Chemical Properties of Fumaric acid, 2-isopropoxyphenyl 8-chlorooctyl ester

InChI

InChI=1S/C21H29ClO5/c1-17(2)26-18-11-7-8-12-19(18)27-21(24)14-13-20(23)25-16-10-6-4-3-5-9-15-22/h7-8,11-14,17H,3-6,9-10,15-16H2,1-2H3/b14-13+

InChI Key

PFPALQAZHAFJKV-BUHFOSPRSA-N

Formula

C21H29ClO5

SMILES

CC(C)Oc1ccccc1OC(=O)C=CC(=O)OCCCCCCCCCl

Molecular Weight¹

396.90

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	1.0488		Relay (1.0) Calculated Property
ΔfG°	-278.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-932.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.44	kJ/mol	Joback Calculated Property
ΔvapH°	112.38	kJ/mol	Relay (1.0) Calculated Property
IE	8.95	eV	Relay (1.0) Calculated Property
log10WS	-5.68		Relay (1.0) Calculated Property
logPoct/wat	5.058		Crippen Calculated Property
McVol	311.680	ml/mol	McGowan Calculated Property
Pc	1257.48	kPa	Joback Calculated Property
Inp	[2835.00; 2835.00]
Inp	2835.00		NIST
Inp	2835.00		NIST
Tboil	641.52	K	Relay (1.0) Calculated Property
Tc	873.77	K	Relay (1.0) Calculated Property
Tfus	328.79	K	Relay (1.0) Calculated Property
Vc	1.122	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[965.34; 1032.54]	J/mol×K	[927.69; 1141.23]
Cp,gas	965.34	J/mol×K	927.69	Joback Calculated Property
Cp,gas	979.57	J/mol×K	963.28	Joback Calculated Property
Cp,gas	992.55	J/mol×K	998.87	Joback Calculated Property
Cp,gas	1004.30	J/mol×K	1034.46	Joback Calculated Property
Cp,gas	1014.86	J/mol×K	1070.05	Joback Calculated Property
Cp,gas	1024.27	J/mol×K	1105.64	Joback Calculated Property
Cp,gas	1032.54	J/mol×K	1141.23	Joback Calculated Property
η	[0.0000242; 0.0003084]	Pa×s	[541.76; 927.69]
η	0.0003084	Pa×s	541.76	Joback Calculated Property
η	0.0001611	Pa×s	606.08	Joback Calculated Property
η	0.0000953	Pa×s	670.40	Joback Calculated Property
η	0.0000619	Pa×s	734.72	Joback Calculated Property
η	0.0000430	Pa×s	799.05	Joback Calculated Property
η	0.0000316	Pa×s	863.37	Joback Calculated Property
η	0.0000242	Pa×s	927.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-isopropoxyphenyl 8-chlorooctyl ester.

Sources

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

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