Chemical Properties of Phthalic acid, heptyl 3-methoxy-4-nitrobenzyl ester

InChI

InChI=1S/C23H27NO7/c1-3-4-5-6-9-14-30-22(25)18-10-7-8-11-19(18)23(26)31-16-17-12-13-20(24(27)28)21(15-17)29-2/h7-8,10-13,15H,3-6,9,14,16H2,1-2H3

InChI Key

ZOIFOVHYSWTNSU-UHFFFAOYSA-N

Formula

C23H27NO7

SMILES

CCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])c(OC)c1

Molecular Weight¹

429.46

• ω : Acentric Factor.
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.1912		Relay (1.0) Calculated Property
ΔfG°	-198.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-767.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.36	kJ/mol	Joback Calculated Property
ΔvapH°	122.25	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
log10WS	-6.30		Relay (1.0) Calculated Property
logPoct/wat	5.088		Crippen Calculated Property
McVol	325.580	ml/mol	McGowan Calculated Property
Pc	1349.66	kPa	Joback Calculated Property
Inp	[3782.00; 3782.00]
Inp	3782.00		NIST
Inp	3782.00		NIST
Tboil	703.36	K	Relay (1.0) Calculated Property
Tc	992.19	K	Relay (1.0) Calculated Property
Tfus	307.92	K	Relay (1.0) Calculated Property
Vc	1.183	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1072.58; 1092.98]	J/mol×K	[1120.78; 1373.04]
Cp,gas	1072.58	J/mol×K	1120.78	Joback Calculated Property
Cp,gas	1080.35	J/mol×K	1162.82	Joback Calculated Property
Cp,gas	1086.24	J/mol×K	1204.87	Joback Calculated Property
Cp,gas	1090.29	J/mol×K	1246.91	Joback Calculated Property
Cp,gas	1092.52	J/mol×K	1288.95	Joback Calculated Property
Cp,gas	1092.98	J/mol×K	1331.00	Joback Calculated Property
Cp,gas	1091.70	J/mol×K	1373.04	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, heptyl 3-methoxy-4-nitrobenzyl ester.

Sources

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

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