Chemical Properties of Phthalic acid, 4-methyl-3-nitrobenzyl octyl ester

InChI

InChI=1S/C24H29NO6/c1-3-4-5-6-7-10-15-30-23(26)20-11-8-9-12-21(20)24(27)31-17-19-14-13-18(2)22(16-19)25(28)29/h8-9,11-14,16H,3-7,10,15,17H2,1-2H3

InChI Key

XGEYXGYSKQTLSR-UHFFFAOYSA-N

Formula

C24H29NO6

SMILES

CCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc(C)c([N+](=O)[O-])c1

Molecular Weight¹

427.49

• 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	1.1809		Relay (1.0) Calculated Property
ΔfG°	-85.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-678.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	61.77	kJ/mol	Joback Calculated Property
ΔvapH°	123.82	kJ/mol	Relay (1.0) Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-6.74		Relay (1.0) Calculated Property
logPoct/wat	5.778		Crippen Calculated Property
McVol	333.800	ml/mol	McGowan Calculated Property
Pc	1274.60	kPa	Joback Calculated Property
Inp	[3578.00; 3578.00]
Inp	3578.00		NIST
Inp	3578.00		NIST
Tboil	698.86	K	Relay (1.0) Calculated Property
Tc	991.55	K	Relay (1.0) Calculated Property
Tfus	297.01	K	Relay (1.0) Calculated Property
Vc	1.216	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1109.73; 1143.35]	J/mol×K	[1121.24; 1373.45]
Cp,gas	1109.73	J/mol×K	1121.24	Joback Calculated Property
Cp,gas	1119.22	J/mol×K	1163.27	Joback Calculated Property
Cp,gas	1127.07	J/mol×K	1205.31	Joback Calculated Property
Cp,gas	1133.34	J/mol×K	1247.34	Joback Calculated Property
Cp,gas	1138.11	J/mol×K	1289.38	Joback Calculated Property
Cp,gas	1141.42	J/mol×K	1331.41	Joback Calculated Property
Cp,gas	1143.35	J/mol×K	1373.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, 4-methyl-3-nitrobenzyl octyl ester.

Sources

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

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