Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, isohexyl pentafluorobenzyl ester

InChI

InChI=1S/C21H25F5O4/c1-11(2)6-5-9-29-20(27)12-7-3-4-8-13(12)21(28)30-10-14-15(22)17(24)19(26)18(25)16(14)23/h11-13H,3-10H2,1-2H3

InChI Key

QLGOMQFQIQIHSK-UHFFFAOYSA-N

Formula

C21H25F5O4

SMILES

CC(C)CCCOC(=O)C1CCCCC1C(=O)OCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

436.41

• 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°	-1237.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-1739.04	kJ/mol	Joback Calculated Property
ΔfusH°	52.60	kJ/mol	Joback Calculated Property
ΔvapH°	81.89	kJ/mol	Joback Calculated Property
log10WS	-6.76		Crippen Calculated Property
logPoct/wat	5.211		Crippen Calculated Property
McVol	295.860	ml/mol	McGowan Calculated Property
Pc	1164.04	kPa	Joback Calculated Property
Inp	[2295.00; 2295.00]
Inp	2295.00		NIST
Inp	2295.00		NIST
Tboil	894.83	K	Joback Calculated Property
Tc	1098.49	K	Joback Calculated Property
Tfus	550.86	K	Joback Calculated Property
Vc	1.167	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[970.13; 1038.47]	J/mol×K	[894.83; 1098.49]
Cp,gas	970.13	J/mol×K	894.83	Joback Calculated Property
Cp,gas	985.01	J/mol×K	928.77	Joback Calculated Property
Cp,gas	998.48	J/mol×K	962.72	Joback Calculated Property
Cp,gas	1010.56	J/mol×K	996.66	Joback Calculated Property
Cp,gas	1021.25	J/mol×K	1030.61	Joback Calculated Property
Cp,gas	1030.55	J/mol×K	1064.55	Joback Calculated Property
Cp,gas	1038.47	J/mol×K	1098.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, isohexyl pentafluorobenzyl ester.

Sources

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

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