Chemical Properties of Isophthalic acid, 3,4-dimethylcyclohexyl hexyl ester

InChI

InChI=1S/C22H32O4/c1-4-5-6-7-13-25-21(23)18-9-8-10-19(15-18)22(24)26-20-12-11-16(2)17(3)14-20/h8-10,15-17,20H,4-7,11-14H2,1-3H3

InChI Key

KVZVDHRRKMLPJU-UHFFFAOYSA-N

Formula

C22H32O4

SMILES

CCCCCCOC(=O)c1cccc(C(=O)OC2CCC(C)C(C)C2)c1

Molecular Weight¹

360.49

• 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	0.9064		Relay (1.0) Calculated Property
ΔfusH°	49.10	kJ/mol	Joback Calculated Property
log10WS	-6.01		Relay (1.0) Calculated Property
logPoct/wat	5.405		Crippen Calculated Property
McVol	301.100	ml/mol	McGowan Calculated Property
Pc	1218.29	kPa	Joback Calculated Property
Inp	[2782.00; 2782.00]
Inp	2782.00		NIST
Inp	2782.00		NIST
Tboil	661.31	K	Relay (1.0) Calculated Property
Tc	888.65	K	Relay (1.0) Calculated Property
Tfus	288.48	K	Relay (1.0) Calculated Property
Vc	1.105	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	[986.22; 1069.67]	J/mol×K	[861.27; 1073.84]
Cp,gas	986.22	J/mol×K	861.27	Joback Calculated Property
Cp,gas	1004.29	J/mol×K	896.70	Joback Calculated Property
Cp,gas	1020.66	J/mol×K	932.13	Joback Calculated Property
Cp,gas	1035.36	J/mol×K	967.56	Joback Calculated Property
Cp,gas	1048.41	J/mol×K	1002.99	Joback Calculated Property
Cp,gas	1059.84	J/mol×K	1038.41	Joback Calculated Property
Cp,gas	1069.67	J/mol×K	1073.84	Joback Calculated Property
η	[0.0000552; 0.0009127]	Pa×s	[460.20; 861.27]
η	0.0009127	Pa×s	460.20	Joback Calculated Property
η	0.0004251	Pa×s	527.04	Joback Calculated Property
η	0.0002352	Pa×s	593.89	Joback Calculated Property
η	0.0001466	Pa×s	660.74	Joback Calculated Property
η	0.0000997	Pa×s	727.58	Joback Calculated Property
η	0.0000724	Pa×s	794.42	Joback Calculated Property
η	0.0000552	Pa×s	861.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 3,4-dimethylcyclohexyl hexyl 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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