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

InChI

InChI=1S/C27H45NO3/c1-6-7-8-9-10-11-12-13-14-18-31-27(30)25-17-15-16-24(19-25)26(29)28(20-22(2)3)21-23(4)5/h15-17,19,22-23H,6-14,18,20-21H2,1-5H3

InChI Key

PCCHTTQOJLEPNS-UHFFFAOYSA-N

Formula

C27H45NO3

SMILES

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

Molecular Weight¹

431.65

Other Names

• Isophthalic acid, monoamide, N-diisobutyl-, undecyl 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	1.1625		Relay (1.0) Calculated Property
ΔfH°gas	-815.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	61.28	kJ/mol	Joback Calculated Property
ΔvapH°	109.20	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.40		Relay (1.0) Calculated Property
logPoct/wat	7.128		Crippen Calculated Property
McVol	386.520	ml/mol	McGowan Calculated Property
Pc	858.98	kPa	Joback Calculated Property
Inp	[3160.00; 3160.00]
Inp	3160.00		NIST
Inp	3160.00		NIST
Tboil	688.96	K	Relay (1.0) Calculated Property
Tc	893.88	K	Relay (1.0) Calculated Property
Tfus	312.15	K	Relay (1.0) Calculated Property
Vc	1.440	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	[555.69; 1326.95]	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			-2.25480e+01
Coefficient B			2.48340e+00
Coefficient C			-1.41486e-03
Coefficient D			2.80960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	555.69	J/mol×K	273.00	Calculated Property
Cp,gas	691.38	J/mol×K	353.78	Calculated Property
Cp,gas	812.50	J/mol×K	434.56	Calculated Property
Cp,gas	919.94	J/mol×K	515.33	Calculated Property
Cp,gas	1014.58	J/mol×K	596.11	Calculated Property
Cp,gas	1097.32	J/mol×K	676.89	Calculated Property
Cp,gas	1169.03	J/mol×K	757.67	Calculated Property
Cp,gas	1230.62	J/mol×K	838.44	Calculated Property
Cp,gas	1282.96	J/mol×K	919.22	Calculated Property
Cp,gas	1326.95	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, monoamide, N,N-diisobutyl-, undecyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.