Chemical Properties of Terephthalic acid, heptyl 2-nitro-3-methylbenzyl ester

InChI

InChI=1S/C23H27NO6/c1-3-4-5-6-7-15-29-22(25)18-11-13-19(14-12-18)23(26)30-16-20-10-8-9-17(2)21(20)24(27)28/h8-14H,3-7,15-16H2,1-2H3

InChI Key

NIBKLAKXUKDWNW-UHFFFAOYSA-N

Formula

C23H27NO6

SMILES

CCCCCCCOC(=O)c1ccc(C(=O)OCc2cccc(C)c2[N+](=O)[O-])cc1

Molecular Weight¹

413.46

• 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	1.1366		Relay (1.0) Calculated Property
ΔfG°	-93.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-662.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.18	kJ/mol	Joback Calculated Property
ΔvapH°	122.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	-6.44		Relay (1.0) Calculated Property
logPoct/wat	5.387		Crippen Calculated Property
McVol	319.710	ml/mol	McGowan Calculated Property
Pc	1366.68	kPa	Joback Calculated Property
Inp	[2864.00; 2864.00]
Inp	2864.00		NIST
Inp	2864.00		NIST
Tboil	696.41	K	Relay (1.0) Calculated Property
Tc	982.17	K	Relay (1.0) Calculated Property
Tfus	312.96	K	Relay (1.0) Calculated Property
Vc	1.160	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1050.28; 1084.87]	J/mol×K	[1098.36; 1347.31]
Cp,gas	1050.28	J/mol×K	1098.36	Joback Calculated Property
Cp,gas	1059.82	J/mol×K	1139.85	Joback Calculated Property
Cp,gas	1067.77	J/mol×K	1181.34	Joback Calculated Property
Cp,gas	1074.20	J/mol×K	1222.84	Joback Calculated Property
Cp,gas	1079.15	J/mol×K	1264.33	Joback Calculated Property
Cp,gas	1082.69	J/mol×K	1305.82	Joback Calculated Property
Cp,gas	1084.87	J/mol×K	1347.31	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, heptyl 2-nitro-3-methylbenzyl ester.

Sources

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

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