Chemical Properties of Isophthalic acid, 6-chlorohexyl isohexyl ester

InChI

InChI=1S/C20H29ClO4/c1-16(2)9-8-14-25-20(23)18-11-7-10-17(15-18)19(22)24-13-6-4-3-5-12-21/h7,10-11,15-16H,3-6,8-9,12-14H2,1-2H3

InChI Key

NTYUZRZNFSQGCB-UHFFFAOYSA-N

Formula

C20H29ClO4

SMILES

CC(C)CCCOC(=O)c1cccc(C(=O)OCCCCCCCl)c1

Molecular Weight¹

368.89

• 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	1.0193		Relay (1.0) Calculated Property
ΔfH°gas	-888.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.46	kJ/mol	Joback Calculated Property
ΔvapH°	99.40	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.10		Relay (1.0) Calculated Property
logPoct/wat	5.236		Crippen Calculated Property
McVol	296.020	ml/mol	McGowan Calculated Property
Pc	1313.70	kPa	Joback Calculated Property
Inp	[2789.00; 2789.00]
Inp	2789.00		NIST
Inp	2789.00		NIST
Tboil	650.33	K	Relay (1.0) Calculated Property
Tc	864.90	K	Relay (1.0) Calculated Property
Tfus	297.44	K	Relay (1.0) Calculated Property
Vc	1.083	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	[905.47; 978.64]	J/mol×K	[878.23; 1085.09]
Cp,gas	905.47	J/mol×K	878.23	Joback Calculated Property
Cp,gas	920.52	J/mol×K	912.71	Joback Calculated Property
Cp,gas	934.40	J/mol×K	947.18	Joback Calculated Property
Cp,gas	947.12	J/mol×K	981.66	Joback Calculated Property
Cp,gas	958.72	J/mol×K	1016.14	Joback Calculated Property
Cp,gas	969.21	J/mol×K	1050.62	Joback Calculated Property
Cp,gas	978.64	J/mol×K	1085.09	Joback Calculated Property
η	[0.0000432; 0.0005407]	Pa×s	[513.34; 878.23]
η	0.0005407	Pa×s	513.34	Joback Calculated Property
η	0.0002839	Pa×s	574.15	Joback Calculated Property
η	0.0001687	Pa×s	634.97	Joback Calculated Property
η	0.0001098	Pa×s	695.78	Joback Calculated Property
η	0.0000765	Pa×s	756.60	Joback Calculated Property
η	0.0000563	Pa×s	817.41	Joback Calculated Property
η	0.0000432	Pa×s	878.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 6-chlorohexyl isohexyl ester.

Sources

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

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