Chemical Properties of Isophthalic acid, butyl 4-tert-butylcyclohexyl ester

InChI

InChI=1S/C22H32O4/c1-5-6-14-25-20(23)16-8-7-9-17(15-16)21(24)26-19-12-10-18(11-13-19)22(2,3)4/h7-9,15,18-19H,5-6,10-14H2,1-4H3

InChI Key

PICCGQREHBKOIT-UHFFFAOYSA-N

Formula

C22H32O4

SMILES

CCCCOC(=O)c1cccc(C(=O)OC2CCC(C(C)(C)C)CC2)c1

Molecular Weight¹

360.49

• 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	0.8427		Relay (1.0) Calculated Property
ΔfH°gas	-827.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.62	kJ/mol	Joback Calculated Property
ΔvapH°	100.47	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.95		Relay (1.0) Calculated Property
logPoct/wat	5.405		Crippen Calculated Property
McVol	301.100	ml/mol	McGowan Calculated Property
Pc	1263.75	kPa	Joback Calculated Property
Inp	[2713.00; 2713.00]
Inp	2713.00		NIST
Inp	2713.00		NIST
Tboil	662.80	K	Relay (1.0) Calculated Property
Tc	887.04	K	Relay (1.0) Calculated Property
Tfus	332.21	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	[983.16; 1067.03]	J/mol×K	[862.71; 1082.43]
Cp,gas	983.16	J/mol×K	862.71	Joback Calculated Property
Cp,gas	1001.19	J/mol×K	899.33	Joback Calculated Property
Cp,gas	1017.52	J/mol×K	935.95	Joback Calculated Property
Cp,gas	1032.22	J/mol×K	972.57	Joback Calculated Property
Cp,gas	1045.33	J/mol×K	1009.19	Joback Calculated Property
Cp,gas	1056.91	J/mol×K	1045.81	Joback Calculated Property
Cp,gas	1067.03	J/mol×K	1082.43	Joback Calculated Property
η	[0.0000334; 0.0008233]	Pa×s	[466.86; 862.71]
η	0.0008233	Pa×s	466.86	Joback Calculated Property
η	0.0003467	Pa×s	532.84	Joback Calculated Property
η	0.0001767	Pa×s	598.81	Joback Calculated Property
η	0.0001029	Pa×s	664.78	Joback Calculated Property
η	0.0000661	Pa×s	730.76	Joback Calculated Property
η	0.0000457	Pa×s	796.73	Joback Calculated Property
η	0.0000334	Pa×s	862.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, butyl 4-tert-butylcyclohexyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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