Chemical Properties of 4-Nitrocinnamic acid (CAS 619-89-6)

InChI

InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+

InChI Key

XMMRNCHTDONGRJ-ZZXKWVIFSA-N

Formula

C9H7NO4

SMILES

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

Molecular Weight¹

193.16

CAS

619-89-6

Other Names

• p-Nitrocinnamic acid
• 2-Propenoic acid, 3-(4-nitrophenyl)-
• Cinnamic acid, p-nitro-
• 3-(4-Nitrophenyl)acrylic acid
• 3-(4-Nitrophenyl)propenoic acid
• Para-nitrocinnamic acid
• 3-(4-Nitrophenyl)-2-propenoic acid
• NSC 2067
• trans-4-Nitrocinnmic acid

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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	[-4169.43; -4147.00]	kJ/mol
ΔcH°solid	-4147.00	kJ/mol	NIST
ΔcH°solid	-4169.43	kJ/mol	NIST
ΔfH°gas	-245.76	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-395.00	kJ/mol	NIST
ΔfusH°	34.42	kJ/mol	Joback Calculated Property
ΔvapH°	102.76	kJ/mol	Relay (1.0) Calculated Property
IE	9.37	eV	Relay (1.0) Calculated Property
log10WS	-2.73		Relay (1.0) Calculated Property
logPoct/wat	1.693		Crippen Calculated Property
McVol	134.470	ml/mol	McGowan Calculated Property
Tboil	582.65	K	Relay (1.0) Calculated Property
Tfus	455.50	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[168.49; 388.51]	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			-2.89900e+01
Coefficient B			8.90560e-01
Coefficient C			-6.64760e-04
Coefficient D			1.91700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	168.49	J/mol×K	273.00	Calculated Property
Cp,gas	211.36	J/mol×K	353.78	Calculated Property
Cp,gas	248.21	J/mol×K	434.56	Calculated Property
Cp,gas	279.64	J/mol×K	515.33	Calculated Property
Cp,gas	306.27	J/mol×K	596.11	Calculated Property
Cp,gas	328.69	J/mol×K	676.89	Calculated Property
Cp,gas	347.53	J/mol×K	757.67	Calculated Property
Cp,gas	363.37	J/mol×K	838.44	Calculated Property
Cp,gas	376.83	J/mol×K	919.22	Calculated Property
Cp,gas	388.51	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Nitrocinnamic acid.

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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