Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, 3-fluorophenyl octyl ester

InChI

InChI=1S/C22H31FO4/c1-2-3-4-5-6-9-15-26-21(24)19-13-7-8-14-20(19)22(25)27-18-12-10-11-17(23)16-18/h10-12,16,19-20H,2-9,13-15H2,1H3

InChI Key

RMBWDOAYNPQBQY-UHFFFAOYSA-N

Formula

C22H31FO4

SMILES

CCCCCCCCOC(=O)C1CCCCC1C(=O)Oc1cccc(F)c1

Molecular Weight¹

378.48

• 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	0.9009		Relay (1.0) Calculated Property
ΔfG°	-408.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-1028.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.95	kJ/mol	Joback Calculated Property
ΔvapH°	107.62	kJ/mol	Relay (1.0) Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-6.21		Relay (1.0) Calculated Property
logPoct/wat	5.441		Crippen Calculated Property
McVol	302.870	ml/mol	McGowan Calculated Property
Pc	1280.08	kPa	Joback Calculated Property
Inp	[2602.00; 2602.00]
Inp	2602.00		NIST
Inp	2602.00		NIST
Tboil	659.51	K	Relay (1.0) Calculated Property
Tc	885.28	K	Relay (1.0) Calculated Property
Tfus	324.31	K	Relay (1.0) Calculated Property
Vc	1.102	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1003.94; 1081.64]	J/mol×K	[901.15; 1114.21]
Cp,gas	1003.94	J/mol×K	901.15	Joback Calculated Property
Cp,gas	1020.63	J/mol×K	936.66	Joback Calculated Property
Cp,gas	1035.78	J/mol×K	972.17	Joback Calculated Property
Cp,gas	1049.43	J/mol×K	1007.68	Joback Calculated Property
Cp,gas	1061.61	J/mol×K	1043.19	Joback Calculated Property
Cp,gas	1072.33	J/mol×K	1078.70	Joback Calculated Property
Cp,gas	1081.64	J/mol×K	1114.21	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, 3-fluorophenyl octyl ester.

Sources

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

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