Chemical Properties of Benzene, 1-butyl-4-nitro- (CAS 20651-75-6)

InChI

InChI=1S/C10H13NO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3

InChI Key

JZRBCNLSIDKBMG-UHFFFAOYSA-N

Formula

C10H13NO2

SMILES

CCCCc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

179.22

CAS

20651-75-6

Other Names

• 1-butyl-4-nitrobenzene
• p-Nitrobutylbenzene

• 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).
• P_vap : Vapor pressure (kPa).
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
ΔfG°	171.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-35.43	kJ/mol	Joback Calculated Property
ΔfusH°	26.67	kJ/mol	Joback Calculated Property
ΔvapH°	57.38	kJ/mol	Joback Calculated Property
IE	10.10 ± 0.10	eV	NIST
log10WS	-3.76		Crippen Calculated Property
logPoct/wat	2.937		Crippen Calculated Property
McVol	145.420	ml/mol	McGowan Calculated Property
Pc	2921.84	kPa	Joback Calculated Property
I	[2234.00; 2234.00]
I	2234.00		NIST
I	2234.00		NIST
Tboil	611.70	K	Joback Calculated Property
Tc	846.29	K	Joback Calculated Property
Tfus	385.01	K	Joback Calculated Property
Vc	0.570	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[358.03; 428.50]	J/mol×K	[611.70; 846.29]
Cp,gas	358.03	J/mol×K	611.70	Joback Calculated Property
Cp,gas	372.01	J/mol×K	650.80	Joback Calculated Property
Cp,gas	385.03	J/mol×K	689.90	Joback Calculated Property
Cp,gas	397.15	J/mol×K	728.99	Joback Calculated Property
Cp,gas	408.40	J/mol×K	768.09	Joback Calculated Property
Cp,gas	418.84	J/mol×K	807.19	Joback Calculated Property
Cp,gas	428.50	J/mol×K	846.29	Joback Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[379.59; 604.08]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.19846e+01
Coefficient B			-3.48795e+03
Coefficient C			-8.13960e+01
Temperature range, min.			379.59
Temperature range, max.			604.08
Pvap	1.33	kPa	379.59	Calculated Property
Pvap	3.29	kPa	404.53	Calculated Property
Pvap	7.13	kPa	429.48	Calculated Property
Pvap	13.93	kPa	454.42	Calculated Property
Pvap	25.03	kPa	479.36	Calculated Property
Pvap	41.98	kPa	504.31	Calculated Property
Pvap	66.45	kPa	529.25	Calculated Property
Pvap	100.22	kPa	554.19	Calculated Property
Pvap	145.05	kPa	579.14	Calculated Property
Pvap	202.65	kPa	604.08	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-butyl-4-nitro-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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