Chemical Properties of Isophthalic acid, hexyl 4-nitrophenyl ester

InChI

InChI=1S/C20H21NO6/c1-2-3-4-5-13-26-19(22)15-7-6-8-16(14-15)20(23)27-18-11-9-17(10-12-18)21(24)25/h6-12,14H,2-5,13H2,1H3

InChI Key

GJTXPZBOURVWDP-UHFFFAOYSA-N

Formula

C20H21NO6

SMILES

CCCCCCOC(=O)c1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1

Molecular Weight¹

371.38

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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
ΔfG°	-109.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-506.37	kJ/mol	Joback Calculated Property
ΔfusH°	51.79	kJ/mol	Joback Calculated Property
ΔvapH°	100.89	kJ/mol	Joback Calculated Property
log10WS	-6.54		Crippen Calculated Property
logPoct/wat	4.551		Crippen Calculated Property
McVol	277.440	ml/mol	McGowan Calculated Property
Pc	1733.22	kPa	Joback Calculated Property
Inp	[3183.00; 3183.00]
Inp	3183.00		NIST
Inp	3183.00		NIST
Tboil	1024.74	K	Joback Calculated Property
Tc	1269.43	K	Joback Calculated Property
Tfus	680.97	K	Joback Calculated Property
Vc	1.069	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[875.97; 914.67]	J/mol×K	[1024.74; 1269.43]
Cp,gas	875.97	J/mol×K	1024.74	Joback Calculated Property
Cp,gas	885.81	J/mol×K	1065.52	Joback Calculated Property
Cp,gas	894.23	J/mol×K	1106.30	Joback Calculated Property
Cp,gas	901.28	J/mol×K	1147.09	Joback Calculated Property
Cp,gas	907.01	J/mol×K	1187.87	Joback Calculated Property
Cp,gas	911.45	J/mol×K	1228.65	Joback Calculated Property
Cp,gas	914.67	J/mol×K	1269.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, hexyl 4-nitrophenyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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