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

InChI

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

InChI Key

CCSIPPYCSKYFFW-UHFFFAOYSA-N

Formula

C21H31NO6

SMILES

CCCOC(=O)CCCCCCCCC(=O)OCc1cccc([N+](=O)[O-])c1C

Molecular Weight¹

393.48

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	63.51	kJ/mol	Joback Calculated Property
ΔvapH°	116.86	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.57		Relay (1.0) Calculated Property
logPoct/wat	5.020		Crippen Calculated Property
McVol	315.290	ml/mol	McGowan Calculated Property
Inp	[2959.00; 2959.00]
Inp	2959.00		NIST
Inp	2959.00		NIST
Tboil	665.17	K	Relay (1.0) Calculated Property
Tfus	306.89	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1035.35; 1089.01]	J/mol×K	[985.00; 1208.17]
Cp,gas	1035.35	J/mol×K	985.00	Joback Calculated Property
Cp,gas	1047.88	J/mol×K	1022.19	Joback Calculated Property
Cp,gas	1058.93	J/mol×K	1059.39	Joback Calculated Property
Cp,gas	1068.53	J/mol×K	1096.58	Joback Calculated Property
Cp,gas	1076.72	J/mol×K	1133.78	Joback Calculated Property
Cp,gas	1083.53	J/mol×K	1170.97	Joback Calculated Property
Cp,gas	1089.01	J/mol×K	1208.17	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
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