Chemical Properties of Nitrobenzene, 3-(2-cyano-2-phenylethenyl) (CAS 6720-37-2)

InChI

InChI=1S/C15H10N2O2/c16-11-14(13-6-2-1-3-7-13)9-12-5-4-8-15(10-12)17(18)19/h1-10H/b14-9-

InChI Key

MHBAKHXIYJYROG-ZROIWOOFSA-N

Formula

C15H10N2O2

SMILES

N#CC(=Cc1cccc([N+](=O)[O-])c1)c1ccccc1

Molecular Weight¹

250.25

CAS

6720-37-2

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid 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).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-7508.00; -7504.76]	kJ/mol
ΔcH°solid	-7508.00	kJ/mol	NIST
ΔcH°solid	-7504.76	kJ/mol	NIST
ΔfH°gas	356.26	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[172.90; 176.00]	kJ/mol
ΔfH°solid	176.00	kJ/mol	NIST
ΔfH°solid	172.90	kJ/mol	NIST
ΔfusH°	34.06	kJ/mol	Joback Calculated Property
ΔvapH°	99.87	kJ/mol	Relay (1.0) Calculated Property
IE	8.74	eV	Relay (1.0) Calculated Property
log10WS	-5.04		Relay (1.0) Calculated Property
logPoct/wat	3.659		Crippen Calculated Property
McVol	189.190	ml/mol	McGowan Calculated Property
Tboil	646.95	K	Relay (1.0) Calculated Property
Tfus	405.31	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[226.42; 544.96]	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			-5.56400e+01
Coefficient B			1.26556e+00
Coefficient C			-9.21060e-04
Coefficient D			2.56100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	226.42	J/mol×K	273.00	Calculated Property
Cp,gas	288.15	J/mol×K	353.78	Calculated Property
Cp,gas	341.40	J/mol×K	434.56	Calculated Property
Cp,gas	386.99	J/mol×K	515.33	Calculated Property
Cp,gas	425.73	J/mol×K	596.11	Calculated Property
Cp,gas	458.42	J/mol×K	676.89	Calculated Property
Cp,gas	485.88	J/mol×K	757.67	Calculated Property
Cp,gas	508.92	J/mol×K	838.44	Calculated Property
Cp,gas	528.34	J/mol×K	919.22	Calculated Property
Cp,gas	544.96	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Nitrobenzene, 3-(2-cyano-2-phenylethenyl).

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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