Chemical Properties of Ethanone, 1-(2-nitrophenyl)- (CAS 577-59-3)

InChI

InChI=1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3

InChI Key

SUGXZLKUDLDTKX-UHFFFAOYSA-N

Formula

C8H7NO3

SMILES

CC(=O)c1ccccc1[N+](=O)[O-]

Molecular Weight¹

165.15

CAS

577-59-3

Other Names

• Acetophenone, 2'-nitro-
• o-Nitroacetophenone
• 2'-Nitroacetophenone
• 2-Nitroacetophenone
• 1-(2-Nitrophenyl)ethanone
• Methyl 2-nitrophenyl ketone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
EA	1.40 ± 0.10	eV	NIST
ΔfH°gas	-103.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.09	kJ/mol	Joback Calculated Property
ΔvapH°	70.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.86	eV	Relay (1.0) Calculated Property
log10WS	-2.31		Relay (1.0) Calculated Property
logPoct/wat	1.797		Crippen Calculated Property
McVol	118.810	ml/mol	McGowan Calculated Property
Inp	[1361.30; 1456.50]
Inp	1361.30		NIST
Inp	1456.50		NIST
Tboil	532.21	K	Relay (1.0) Calculated Property
Tfus	322.07	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.

Temperature Dependent Properties

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[148.58; 345.74]	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			-1.11400e+01
Coefficient B			6.96780e-01
Coefficient C			-4.35260e-04
Coefficient D			9.53600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	148.58	J/mol×K	273.00	Calculated Property
Cp,gas	185.11	J/mol×K	353.78	Calculated Property
Cp,gas	217.28	J/mol×K	434.56	Calculated Property
Cp,gas	245.39	J/mol×K	515.33	Calculated Property
Cp,gas	269.75	J/mol×K	596.11	Calculated Property
Cp,gas	290.65	J/mol×K	676.89	Calculated Property
Cp,gas	308.40	J/mol×K	757.67	Calculated Property
Cp,gas	323.30	J/mol×K	838.44	Calculated Property
Cp,gas	335.64	J/mol×K	919.22	Calculated Property
Cp,gas	345.74	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethanone, 1-(2-nitrophenyl)-.

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.
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