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°	40.31	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	1371.74	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	815.51	K	Relay (1.0) Calculated Property
Tfus	275.03	K	Relay (1.0) Calculated Property
Vc	1.010	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	[807.21; 889.50]	J/mol×K	[781.54; 980.76]
Cp,gas	807.21	J/mol×K	781.54	Joback Calculated Property
Cp,gas	823.86	J/mol×K	814.74	Joback Calculated Property
Cp,gas	839.31	J/mol×K	847.95	Joback Calculated Property
Cp,gas	853.58	J/mol×K	881.15	Joback Calculated Property
Cp,gas	866.68	J/mol×K	914.36	Joback Calculated Property
Cp,gas	878.65	J/mol×K	947.56	Joback Calculated Property
Cp,gas	889.50	J/mol×K	980.76	Joback Calculated Property
η	[0.0000416; 0.0015692]	Pa×s	[397.49; 781.54]
η	0.0015692	Pa×s	397.49	Joback Calculated Property
η	0.0005632	Pa×s	461.50	Joback Calculated Property
η	0.0002594	Pa×s	525.51	Joback Calculated Property
η	0.0001414	Pa×s	589.51	Joback Calculated Property
η	0.0000868	Pa×s	653.52	Joback Calculated Property
η	0.0000581	Pa×s	717.53	Joback Calculated Property
η	0.0000416	Pa×s	781.54	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

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