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

• 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°	-93.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-579.76	kJ/mol	Joback Calculated Property
ΔfusH°	59.18	kJ/mol	Joback Calculated Property
ΔvapH°	108.23	kJ/mol	Joback Calculated Property
log10WS	-7.70		Crippen 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	1098.36	K	Joback Calculated Property
Tc	1347.31	K	Joback Calculated Property
Tfus	727.30	K	Joback Calculated Property
Vc	1.238	m3/kmol	Joback 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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.