Chemical Properties of Fumaric acid, butyl pentachlorophenyl ester

InChI

InChI=1S/C14H11Cl5O4/c1-2-3-6-22-7(20)4-5-8(21)23-14-12(18)10(16)9(15)11(17)13(14)19/h4-5H,2-3,6H2,1H3/b5-4+

InChI Key

FWAPVTJQGLXHOP-SNAWJCMRSA-N

Formula

C14H11Cl5O4

SMILES

CCCCOC(=O)C=CC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

Molecular Weight¹

420.50

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.8772		Relay (1.0) Calculated Property
ΔfH°gas	-683.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.04	kJ/mol	Joback Calculated Property
ΔvapH°	108.21	kJ/mol	Relay (1.0) Calculated Property
IE	9.35	eV	Relay (1.0) Calculated Property
log10WS	-7.53		Relay (1.0) Calculated Property
logPoct/wat	5.758		Crippen Calculated Property
McVol	256.140	ml/mol	McGowan Calculated Property
Pc	1694.90	kPa	Joback Calculated Property
Inp	[2699.00; 2699.00]
Inp	2699.00		NIST
Inp	2699.00		NIST
Tboil	634.83	K	Relay (1.0) Calculated Property
Tc	911.28	K	Relay (1.0) Calculated Property
Tfus	373.41	K	Relay (1.0) Calculated Property
Vc	0.907	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[612.55; 646.70]	J/mol×K	[879.25; 1107.53]
Cp,gas	612.55	J/mol×K	879.25	Joback Calculated Property
Cp,gas	620.63	J/mol×K	917.30	Joback Calculated Property
Cp,gas	627.74	J/mol×K	955.34	Joback Calculated Property
Cp,gas	633.89	J/mol×K	993.39	Joback Calculated Property
Cp,gas	639.09	J/mol×K	1031.44	Joback Calculated Property
Cp,gas	643.36	J/mol×K	1069.48	Joback Calculated Property
Cp,gas	646.70	J/mol×K	1107.53	Joback Calculated Property
η	[0.0000428; 0.0002871]	Pa×s	[565.74; 879.25]
η	0.0002871	Pa×s	565.74	Joback Calculated Property
η	0.0001828	Pa×s	617.99	Joback Calculated Property
η	0.0001250	Pa×s	670.24	Joback Calculated Property
η	0.0000902	Pa×s	722.50	Joback Calculated Property
η	0.0000681	Pa×s	774.75	Joback Calculated Property
η	0.0000532	Pa×s	827.00	Joback Calculated Property
η	0.0000428	Pa×s	879.25	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, butyl pentachlorophenyl ester.

Sources

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

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