Chemical Properties of 1-Aminopyrene (CAS 1606-67-3)

InChI

InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2

InChI Key

YZVWKHVRBDQPMQ-UHFFFAOYSA-N

Formula

C16H11N

SMILES

Nc1ccc2ccc3cccc4ccc1c2c34

Molecular Weight¹

217.27

CAS

1606-67-3

Other Names

• 1-Pyrenamine
• 3-Aminopyrene
• Pyrene, amino-
• aminopyrene
• pyren-1-ylamine

• 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	260.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.30	kJ/mol	Joback Calculated Property
ΔvapH°	102.67	kJ/mol	Relay (1.0) Calculated Property
IE	6.80 ± 0.10	eV	NIST
log10WS	-0.61		Aq. Solubility Prediction
logPoct/wat	4.166		Crippen Calculated Property
McVol	168.440	ml/mol	McGowan Calculated Property
Pc	3220.98	kPa	Joback Calculated Property
Inp	[411.20; 415.39]
Inp	411.20		NIST
Inp	415.39		NIST
Tboil	712.62	K	Relay (1.0) Calculated Property
Tc	1041.66	K	Relay (1.0) Calculated Property
Tfus	[389.82; 455.00]	K
Tfus	389.82	K	Aq. Solubility Prediction
Tfus	455.00 ± 3.00	K	NIST
Vc	0.635	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	[440.67; 506.18]	J/mol×K	[728.87; 990.34]
Cp,gas	440.67	J/mol×K	728.87	Joback Calculated Property
Cp,gas	452.92	J/mol×K	772.45	Joback Calculated Property
Cp,gas	464.34	J/mol×K	816.03	Joback Calculated Property
Cp,gas	475.16	J/mol×K	859.60	Joback Calculated Property
Cp,gas	485.60	J/mol×K	903.18	Joback Calculated Property
Cp,gas	495.86	J/mol×K	946.76	Joback Calculated Property
Cp,gas	506.18	J/mol×K	990.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Aminopyrene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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