Chemical Properties of Isophthalic acid, isobutyl 2-hexyl ester

InChI

InChI=1S/C19H28O4/c1-5-6-7-9-15(4)23-19(21)17-11-8-10-16(12-17)18(20)22-13-14(2)3/h8,10-12,14-15H,5-7,9,13H2,1-4H3

InChI Key

GIEIKRSFYHPDNL-UHFFFAOYSA-N

Formula

C19H28O4

SMILES

CCCCCC(C)OC(=O)c1cccc(C(=O)OCC(C)C)c1

Molecular Weight¹

320.42

Other Names

• Isophthalic acid, hex-3-yl isobutyl ester

• 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	0.8906		Relay (1.0) Calculated Property
ΔfusH°	37.15	kJ/mol	Joback Calculated Property
log10WS	-5.25		Relay (1.0) Calculated Property
logPoct/wat	4.625		Crippen Calculated Property
McVol	269.690	ml/mol	McGowan Calculated Property
Pc	1459.02	kPa	Joback Calculated Property
Inp	[2189.00; 2189.00]
Inp	2189.00		NIST
Inp	2189.00		NIST
Tboil	620.64	K	Relay (1.0) Calculated Property
Tc	812.22	K	Relay (1.0) Calculated Property
Tfus	281.17	K	Relay (1.0) Calculated Property
Vc	1.008	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	[820.12; 900.66]	J/mol×K	[817.48; 1021.25]
Cp,gas	820.12	J/mol×K	817.48	Joback Calculated Property
Cp,gas	836.35	J/mol×K	851.44	Joback Calculated Property
Cp,gas	851.44	J/mol×K	885.40	Joback Calculated Property
Cp,gas	865.39	J/mol×K	919.36	Joback Calculated Property
Cp,gas	878.23	J/mol×K	953.32	Joback Calculated Property
Cp,gas	889.98	J/mol×K	987.28	Joback Calculated Property
Cp,gas	900.66	J/mol×K	1021.25	Joback Calculated Property
η	[0.0000530; 0.0008629]	Pa×s	[457.15; 817.48]
η	0.0008629	Pa×s	457.15	Joback Calculated Property
η	0.0004138	Pa×s	517.21	Joback Calculated Property
η	0.0002312	Pa×s	577.26	Joback Calculated Property
η	0.0001441	Pa×s	637.31	Joback Calculated Property
η	0.0000975	Pa×s	697.37	Joback Calculated Property
η	0.0000702	Pa×s	757.42	Joback Calculated Property
η	0.0000530	Pa×s	817.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isobutyl 2-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.