol×K	688.56	Joback Calculated Property
Cp,gas	601.65	J/mol×K	723.26	Joback Calculated Property
Cp,gas	616.20	J/mol×K	757.96	Joback Calculated Property
Cp,gas	629.79	J/mol×K	792.66	Joback Calculated Property
Cp,gas	642.47	J/mol×K	827.36	Joback Calculated Property
Cp,gas	654.29	J/mol×K	862.06	Joback Calculated Property
Cp,gas	665.27	J/mol×K	896.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, 2-chloro-6-fluorophenyl ester.

Sources

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

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