Chemical Properties of Fumaric acid, 2-octyl 2-chloro-6-fluorophenyl ester

InChI

InChI=1S/C18H22ClFO4/c1-3-4-5-6-8-13(2)23-16(21)11-12-17(22)24-18-14(19)9-7-10-15(18)20/h7,9-13H,3-6,8H2,1-2H3/b12-11+

InChI Key

PWUGCMCFYJGEIY-VAWYXSNFSA-N

Formula

C18H22ClFO4

SMILES

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

Molecular Weight¹

356.82

• 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°	-402.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-790.77	kJ/mol	Joback Calculated Property
ΔfusH°	45.17	kJ/mol	Joback Calculated Property
ΔvapH°	80.71	kJ/mol	Joback Calculated Property
log10WS	-5.82		Crippen Calculated Property
logPoct/wat	4.843		Crippen Calculated Property
McVol	265.310	ml/mol	McGowan Calculated Property
Pc	1508.15	kPa	Joback Calculated Property
Inp	[2289.00; 2289.00]
Inp	2289.00		NIST
Inp	2289.00		NIST
Tboil	840.88	K	Joback Calculated Property
Tc	1047.60	K	Joback Calculated Property
Tfus	498.83	K	Joback Calculated Property
Vc	1.024	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[768.80; 836.26]	J/mol×K	[840.88; 1047.60]
Cp,gas	768.80	J/mol×K	840.88	Joback Calculated Property
Cp,gas	782.46	J/mol×K	875.33	Joback Calculated Property
Cp,gas	795.11	J/mol×K	909.79	Joback Calculated Property
Cp,gas	806.79	J/mol×K	944.24	Joback Calculated Property
Cp,gas	817.52	J/mol×K	978.70	Joback Calculated Property
Cp,gas	827.33	J/mol×K	1013.15	Joback Calculated Property
Cp,gas	836.26	J/mol×K	1047.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-octyl 2-chloro-6-fluorophenyl ester.

Sources

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

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