Chemical Properties of Isophthalic acid, hexyl pentachlorophenyl ester

InChI

InChI=1S/C20H17Cl5O4/c1-2-3-4-5-9-28-19(26)11-7-6-8-12(10-11)20(27)29-18-16(24)14(22)13(21)15(23)17(18)25/h6-8,10H,2-5,9H2,1H3

InChI Key

REKFDACZCXFMAM-UHFFFAOYSA-N

Formula

C20H17Cl5O4

SMILES

CCCCCCOC(=O)c1cccc(C(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1

Molecular Weight¹

498.61

• 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).
• 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	1.0695		Relay (1.0) Calculated Property
ΔfH°gas	-673.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	63.03	kJ/mol	Joback Calculated Property
ΔvapH°	123.26	kJ/mol	Relay (1.0) Calculated Property
log10WS	-9.23		Relay (1.0) Calculated Property
logPoct/wat	7.910		Crippen Calculated Property
McVol	321.220	ml/mol	McGowan Calculated Property
Pc	1331.01	kPa	Joback Calculated Property
Inp	[3423.00; 3423.00]
Inp	3423.00		NIST
Inp	3423.00		NIST
Tboil	708.56	K	Relay (1.0) Calculated Property
Tc	1014.14	K	Relay (1.0) Calculated Property
Tfus	379.84	K	Relay (1.0) Calculated Property
Vc	1.165	m3/kmol	Relay (1.0) Calculated Property

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

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[862.08; 879.80]	J/mol×K	[1044.03; 1287.78]
Cp,gas	862.08	J/mol×K	1044.03	Joback Calculated Property
Cp,gas	868.51	J/mol×K	1084.65	Joback Calculated Property
Cp,gas	873.48	J/mol×K	1125.28	Joback Calculated Property
Cp,gas	877.00	J/mol×K	1165.90	Joback Calculated Property
Cp,gas	879.10	J/mol×K	1206.53	Joback Calculated Property
Cp,gas	879.80	J/mol×K	1247.15	Joback Calculated Property
Cp,gas	879.14	J/mol×K	1287.78	Joback Calculated Property
η	[0.0000208; 0.0001337]	Pa×s	[677.38; 1044.03]
η	0.0001337	Pa×s	677.38	Joback Calculated Property
η	0.0000862	Pa×s	738.49	Joback Calculated Property
η	0.0000595	Pa×s	799.60	Joback Calculated Property
η	0.0000433	Pa×s	860.70	Joback Calculated Property
η	0.0000328	Pa×s	921.81	Joback Calculated Property
η	0.0000258	Pa×s	982.92	Joback Calculated Property
η	0.0000208	Pa×s	1044.03	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, hexyl pentachlorophenyl ester.

Sources

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

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