Chemical Properties of Isophthalic acid, 4-cyanophenyl ethyl ester

InChI

InChI=1S/C17H13NO4/c1-2-21-16(19)13-4-3-5-14(10-13)17(20)22-15-8-6-12(11-18)7-9-15/h3-10H,2H2,1H3

InChI Key

IVJZHNAPZGRRQB-UHFFFAOYSA-N

Formula

C17H13NO4

SMILES

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

Molecular Weight¹

295.29

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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	0.8131		Relay (1.0) Calculated Property
ΔfusH°	37.33	kJ/mol	Joback Calculated Property
ΔvapH°	99.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-4.78		Relay (1.0) Calculated Property
logPoct/wat	2.954		Crippen Calculated Property
McVol	219.130	ml/mol	McGowan Calculated Property
Pc	2005.50	kPa	Joback Calculated Property
Inp	[2606.00; 2606.00]
Inp	2606.00		NIST
Inp	2606.00		NIST
Tboil	663.91	K	Relay (1.0) Calculated Property
Tc	928.61	K	Relay (1.0) Calculated Property
Tfus	361.80	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, 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	[617.87; 659.36]	J/mol×K	[870.40; 1110.09]
Cp,gas	617.87	J/mol×K	870.40	Joback Calculated Property
Cp,gas	627.99	J/mol×K	910.35	Joback Calculated Property
Cp,gas	636.79	J/mol×K	950.30	Joback Calculated Property
Cp,gas	644.30	J/mol×K	990.24	Joback Calculated Property
Cp,gas	650.55	J/mol×K	1030.19	Joback Calculated Property
Cp,gas	655.56	J/mol×K	1070.14	Joback Calculated Property
Cp,gas	659.36	J/mol×K	1110.09	Joback Calculated Property

Similar Compounds

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