Chemical Properties of Sebacic acid, 3-methyl-2-nitrobenzyl propyl ester

InChI

InChI=1S/C21H31NO6/c1-3-15-27-19(23)13-8-6-4-5-7-9-14-20(24)28-16-18-12-10-11-17(2)21(18)22(25)26/h10-12H,3-9,13-16H2,1-2H3

InChI Key

ZYPMBCBPGSPSPW-UHFFFAOYSA-N

Formula

C21H31NO6

SMILES

CCCOC(=O)CCCCCCCCC(=O)OCc1cccc(C)c1[N+](=O)[O-]

Molecular Weight¹

393.47

• 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	1.1327		Relay (... Calculated Property
ΔfG°	-213.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-847.16	kJ/mol	Relay (... Calculated Property
ΔfusH°	60.34	kJ/mol	Joback Calculated Property
ΔvapH°	111.33	kJ/mol	Relay (... Calculated Property
IE	8.90	eV	Relay (... Calculated Property
log10WS	-5.55		Relay (... Calculated Property
logPoct/wat	5.020		Crippen Calculated Property
McVol	315.290	ml/mol	McGowan Calculated Property
Pc	1249.49	kPa	Joback Calculated Property
Inp	[2883.00; 2883.00]
Inp	2883.00		NIST
Inp	2883.00		NIST
Tboil	663.23	K	Relay (... Calculated Property
Tc	899.80	K	Relay (... Calculated Property
Tfus	308.85	K	Relay (... Calculated Property
Vc	1.158	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1046.88; 1100.99]	J/mol×K	[1020.94; 1250.92]
Cp,gas	1046.88	J/mol×K	1020.94	Joback Calculated Property
Cp,gas	1059.43	J/mol×K	1059.27	Joback Calculated Property
Cp,gas	1070.51	J/mol×K	1097.60	Joback Calculated Property
Cp,gas	1080.17	J/mol×K	1135.93	Joback Calculated Property
Cp,gas	1088.45	J/mol×K	1174.26	Joback Calculated Property
Cp,gas	1095.38	J/mol×K	1212.59	Joback Calculated Property
Cp,gas	1100.99	J/mol×K	1250.92	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 3-methyl-2-nitrobenzyl propyl ester.

Sources

• Cheméo Relay (1.0)
• 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.