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

InChI

InChI=1S/C20H31NO3/c1-6-7-11-24-20(23)18-10-8-9-17(12-18)19(22)21(13-15(2)3)14-16(4)5/h8-10,12,15-16H,6-7,11,13-14H2,1-5H3

InChI Key

PDSIASOLUSOFDC-UHFFFAOYSA-N

Formula

C20H31NO3

SMILES

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

Molecular Weight¹

333.47

Other Names

• Isophthalic acid, monoamide, N-diisobutyl-, butyl 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).
• 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	0.8994		Relay (1.0) Calculated Property
ΔfH°gas	-669.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.15	kJ/mol	Joback Calculated Property
ΔvapH°	84.52	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.29		Relay (1.0) Calculated Property
logPoct/wat	4.398		Crippen Calculated Property
McVol	287.890	ml/mol	McGowan Calculated Property
Pc	1331.98	kPa	Joback Calculated Property
Inp	[2424.00; 2424.00]
Inp	2424.00		NIST
Inp	2424.00		NIST
Tboil	638.55	K	Relay (1.0) Calculated Property
Tc	836.70	K	Relay (1.0) Calculated Property
Tfus	307.03	K	Relay (1.0) Calculated Property
Vc	1.057	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy 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	[407.19; 965.82]	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			-1.61850e+01
Coefficient B			1.81840e+00
Coefficient C			-1.03406e-03
Coefficient D			1.97660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	407.19	J/mol×K	273.00	Calculated Property
Cp,gas	506.45	J/mol×K	353.78	Calculated Property
Cp,gas	594.96	J/mol×K	434.56	Calculated Property
Cp,gas	673.33	J/mol×K	515.33	Calculated Property
Cp,gas	742.20	J/mol×K	596.11	Calculated Property
Cp,gas	802.19	J/mol×K	676.89	Calculated Property
Cp,gas	853.92	J/mol×K	757.67	Calculated Property
Cp,gas	898.01	J/mol×K	838.44	Calculated Property
Cp,gas	935.10	J/mol×K	919.22	Calculated Property
Cp,gas	965.82	J/mol×K	1000.00	Calculated Property

Similar Compounds

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