Chemical Properties of 1-Nitro-2-phenylethane (CAS 6125-24-2)

InChI

InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

InChI Key

XAWCLWKTUKMCMO-UHFFFAOYSA-N

Formula

C8H9NO2

SMILES

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

Molecular Weight¹

151.16

CAS

6125-24-2

Other Names

• (2-nitroethyl)benzene
• Benzene, (2-nitroethyl)-

• 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).
• 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_np : Non-polar retention indices.
• 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
ΔfG°	164.44	kJ/mol	Joback Calculated Property
ΔfH°gas	17.32	kJ/mol	Joback Calculated Property
ΔfusH°	21.88	kJ/mol	Joback Calculated Property
ΔvapH°	52.27	kJ/mol	Joback Calculated Property
log10WS	-2.36		Crippen Calculated Property
logPoct/wat	1.506		Crippen Calculated Property
McVol	117.240	ml/mol	McGowan Calculated Property
Pc	3704.46	kPa	Joback Calculated Property
Inp	[1255.00; 1305.70]
Inp	1259.00		NIST
Inp	1305.70		NIST
Inp	1300.00		NIST
Inp	1304.00		NIST
Inp	1255.00		NIST
Inp	1262.00		NIST
Inp	1262.00		NIST
I	[2032.00; 2095.00]
I	2032.00		NIST
I	2095.00		NIST
I	2095.00		NIST
Tboil	560.96	K	Joback Calculated Property
Tc	804.48	K	Joback Calculated Property
Tfus	349.95	K	Joback Calculated Property
Vc	0.458	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[266.02; 328.26]	J/mol×K	[560.96; 804.48]
Cp,gas	266.02	J/mol×K	560.96	Joback Calculated Property
Cp,gas	278.59	J/mol×K	601.55	Joback Calculated Property
Cp,gas	290.21	J/mol×K	642.13	Joback Calculated Property
Cp,gas	300.94	J/mol×K	682.72	Joback Calculated Property
Cp,gas	310.82	J/mol×K	723.30	Joback Calculated Property
Cp,gas	319.91	J/mol×K	763.89	Joback Calculated Property
Cp,gas	328.26	J/mol×K	804.48	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[394.52; 545.36]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.55677e+01
Coefficient B			-4.70527e+03
Coefficient C			-8.65860e+01
Temperature range, min.			394.52
Temperature range, max.			545.36
Pvap	1.33	kPa	394.52	Calculated Property
Pvap	2.93	kPa	411.28	Calculated Property
Pvap	5.98	kPa	428.04	Calculated Property
Pvap	11.39	kPa	444.80	Calculated Property
Pvap	20.48	kPa	461.56	Calculated Property
Pvap	35.03	kPa	478.32	Calculated Property
Pvap	57.35	kPa	495.08	Calculated Property
Pvap	90.30	kPa	511.84	Calculated Property
Pvap	137.37	kPa	528.60	Calculated Property
Pvap	202.66	kPa	545.36	Calculated Property

Similar Compounds

Find more compounds similar to 1-Nitro-2-phenylethane.

Sources

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

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