Chemical Properties of Isophthalic acid, isobutyl phenyl ester

InChI

InChI=1S/C18H18O4/c1-13(2)12-21-17(19)14-7-6-8-15(11-14)18(20)22-16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3

InChI Key

UAVWUYDEXWAJFS-UHFFFAOYSA-N

Formula

C18H18O4

SMILES

CC(C)COC(=O)c1cccc(C(=O)Oc2ccccc2)c1

Molecular Weight¹

298.33

• 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).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8021		Relay (1.0) Calculated Property
ΔfH°gas	-568.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.28	kJ/mol	Joback Calculated Property
ΔvapH°	89.37	kJ/mol	Relay (1.0) Calculated Property
IE	8.74	eV	Relay (1.0) Calculated Property
log10WS	-4.78		Relay (1.0) Calculated Property
logPoct/wat	3.719		Crippen Calculated Property
McVol	231.840	ml/mol	McGowan Calculated Property
Pc	1921.98	kPa	Joback Calculated Property
Inp	[2416.00; 2416.00]
Inp	2416.00		NIST
Inp	2416.00		NIST
Tboil	641.64	K	Relay (1.0) Calculated Property
Tc	884.98	K	Relay (1.0) Calculated Property
Tfus	323.25	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[659.92; 727.59]	J/mol×K	[785.78; 1014.79]
Cp,gas	659.92	J/mol×K	785.78	Joback Calculated Property
Cp,gas	674.58	J/mol×K	823.95	Joback Calculated Property
Cp,gas	687.84	J/mol×K	862.12	Joback Calculated Property
Cp,gas	699.73	J/mol×K	900.28	Joback Calculated Property
Cp,gas	710.30	J/mol×K	938.45	Joback Calculated Property
Cp,gas	719.57	J/mol×K	976.62	Joback Calculated Property
Cp,gas	727.59	J/mol×K	1014.79	Joback Calculated Property
η	[0.0000524; 0.0010798]	Pa×s	[427.64; 785.78]
η	0.0010798	Pa×s	427.64	Joback Calculated Property
η	0.0004790	Pa×s	487.33	Joback Calculated Property
η	0.0002537	Pa×s	547.02	Joback Calculated Property
η	0.0001523	Pa×s	606.71	Joback Calculated Property
η	0.0001002	Pa×s	666.40	Joback Calculated Property
η	0.0000706	Pa×s	726.09	Joback Calculated Property
η	0.0000524	Pa×s	785.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isobutyl phenyl ester.

Sources

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

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