Chemical Properties of Acetophenone, 4'-nitro- (CAS 100-19-6)

InChI

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

InChI Key

YQYGPGKTNQNXMH-UHFFFAOYSA-N

Formula

C8H7NO3

SMILES

CC(=O)c1ccc([N+](=O)[O-])cc1

Molecular Weight¹

165.15

CAS

100-19-6

Other Names

• 1-(4-Nitrophenyl)ethan-1-one
• 1-(4-nitrophenyl)ethanone
• 1-Acetyl-4-nitrobenzene
• 4'-nitroacetophenone
• 4-Acetylnitrobenzene
• 4-Nitroacetophenone
• Ethanone, 1-(4-nitrophenyl)-
• Methyl 4-nitrophenyl ketone
• Methyl-p-nitrophenyl ketone
• NSC 41590
• PNAP
• Paranitroacetophenone
• p-Acetylnitrobenzene
• p-Nitrophenyl methyl ketone
• p-nitroacetophenone

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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).
• 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).
• 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	0.5636		Relay (1.0) Calculated Property
PAff	824.30	kJ/mol	NIST
BasG	792.50	kJ/mol	NIST
ΔcH°solid	-3933.00	kJ/mol	NIST
EA	[1.41; 1.57]	eV
EA	1.57 ± 0.10	eV	NIST
EA	1.54 ± 0.09	eV	NIST
EA	1.41 ± 0.09	eV	NIST
ΔfG°	25.89	kJ/mol	Joback Calculated Property
ΔfH°gas	-110.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.09	kJ/mol	Joback Calculated Property
ΔvapH°	81.60	kJ/mol	Relay (1.0) Calculated Property
IE	[9.98; 10.20]	eV
IE	10.07 ± 0.02	eV	NIST
IE	10.05	eV	NIST
IE	9.98	eV	NIST
IE	10.20 ± 0.10	eV	NIST
log10WS	-2.46		Relay (1.0) Calculated Property
logPoct/wat	1.797		Crippen Calculated Property
McVol	118.810	ml/mol	McGowan Calculated Property
Pc	3930.78	kPa	Joback Calculated Property
Tboil	[421.70; 475.20]	K
Tboil	475.20	K	NIST
Tboil	421.70	K	NIST
Tc	791.66	K	Relay (1.0) Calculated Property
Tfus	[353.15; 354.15]	K
Tfus	354.15	K	Solubility Measurement and Modeling of 1-(3-nitrophenyl)Ethanone and 1-(4-nitrophenyl)Ethenone in Nine Pure Organic Solvents from T = (278.15 to 318.15) K and Mixing Properties of Solutions
Tfus	353.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	353.65 ± 1.50	K	NIST
Vc	0.425	m3/kmol	Relay (1.0) Calculated Property

Temperature 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 Acetophenone, 4'-nitro-.

Mixtures

• Acetophenone, 4'-nitro- + Ethanone, 1-(3-nitrophenyl)- + Methyl Alcohol
• Acetophenone, 4'-nitro- + 1-Propanol + Ethanone, 1-(3-nitrophenyl)-
• Acetophenone, 4'-nitro- + Methyl Alcohol
• Acetophenone, 4'-nitro- + Ethanol
• Acetophenone, 4'-nitro- + 1-Propanol
• Acetophenone, 4'-nitro- + 2-Propanol
• Acetophenone, 4'-nitro- + Acetone
• Acetophenone, 4'-nitro- + Acetonitrile
• Acetophenone, 4'-nitro- + Ethyl Acetate
• Acetophenone, 4'-nitro- + Toluene
• Acetophenone, 4'-nitro- + Cyclohexane
• Acetophenone, 4'-nitro- + Toluene + Ethanone, 1-(3-nitrophenyl)-
• Acetophenone, 4'-nitro- + Ethanone, 1-(3-nitrophenyl)- + Ethyl Acetate

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Standard molar enthalpies of formation of 3'- and 4'-nitroacetophenones
• Research and comparison of solid-liquid phase equilibrium and ternary phase diagrams of 1-(3-nitrophenyl)ethanone + 1-(4-nitrophenyl)ethanone in different solvents
• Solubility Measurement and Modeling of 1-(3-nitrophenyl)Ethanone and 1-(4-nitrophenyl)Ethenone in Nine Pure Organic Solvents from T = (278.15 to 318.15) K and Mixing Properties of Solutions
• Solid-Liquid Phase Equilibrium for Ternary Systems of p-Nitroacetophenone plus m-Nitroacetophenone plus Methanol/Toluene/Ethyl Acetate
• Joback Method
• McGowan Method
• NIST Webbook

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