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

InChI

InChI=1S/C22H33NO6/c1-17(2)15-28-20(24)13-8-6-4-5-7-9-14-21(25)29-16-19-12-10-11-18(3)22(19)23(26)27/h10-12,17H,4-9,13-16H2,1-3H3

InChI Key

FOHYQYGVRGNKIB-UHFFFAOYSA-N

Formula

C22H33NO6

SMILES

Cc1cccc(COC(=O)CCCCCCCCC(=O)OCC(C)C)c1[N+](=O)[O-]

Molecular Weight¹

407.51

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔfH°gas	-884.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	62.57	kJ/mol	Joback Calculated Property
ΔvapH°	113.99	kJ/mol	Relay (1.0) Calculated Property
IE	8.98	eV	Relay (1.0) Calculated Property
logPoct/wat	5.266		Crippen Calculated Property
McVol	329.380	ml/mol	McGowan Calculated Property
Inp	[2931.00; 2931.00]
Inp	2931.00		NIST
Inp	2931.00		NIST
Tboil	668.99	K	Relay (1.0) Calculated Property
Tfus	309.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[1095.36; 1147.76]	J/mol×K	[1007.44; 1234.52]
Cp,gas	1095.36	J/mol×K	1007.44	Joback Calculated Property
Cp,gas	1107.90	J/mol×K	1045.29	Joback Calculated Property
Cp,gas	1118.85	J/mol×K	1083.13	Joback Calculated Property
Cp,gas	1128.27	J/mol×K	1120.98	Joback Calculated Property
Cp,gas	1136.20	J/mol×K	1158.83	Joback Calculated Property
Cp,gas	1142.68	J/mol×K	1196.68	Joback Calculated Property
Cp,gas	1147.76	J/mol×K	1234.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isobutyl 3-methyl-2-nitrobenzyl 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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