Chemical Properties of Isophthalic acid, monoamide, N,N-diheptyl-, nonyl ester

InChI

InChI=1S/C31H53NO3/c1-4-7-10-13-14-17-20-26-35-31(34)29-23-21-22-28(27-29)30(33)32(24-18-15-11-8-5-2)25-19-16-12-9-6-3/h21-23,27H,4-20,24-26H2,1-3H3

InChI Key

BSODHWJZYYQAPX-UHFFFAOYSA-N

Formula

C31H53NO3

SMILES

CCCCCCCCCOC(=O)c1cccc(C(=O)N(CCCCCCC)CCCCCCC)c1

Molecular Weight¹

487.76

• 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	1.3687		Relay (1.0) Calculated Property
ΔfH°gas	-874.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	78.69	kJ/mol	Joback Calculated Property
ΔvapH°	127.34	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.29		Relay (1.0) Calculated Property
logPoct/wat	8.977		Crippen Calculated Property
McVol	442.880	ml/mol	McGowan Calculated Property
Pc	688.17	kPa	Joback Calculated Property
Inp	[3612.00; 3612.00]
Inp	3612.00		NIST
Inp	3612.00		NIST
Tboil	722.95	K	Relay (1.0) Calculated Property
Tc	927.65	K	Relay (1.0) Calculated Property
Tfus	301.98	K	Relay (1.0) Calculated Property
Vc	1.667	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1567.90; 1666.20]	J/mol×K	[1065.07; 1320.83]
Cp,gas	1567.90	J/mol×K	1065.07	Joback Calculated Property
Cp,gas	1588.60	J/mol×K	1107.70	Joback Calculated Property
Cp,gas	1607.37	J/mol×K	1150.32	Joback Calculated Property
Cp,gas	1624.36	J/mol×K	1192.95	Joback Calculated Property
Cp,gas	1639.72	J/mol×K	1235.58	Joback Calculated Property
Cp,gas	1653.62	J/mol×K	1278.21	Joback Calculated Property
Cp,gas	1666.20	J/mol×K	1320.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, monoamide, N,N-diheptyl-, nonyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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