Chemical Properties of Benzene, 1-ethyl-2-nitro- (CAS 612-22-6)

InChI

InChI=1S/C8H9NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3

InChI Key

PXWYZLWEKCMTEZ-UHFFFAOYSA-N

Formula

C8H9NO2

SMILES

CCc1ccccc1[N+](=O)[O-]

Molecular Weight¹

151.16

CAS

612-22-6

Other Names

• 1-Ethyl-2-nitrobenzene
• 2-Ethyl-1-nitrobenzene
• 2-Ethylnitrobenzene
• o-Ethylnitrobenzene
• o-Nitroethylbenzene

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_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	0.4920		Relay (1.0) Calculated Property
ΔcH°liquid	-4385.67	kJ/mol	NIST
ΔfG°	154.81	kJ/mol	Joback Calculated Property
ΔfH°gas	9.39	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-48.66	kJ/mol	NIST
ΔfusH°	21.49	kJ/mol	Joback Calculated Property
ΔvapH°	63.00 ± 0.40	kJ/mol	NIST
IE	9.39 ± 0.03	eV	NIST
log10WS	-3.06		Relay (1.0) Calculated Property
logPoct/wat	2.157		Crippen Calculated Property
McVol	117.240	ml/mol	McGowan Calculated Property
Pc	3637.73	kPa	Joback Calculated Property
I	[1910.00; 1910.00]
I	1910.00		NIST
I	1910.00		NIST
Tboil	515.47	K	Relay (1.0) Calculated Property
Tc	748.34	K	Relay (1.0) Calculated Property
Tfus	260.90 ± 0.02	K	NIST
Vc	0.409	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[56.30; 62.70]	kJ/mol	[303.50; 387.50]
ΔvapH	62.70 ± 0.40	kJ/mol	303.50	NIST
ΔvapH	56.30	kJ/mol	387.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[147.66; 356.72]	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			-1.84990e+01
Coefficient B			7.24780e-01
Coefficient C			-4.53960e-04
Coefficient D			1.04400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	147.66	J/mol×K	273.00	Calculated Property
Cp,gas	185.72	J/mol×K	353.78	Calculated Property
Cp,gas	219.30	J/mol×K	434.56	Calculated Property
Cp,gas	248.73	J/mol×K	515.33	Calculated Property
Cp,gas	274.35	J/mol×K	596.11	Calculated Property
Cp,gas	296.48	J/mol×K	676.89	Calculated Property
Cp,gas	315.45	J/mol×K	757.67	Calculated Property
Cp,gas	331.60	J/mol×K	838.44	Calculated Property
Cp,gas	345.24	J/mol×K	919.22	Calculated Property
Cp,gas	356.72	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[380.52; 550.41]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41475e+01
Coefficient B			-4.14134e+03
Coefficient C			-8.17210e+01
Temperature range, min.			380.52
Temperature range, max.			550.41
Pvap	1.33	kPa	380.52	Calculated Property
Pvap	3.04	kPa	399.40	Calculated Property
Pvap	6.31	kPa	418.27	Calculated Property
Pvap	12.13	kPa	437.15	Calculated Property
Pvap	21.83	kPa	456.03	Calculated Property
Pvap	37.14	kPa	474.90	Calculated Property
Pvap	60.17	kPa	493.78	Calculated Property
Pvap	93.45	kPa	512.66	Calculated Property
Pvap	139.87	kPa	531.53	Calculated Property
Pvap	202.66	kPa	550.41	Calculated Property
Pvap	[0.43; 14.17]	kPa	[353.15; 433.15]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			8.00875e+01
Coefficient B			-9.62909e+03
Coefficient C			-9.26164e+00
Coefficient D			5.44991e-06
Coefficient E			0.00000e+00
Temperature range, min.			353.15
Temperature range, max.			433.15
Pvap	0.43	kPa	353.15	Calculated Property
Pvap	0.70	kPa	362.04	Calculated Property
Pvap	1.09	kPa	370.93	Calculated Property
Pvap	1.67	kPa	379.82	Calculated Property
Pvap	2.49	kPa	388.71	Calculated Property
Pvap	3.65	kPa	397.59	Calculated Property
Pvap	5.26	kPa	406.48	Calculated Property
Pvap	7.43	kPa	415.37	Calculated Property
Pvap	10.34	kPa	424.26	Calculated Property
Pvap	14.17	kPa	433.15	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-ethyl-2-nitro-.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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