Chemical Properties of Isophthalic acid, butyl 4-cyanophenyl ester

InChI

InChI=1S/C19H17NO4/c1-2-3-11-23-18(21)15-5-4-6-16(12-15)19(22)24-17-9-7-14(13-20)8-10-17/h4-10,12H,2-3,11H2,1H3

InChI Key

OHJNZUXQDKMZJI-UHFFFAOYSA-N

Formula

C19H17NO4

SMILES

CCCCOC(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2)c1

Molecular Weight¹

323.34

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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
ΔfG°	-20.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-310.09	kJ/mol	Joback Calculated Property
ΔfusH°	39.35	kJ/mol	Joback Calculated Property
ΔvapH°	92.55	kJ/mol	Joback Calculated Property
log10WS	-5.41		Crippen Calculated Property
logPoct/wat	3.734		Crippen Calculated Property
McVol	247.310	ml/mol	McGowan Calculated Property
Pc	1821.61	kPa	Joback Calculated Property
Inp	[2815.00; 2815.00]
Inp	2815.00		NIST
Inp	2815.00		NIST
Tboil	952.10	K	Joback Calculated Property
Tc	1190.15	K	Joback Calculated Property
Tfus	591.08	K	Joback Calculated Property
Vc	0.958	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[735.74; 778.75]	J/mol×K	[952.10; 1190.15]
Cp,gas	735.74	J/mol×K	952.10	Joback Calculated Property
Cp,gas	745.98	J/mol×K	991.77	Joback Calculated Property
Cp,gas	754.95	J/mol×K	1031.45	Joback Calculated Property
Cp,gas	762.68	J/mol×K	1071.12	Joback Calculated Property
Cp,gas	769.20	J/mol×K	1110.80	Joback Calculated Property
Cp,gas	774.55	J/mol×K	1150.47	Joback Calculated Property
Cp,gas	778.75	J/mol×K	1190.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, butyl 4-cyanophenyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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