Chemical Properties of Benzaldehyde, 4-nitro- (CAS 555-16-8)

InChI

InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H

InChI Key

BXRFQSNOROATLV-UHFFFAOYSA-N

Formula

C7H5NO3

SMILES

O=Cc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

151.12

CAS

555-16-8

Other Names

• 4-nitrobenzaldehyde
• Benzaldehyde, p-nitro-
• p-Formylnitrobenzene
• p-nitrobenzaldehyde

• 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_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).
• P_c : Critical Pressure (kPa).
• I_np : Non-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
PAff	795.10	kJ/mol	NIST
BasG	763.20	kJ/mol	NIST
ΔcH°solid	[-3318.00; -3316.49]	kJ/mol
ΔcH°solid	-3318.00	kJ/mol	NIST
ΔcH°solid	-3316.49	kJ/mol	NIST
EA	[1.64; 1.69]	eV
EA	1.69 ± 0.09	eV	NIST
EA	1.65 ± 0.09	eV	NIST
EA	1.64 ± 0.09	eV	NIST
ΔfG°	46.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-59.09	kJ/mol	Joback Calculated Property
ΔfH°solid	[-152.70; -151.00]	kJ/mol
ΔfH°solid	-151.00	kJ/mol	NIST
ΔfH°solid	-152.70	kJ/mol	NIST
ΔfusH°	21.19	kJ/mol	Joback Calculated Property
ΔvapH°	57.42	kJ/mol	Joback Calculated Property
IE	[10.27; 10.37]	eV
IE	10.27 ± 0.01	eV	NIST
IE	10.27 ± 0.01	eV	NIST
IE	10.37	eV	NIST
log10WS	-2.36		Crippen Calculated Property
logPoct/wat	1.407		Crippen Calculated Property
McVol	104.720	ml/mol	McGowan Calculated Property
Pc	4516.42	kPa	Joback Calculated Property
Inp	[1291.80; 1302.20]
Inp	1291.80		NIST
Inp	1302.20		NIST
Tboil	591.72	K	Joback Calculated Property
Tc	843.45	K	Joback Calculated Property
Tfus	[375.15; 380.35]	K
Tfus	380.35	K	Thermod...
Tfus	377.15 ± 2.00	K	NIST
Tfus	375.15 ± 2.50	K	NIST
Tfus	380.00 ± 2.00	K	NIST
Vc	0.418	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[232.64; 278.45]	J/mol×K	[591.72; 843.45]
Cp,gas	232.64	J/mol×K	591.72	Joback Calculated Property
Cp,gas	242.09	J/mol×K	633.68	Joback Calculated Property
Cp,gas	250.75	J/mol×K	675.63	Joback Calculated Property
Cp,gas	258.68	J/mol×K	717.59	Joback Calculated Property
Cp,gas	265.91	J/mol×K	759.54	Joback Calculated Property
Cp,gas	272.49	J/mol×K	801.50	Joback Calculated Property
Cp,gas	278.45	J/mol×K	843.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzaldehyde, 4-nitro-.

Mixtures

• Benzaldehyde, 4-nitro- + Methyl Alcohol
• Ethanol + Benzaldehyde, 4-nitro-
• Isopropyl Alcohol + Benzaldehyde, 4-nitro-
• 1-Butanol + Benzaldehyde, 4-nitro-
• Benzaldehyde, 4-nitro- + Acetone
• Benzaldehyde, 4-nitro- + Ethyl Acetate
• Acetonitrile + Benzaldehyde, 4-nitro-
• Toluene + Benzaldehyde, 4-nitro-
• 2-Butanone + Benzaldehyde, 4-nitro-
• Formamide, N,N-dimethyl- + Benzaldehyde, 4-nitro-
• 1-Propanol + Benzaldehyde, 4-nitro-
• Carbon dioxide + Benzaldehyde, 4-nitro-

Sources

• Crippen Method
• Crippen Method
• Thermodynamic modelling for solubility of 4-nitrobenzaldehyde in different solvents at temperature range from (273.15 to 313.15) K and mixing properties of solutions
• Phase Behavior for the System Carbon Dioxide + p-Nitrobenzaldehyde: Experimental and Modeling
• Joback Method
• McGowan Method
• NIST Webbook

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