Chemical Properties of 1-NITRO-4-PROPYLBENZENE

InChI

InChI=1S/C9H11NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3

InChI Key

SXQBFCVVZIYXHV-UHFFFAOYSA-N

Formula

C9H11NO2

SMILES

CCCc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

165.19

Other Names

• 4-Nitro-n-propylbenzene
• Benzene, 1-nitro-4-propyl-
• p-Nitropropylbenzene
• p-Propylnitrobenzene

• 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_p : 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	0.5543		Relay (1.0) Calculated Property
ΔfG°	163.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-4.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.08	kJ/mol	Joback Calculated Property
ΔvapH°	69.45	kJ/mol	Relay (1.0) Calculated Property
IE	9.57	eV	Relay (1.0) Calculated Property
log10WS	-3.71		Relay (1.0) Calculated Property
logPoct/wat	2.547		Crippen Calculated Property
McVol	131.330	ml/mol	McGowan Calculated Property
Pc	3250.43	kPa	Joback Calculated Property
Ip	[2135.00; 2135.00]
Ip	2135.00		NIST
Ip	2135.00		NIST
Tboil	533.11	K	Relay (1.0) Calculated Property
Tc	763.25	K	Relay (1.0) Calculated Property
Tfus	259.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.467	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[168.87; 408.31]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.94080e+01
Coefficient B			8.19780e-01
Coefficient C			-5.08360e-04
Coefficient D			1.16300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	168.87	J/mol×K	273.00	Calculated Property
Cp,gas	212.14	J/mol×K	353.78	Calculated Property
Cp,gas	250.38	J/mol×K	434.56	Calculated Property
Cp,gas	283.96	J/mol×K	515.33	Calculated Property
Cp,gas	313.26	J/mol×K	596.11	Calculated Property
Cp,gas	338.64	J/mol×K	676.89	Calculated Property
Cp,gas	360.47	J/mol×K	757.67	Calculated Property
Cp,gas	379.11	J/mol×K	838.44	Calculated Property
Cp,gas	394.94	J/mol×K	919.22	Calculated Property
Cp,gas	408.31	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-NITRO-4-PROPYLBENZENE.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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