Chemical Properties of Benzeneacetic acid, 4-nitro-, oct-3-en-2-yl ester

InChI

InChI=1S/C16H21NO4/c1-3-4-5-6-7-13(2)21-16(18)12-14-8-10-15(11-9-14)17(19)20/h6-11,13H,3-5,12H2,1-2H3/b7-6+

InChI Key

QLVJLOPSGSCVAP-VOTSOKGWSA-N

Formula

C16H21NO4

SMILES

CCCCC=CC(C)OC(=O)Cc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

291.34

• 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	0.7521		Relay (1.0) Calculated Property
ΔfG°	66.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-405.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.67	kJ/mol	Joback Calculated Property
ΔvapH°	99.53	kJ/mol	Relay (1.0) Calculated Property
IE	8.94	eV	Relay (1.0) Calculated Property
log10WS	-4.51		Relay (1.0) Calculated Property
logPoct/wat	3.815		Crippen Calculated Property
McVol	233.100	ml/mol	McGowan Calculated Property
Pc	1857.91	kPa	Joback Calculated Property
Inp	[2199.00; 2199.00]
Inp	2199.00		NIST
Inp	2199.00		NIST
Tboil	597.55	K	Relay (1.0) Calculated Property
Tc	841.29	K	Relay (1.0) Calculated Property
Tfus	299.21	K	Relay (1.0) Calculated Property
Vc	0.814	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[690.33; 761.20]	J/mol×K	[828.99; 1055.21]
Cp,gas	690.33	J/mol×K	828.99	Joback Calculated Property
Cp,gas	704.59	J/mol×K	866.69	Joback Calculated Property
Cp,gas	717.79	J/mol×K	904.40	Joback Calculated Property
Cp,gas	729.99	J/mol×K	942.10	Joback Calculated Property
Cp,gas	741.25	J/mol×K	979.80	Joback Calculated Property
Cp,gas	751.64	J/mol×K	1017.50	Joback Calculated Property
Cp,gas	761.20	J/mol×K	1055.21	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid, 4-nitro-, oct-3-en-2-yl ester.

Sources

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

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