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

InChI

InChI=1S/C19H21F5O4/c1-9(2)7-27-18(25)10-5-3-4-6-11(10)19(26)28-8-12-13(20)15(22)17(24)16(23)14(12)21/h9-11H,3-8H2,1-2H3

InChI Key

KWPNBZBXANGOOP-UHFFFAOYSA-N

Formula

C19H21F5O4

SMILES

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

Molecular Weight¹

408.36

• 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°	-1254.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-1697.76	kJ/mol	Joback Calculated Property
ΔfusH°	47.42	kJ/mol	Joback Calculated Property
ΔvapH°	77.43	kJ/mol	Joback Calculated Property
log10WS	-5.93		Crippen Calculated Property
logPoct/wat	4.431		Crippen Calculated Property
McVol	267.680	ml/mol	McGowan Calculated Property
Pc	1332.96	kPa	Joback Calculated Property
Inp	[2108.00; 2108.00]
Inp	2108.00		NIST
Inp	2108.00		NIST
Tboil	849.07	K	Joback Calculated Property
Tc	1048.73	K	Joback Calculated Property
Tfus	528.32	K	Joback Calculated Property
Vc	1.056	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[852.22; 921.16]	J/mol×K	[849.07; 1048.73]
Cp,gas	852.22	J/mol×K	849.07	Joback Calculated Property
Cp,gas	866.84	J/mol×K	882.35	Joback Calculated Property
Cp,gas	880.21	J/mol×K	915.62	Joback Calculated Property
Cp,gas	892.32	J/mol×K	948.90	Joback Calculated Property
Cp,gas	903.19	J/mol×K	982.18	Joback Calculated Property
Cp,gas	912.80	J/mol×K	1015.46	Joback Calculated Property
Cp,gas	921.16	J/mol×K	1048.73	Joback Calculated Property

Similar Compounds

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

Sources

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

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