Chemical Properties of PYRENE, 4-NITRO-

InChI

InChI=1S/C16H9NO2/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H

InChI Key

UISKIUIWPSPSAV-UHFFFAOYSA-N

Formula

C16H9NO2

SMILES

O=[N+]([O-])c1cc2cccc3ccc4cccc1c4c32

Molecular Weight¹

247.25

Other Names

• 4-Nitropyrene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔfH°gas	243.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.47	kJ/mol	Joback Calculated Property
ΔvapH°	105.01	kJ/mol	Relay (1.0) Calculated Property
IE	7.74	eV	Relay (1.0) Calculated Property
log10WS	-5.63		Relay (1.0) Calculated Property
logPoct/wat	4.492		Crippen Calculated Property
McVol	175.880	ml/mol	McGowan Calculated Property
Pc	3062.55	kPa	Joback Calculated Property
Inp	[413.95; 415.64]
Inp	413.95		NIST
Inp	415.52		NIST
Inp	415.64		NIST
Inp	413.95		NIST
Tboil	710.76	K	Relay (1.0) Calculated Property
Tc	1074.62	K	Relay (1.0) Calculated Property
Tfus	428.01	K	Relay (1.0) Calculated Property
Vc	0.659	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[473.39; 538.85]	J/mol×K	[808.18; 1082.43]
Cp,gas	473.39	J/mol×K	808.18	Joback Calculated Property
Cp,gas	484.71	J/mol×K	853.89	Joback Calculated Property
Cp,gas	495.53	J/mol×K	899.60	Joback Calculated Property
Cp,gas	506.09	J/mol×K	945.31	Joback Calculated Property
Cp,gas	516.66	J/mol×K	991.01	Joback Calculated Property
Cp,gas	527.49	J/mol×K	1036.72	Joback Calculated Property
Cp,gas	538.85	J/mol×K	1082.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to PYRENE, 4-NITRO-.

Sources

• Cheméo Relay (1.0)
• 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.