Chemical Properties of Isophthalic acid, 4-cyanophenyl propyl ester

InChI

InChI=1S/C18H15NO4/c1-2-10-22-17(20)14-4-3-5-15(11-14)18(21)23-16-8-6-13(12-19)7-9-16/h3-9,11H,2,10H2,1H3

InChI Key

BGYBSNFHMHLZED-UHFFFAOYSA-N

Formula

C18H15NO4

SMILES

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

Molecular Weight¹

309.32

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8620		Relay (1.0) Calculated Property
ΔfusH°	39.92	kJ/mol	Joback Calculated Property
IE	9.24	eV	Relay (1.0) Calculated Property
log10WS	-5.15		Relay (1.0) Calculated Property
logPoct/wat	3.344		Crippen Calculated Property
McVol	233.220	ml/mol	McGowan Calculated Property
Pc	1843.58	kPa	Joback Calculated Property
Inp	[2714.00; 2714.00]
Inp	2714.00		NIST
Inp	2714.00		NIST
Tboil	673.52	K	Relay (1.0) Calculated Property
Tc	933.54	K	Relay (1.0) Calculated Property
Tfus	348.59	K	Relay (1.0) Calculated Property
Vc	0.852	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 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[311.97; 697.53]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.51320e+01
Coefficient B			1.26222e+00
Coefficient C			-6.63520e-04
Coefficient D			8.37000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	311.97	J/mol×K	273.00	Calculated Property
Cp,gas	382.34	J/mol×K	353.78	Calculated Property
Cp,gas	445.21	J/mol×K	434.56	Calculated Property
Cp,gas	500.84	J/mol×K	515.33	Calculated Property
Cp,gas	549.50	J/mol×K	596.11	Calculated Property
Cp,gas	591.46	J/mol×K	676.89	Calculated Property
Cp,gas	626.98	J/mol×K	757.67	Calculated Property
Cp,gas	656.32	J/mol×K	838.44	Calculated Property
Cp,gas	679.75	J/mol×K	919.22	Calculated Property
Cp,gas	697.53	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 4-cyanophenyl propyl 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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