Chemical Properties of Isophthalic acid, (2-chlorocyclohexyl)methyl hexyl ester

InChI

InChI=1S/C21H29ClO4/c1-2-3-4-7-13-25-20(23)16-10-8-11-17(14-16)21(24)26-15-18-9-5-6-12-19(18)22/h8,10-11,14,18-19H,2-7,9,12-13,15H2,1H3

InChI Key

DFGLBZXEJUFHPG-UHFFFAOYSA-N

Formula

C21H29ClO4

SMILES

CCCCCCOC(=O)c1cccc(C(=O)OCC2CCCCC2Cl)c1

Molecular Weight¹

380.91

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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	0.9224		Relay (1.0) Calculated Property
ΔfusH°	49.64	kJ/mol	Joback Calculated Property
log10WS	-6.14		Relay (1.0) Calculated Property
logPoct/wat	5.378		Crippen Calculated Property
McVol	299.250	ml/mol	McGowan Calculated Property
Pc	1300.47	kPa	Joback Calculated Property
Inp	[2981.00; 2981.00]
Inp	2981.00		NIST
Inp	2981.00		NIST
Tboil	692.17	K	Relay (1.0) Calculated Property
Tc	919.58	K	Relay (1.0) Calculated Property
Tfus	311.86	K	Relay (1.0) Calculated Property
Vc	1.087	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[950.41; 1023.26]	J/mol×K	[880.49; 1098.14]
Cp,gas	950.41	J/mol×K	880.49	Joback Calculated Property
Cp,gas	966.54	J/mol×K	916.77	Joback Calculated Property
Cp,gas	981.02	J/mol×K	953.04	Joback Calculated Property
Cp,gas	993.90	J/mol×K	989.32	Joback Calculated Property
Cp,gas	1005.21	J/mol×K	1025.59	Joback Calculated Property
Cp,gas	1014.99	J/mol×K	1061.87	Joback Calculated Property
Cp,gas	1023.26	J/mol×K	1098.14	Joback Calculated Property
η	[0.0000421; 0.0007609]	Pa×s	[483.09; 880.49]
η	0.0007609	Pa×s	483.09	Joback Calculated Property
η	0.0003512	Pa×s	549.32	Joback Calculated Property
η	0.0001915	Pa×s	615.56	Joback Calculated Property
η	0.0001174	Pa×s	681.79	Joback Calculated Property
η	0.0000785	Pa×s	748.02	Joback Calculated Property
η	0.0000561	Pa×s	814.26	Joback Calculated Property
η	0.0000421	Pa×s	880.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, (2-chlorocyclohexyl)methyl hexyl ester.

Sources

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

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