Chemical Properties of 1-Pyrenecarboxaldehyde (CAS 3029-19-4)

InChI

InChI=1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H

InChI Key

RCYFOPUXRMOLQM-UHFFFAOYSA-N

Formula

C17H10O

SMILES

O=Cc1ccc2ccc3cccc4ccc1c2c34

Molecular Weight¹

230.26

CAS

3029-19-4

Other Names

• 1-Pyrenealdehyde
• 1-Pyrenecarbaldehyde
• 1-formylpyrene
• 3-Formylpyrene
• 3-Pyrenealdehyde
• 3-Pyrenecarboxaldehyde
• 3-Pyrenylaldehyde
• NSC 30811
• pyrene, 1-formyl-
• pyrene-1-carbaldehyde

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	128.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.98	kJ/mol	Joback Calculated Property
ΔvapH°	100.75	kJ/mol	Relay (1.0) Calculated Property
IE	7.66	eV	Relay (1.0) Calculated Property
log10WS	-5.19		Relay (1.0) Calculated Property
logPoct/wat	4.396		Crippen Calculated Property
McVol	174.120	ml/mol	McGowan Calculated Property
Pc	2950.48	kPa	Joback Calculated Property
Inp	[406.60; 2432.00]
Inp	2432.00		NIST
Inp	2432.00		NIST
Inp	406.60		NIST
Tboil	713.37	K	Relay (1.0) Calculated Property
Tc	1052.30	K	Relay (1.0) Calculated Property
Tfus	[398.15; 400.15]	K
Tfus	399.90	K	Experimental and computational thermodynamics of pyrene and 1-pyrenecarboxaldehyde and their photophysical properties
Tfus	400.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	398.15 ± 2.00	K	NIST
Vc	0.665	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[214.69; 514.90]	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			-8.40400e+01
Coefficient B			1.40000e+00
Coefficient C			-1.23976e-03
Coefficient D			4.38700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	214.69	J/mol×K	273.00	Calculated Property
Cp,gas	275.51	J/mol×K	353.78	Calculated Property
Cp,gas	326.22	J/mol×K	434.56	Calculated Property
Cp,gas	368.22	J/mol×K	515.33	Calculated Property
Cp,gas	402.90	J/mol×K	596.11	Calculated Property
Cp,gas	431.63	J/mol×K	676.89	Calculated Property
Cp,gas	455.81	J/mol×K	757.67	Calculated Property
Cp,gas	476.82	J/mol×K	838.44	Calculated Property
Cp,gas	496.06	J/mol×K	919.22	Calculated Property
Cp,gas	514.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0040563; 0.0018338]	Pa×s	[399.40; 685.46]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-7.40976e+00
Coefficient B			7.59770e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			399.40
Temperature range, max.			685.46
η	0.0040563	Pa×s	399.40	Calculated Property
η	0.0035256	Pa×s	431.18	Calculated Property
η	0.0031239	Pa×s	462.97	Calculated Property
η	0.0028113	Pa×s	494.75	Calculated Property
η	0.0025624	Pa×s	526.54	Calculated Property
η	0.0023603	Pa×s	558.32	Calculated Property
η	0.0021935	Pa×s	590.10	Calculated Property
η	0.0020538	Pa×s	621.89	Calculated Property
η	0.0019354	Pa×s	653.67	Calculated Property
η	0.0018338	Pa×s	685.46	Calculated Property

Similar Compounds

Find more compounds similar to 1-Pyrenecarboxaldehyde.

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
• Experimental and computational thermodynamics of pyrene and 1-pyrenecarboxaldehyde and their photophysical properties
• Joback Method
• McGowan Method
• NIST Webbook

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