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

InChI

InChI=1S/C20H23F5O4/c1-2-3-6-9-28-19(26)11-7-4-5-8-12(11)20(27)29-10-13-14(21)16(23)18(25)17(24)15(13)22/h11-12H,2-10H2,1H3

InChI Key

SFBSWRBZRZXGIN-UHFFFAOYSA-N

Formula

C20H23F5O4

SMILES

CCCCCOC(=O)C1CCCCC1C(=O)OCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

422.39

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.8691		Relay (1.0) Calculated Property
ΔfG°	-1243.37	kJ/mol	Joback Calculated Property
ΔfH°gas	-1565.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.53	kJ/mol	Joback Calculated Property
ΔvapH°	98.16	kJ/mol	Relay (1.0) Calculated Property
IE	9.28	eV	Relay (1.0) Calculated Property
log10WS	-7.01		Relay (1.0) Calculated Property
logPoct/wat	4.965		Crippen Calculated Property
McVol	281.770	ml/mol	McGowan Calculated Property
Pc	1237.22	kPa	Joback Calculated Property
Inp	[2241.00; 2241.00]
Inp	2241.00		NIST
Inp	2241.00		NIST
Tboil	628.66	K	Relay (1.0) Calculated Property
Tc	835.11	K	Relay (1.0) Calculated Property
Tfus	327.81	K	Relay (1.0) Calculated Property
Vc	1.033	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[910.35; 979.09]	J/mol×K	[872.39; 1072.56]
Cp,gas	910.35	J/mol×K	872.39	Joback Calculated Property
Cp,gas	925.04	J/mol×K	905.75	Joback Calculated Property
Cp,gas	938.43	J/mol×K	939.11	Joback Calculated Property
Cp,gas	950.53	J/mol×K	972.47	Joback Calculated Property
Cp,gas	961.34	J/mol×K	1005.84	Joback Calculated Property
Cp,gas	970.86	J/mol×K	1039.20	Joback Calculated Property
Cp,gas	979.09	J/mol×K	1072.56	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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