Chemical Properties of Sebacic acid, butyl 4-nitrophenyl ester

InChI

InChI=1S/C20H29NO6/c1-2-3-16-26-19(22)10-8-6-4-5-7-9-11-20(23)27-18-14-12-17(13-15-18)21(24)25/h12-15H,2-11,16H2,1H3

InChI Key

BJYDFLDWAMTEEN-UHFFFAOYSA-N

Formula

C20H29NO6

SMILES

CCCCOC(=O)CCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

379.45

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-834.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	58.14	kJ/mol	Joback Calculated Property
ΔvapH°	118.15	kJ/mol	Relay (1.0) Calculated Property
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	-5.57		Relay (1.0) Calculated Property
logPoct/wat	4.964		Crippen Calculated Property
McVol	301.200	ml/mol	McGowan Calculated Property
Pc	1353.63	kPa	Joback Calculated Property
Inp	[3040.00; 3040.00]
Inp	3040.00		NIST
Inp	3040.00		NIST
Tboil	657.79	K	Relay (1.0) Calculated Property
Tc	896.52	K	Relay (1.0) Calculated Property
Tfus	333.82	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[988.43; 1044.48]	J/mol×K	[993.08; 1218.94]
Cp,gas	988.43	J/mol×K	993.08	Joback Calculated Property
Cp,gas	1001.03	J/mol×K	1030.72	Joback Calculated Property
Cp,gas	1012.27	J/mol×K	1068.37	Joback Calculated Property
Cp,gas	1022.20	J/mol×K	1106.01	Joback Calculated Property
Cp,gas	1030.85	J/mol×K	1143.65	Joback Calculated Property
Cp,gas	1038.27	J/mol×K	1181.30	Joback Calculated Property
Cp,gas	1044.48	J/mol×K	1218.94	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, butyl 4-nitrophenyl 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.