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

InChI

InChI=1S/C20H27ClO4/c1-2-3-6-12-24-19(22)15-9-7-10-16(13-15)20(23)25-14-17-8-4-5-11-18(17)21/h7,9-10,13,17-18H,2-6,8,11-12,14H2,1H3

InChI Key

NJQIUCFJYPWOMA-UHFFFAOYSA-N

Formula

C20H27ClO4

SMILES

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

Molecular Weight¹

366.88

• 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	0.8824		Relay (1.0) Calculated Property
ΔfusH°	47.05	kJ/mol	Joback Calculated Property
log10WS	-5.84		Relay (1.0) Calculated Property
logPoct/wat	4.988		Crippen Calculated Property
McVol	285.160	ml/mol	McGowan Calculated Property
Pc	1395.41	kPa	Joback Calculated Property
Inp	[2865.00; 2865.00]
Inp	2865.00		NIST
Inp	2865.00		NIST
Tboil	684.81	K	Relay (1.0) Calculated Property
Tc	912.06	K	Relay (1.0) Calculated Property
Tfus	312.37	K	Relay (1.0) Calculated Property
Vc	1.033	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	[891.33; 965.30]	J/mol×K	[857.61; 1076.30]
Cp,gas	891.33	J/mol×K	857.61	Joback Calculated Property
Cp,gas	907.59	J/mol×K	894.06	Joback Calculated Property
Cp,gas	922.24	J/mol×K	930.51	Joback Calculated Property
Cp,gas	935.30	J/mol×K	966.96	Joback Calculated Property
Cp,gas	946.82	J/mol×K	1003.40	Joback Calculated Property
Cp,gas	956.80	J/mol×K	1039.85	Joback Calculated Property
Cp,gas	965.30	J/mol×K	1076.30	Joback Calculated Property
η	[0.0000487; 0.0008537]	Pa×s	[471.82; 857.61]
η	0.0008537	Pa×s	471.82	Joback Calculated Property
η	0.0003979	Pa×s	536.12	Joback Calculated Property
η	0.0002184	Pa×s	600.42	Joback Calculated Property
η	0.0001346	Pa×s	664.71	Joback Calculated Property
η	0.0000904	Pa×s	729.01	Joback Calculated Property
η	0.0000647	Pa×s	793.31	Joback Calculated Property
η	0.0000487	Pa×s	857.61	Joback Calculated Property

Similar Compounds

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

Sources

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

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