Chemical Properties of Isophthalic acid, monoamide, N,N-diisobutyl-, ethyl ester

InChI

InChI=1S/C18H27NO3/c1-6-22-18(21)16-9-7-8-15(10-16)17(20)19(11-13(2)3)12-14(4)5/h7-10,13-14H,6,11-12H2,1-5H3

InChI Key

WJUFSUUEQIXODL-UHFFFAOYSA-N

Formula

C18H27NO3

SMILES

CCOC(=O)c1cccc(C(=O)N(CC(C)C)CC(C)C)c1

Molecular Weight¹

305.41

Other Names

• Isophthalic acid, monoamide, N-diisobutyl-, ethyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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	0.8100		Relay (1.0) Calculated Property
ΔfH°gas	-633.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.97	kJ/mol	Joback Calculated Property
ΔvapH°	82.56	kJ/mol	Relay (1.0) Calculated Property
IE	8.29	eV	Relay (1.0) Calculated Property
log10WS	-4.74		Relay (1.0) Calculated Property
logPoct/wat	3.617		Crippen Calculated Property
McVol	259.710	ml/mol	McGowan Calculated Property
Pc	1540.29	kPa	Joback Calculated Property
Inp	[2217.00; 2217.00]
Inp	2217.00		NIST
Inp	2217.00		NIST
Tboil	624.88	K	Relay (1.0) Calculated Property
Tc	818.63	K	Relay (1.0) Calculated Property
Tfus	317.86	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[364.76; 862.63]	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			-1.43670e+01
Coefficient B			1.62840e+00
Coefficient C			-9.25260e-04
Coefficient D			1.73860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	364.76	J/mol×K	273.00	Calculated Property
Cp,gas	453.62	J/mol×K	353.78	Calculated Property
Cp,gas	532.81	J/mol×K	434.56	Calculated Property
Cp,gas	602.88	J/mol×K	515.33	Calculated Property
Cp,gas	664.38	J/mol×K	596.11	Calculated Property
Cp,gas	717.86	J/mol×K	676.89	Calculated Property
Cp,gas	763.88	J/mol×K	757.67	Calculated Property
Cp,gas	802.98	J/mol×K	838.44	Calculated Property
Cp,gas	835.72	J/mol×K	919.22	Calculated Property
Cp,gas	862.63	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, monoamide, N,N-diisobutyl-, 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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