Chemical Properties of Sebacic acid, 3-nitro-4-fluorobenzyl propyl ester

InChI

InChI=1S/C20H28FNO6/c1-2-13-27-19(23)9-7-5-3-4-6-8-10-20(24)28-15-16-11-12-17(21)18(14-16)22(25)26/h11-12,14H,2-10,13,15H2,1H3

InChI Key

FNNJYXYVZVQBTL-UHFFFAOYSA-N

Formula

C20H28FNO6

SMILES

CCCOC(=O)CCCCCCCCC(=O)OCc1ccc(F)c([N+](=O)[O-])c1

Molecular Weight¹

397.44

• 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	1.1231		Relay (1.0) Calculated Property
ΔfG°	-416.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-1017.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.83	kJ/mol	Joback Calculated Property
ΔvapH°	110.99	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
log10WS	-5.76		Relay (1.0) Calculated Property
logPoct/wat	4.851		Crippen Calculated Property
McVol	302.970	ml/mol	McGowan Calculated Property
Pc	1295.79	kPa	Joback Calculated Property
Inp	[2889.00; 2889.00]
Inp	2889.00		NIST
Inp	2889.00		NIST
Tboil	652.82	K	Relay (1.0) Calculated Property
Tc	886.86	K	Relay (1.0) Calculated Property
Tfus	308.31	K	Relay (1.0) Calculated Property
Vc	1.117	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[993.96; 1047.46]	J/mol×K	[997.33; 1222.24]
Cp,gas	993.96	J/mol×K	997.33	Joback Calculated Property
Cp,gas	1006.19	J/mol×K	1034.81	Joback Calculated Property
Cp,gas	1017.04	J/mol×K	1072.30	Joback Calculated Property
Cp,gas	1026.57	J/mol×K	1109.78	Joback Calculated Property
Cp,gas	1034.79	J/mol×K	1147.27	Joback Calculated Property
Cp,gas	1041.75	J/mol×K	1184.75	Joback Calculated Property
Cp,gas	1047.46	J/mol×K	1222.24	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 3-nitro-4-fluorobenzyl propyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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