Chemical Properties of Isophthalic acid, 3,4-dimethylphenyl isohexyl ester

InChI

InChI=1S/C22H26O4/c1-15(2)7-6-12-25-21(23)18-8-5-9-19(14-18)22(24)26-20-11-10-16(3)17(4)13-20/h5,8-11,13-15H,6-7,12H2,1-4H3

InChI Key

SFWJPGLOIJPOLS-UHFFFAOYSA-N

Formula

C22H26O4

SMILES

Cc1ccc(OC(=O)c2cccc(C(=O)OCCCC(C)C)c2)cc1C

Molecular Weight¹

354.44

• 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	0.9542		Relay (1.0) Calculated Property
ΔfusH°	44.87	kJ/mol	Joback Calculated Property
log10WS	-6.07		Relay (1.0) Calculated Property
logPoct/wat	5.116		Crippen Calculated Property
McVol	288.200	ml/mol	McGowan Calculated Property
Pc	1376.84	kPa	Joback Calculated Property
Inp	[2838.00; 2838.00]
Inp	2838.00		NIST
Inp	2838.00		NIST
Tboil	671.80	K	Relay (1.0) Calculated Property
Tc	924.67	K	Relay (1.0) Calculated Property
Tfus	319.35	K	Relay (1.0) Calculated Property
Vc	1.053	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	[885.11; 950.91]	J/mol×K	[887.26; 1108.45]
Cp,gas	885.11	J/mol×K	887.26	Joback Calculated Property
Cp,gas	899.62	J/mol×K	924.13	Joback Calculated Property
Cp,gas	912.66	J/mol×K	960.99	Joback Calculated Property
Cp,gas	924.28	J/mol×K	997.86	Joback Calculated Property
Cp,gas	934.51	J/mol×K	1034.72	Joback Calculated Property
Cp,gas	943.37	J/mol×K	1071.59	Joback Calculated Property
Cp,gas	950.91	J/mol×K	1108.45	Joback Calculated Property
η	[0.0000306; 0.0004756]	Pa×s	[497.76; 887.26]
η	0.0004756	Pa×s	497.76	Joback Calculated Property
η	0.0002312	Pa×s	562.68	Joback Calculated Property
η	0.0001305	Pa×s	627.59	Joback Calculated Property
η	0.0000820	Pa×s	692.51	Joback Calculated Property
η	0.0000558	Pa×s	757.43	Joback Calculated Property
η	0.0000403	Pa×s	822.34	Joback Calculated Property
η	0.0000306	Pa×s	887.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 3,4-dimethylphenyl isohexyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.