Chemical Properties of Phenanthrene-9-carboxaldehyde (CAS 4707-71-5)

InChI

InChI=1S/C15H10O/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H

InChI Key

QECIGCMPORCORE-UHFFFAOYSA-N

Formula

C15H10O

SMILES

O=Cc1cc2ccccc2c2ccccc12

Molecular Weight¹

206.24

CAS

4707-71-5

Other Names

• 9-Phenanthrenecarboxaldehyde
• Phenanthrene-9-aldehyde
• phenanthrene-9-carbaldehyde

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• 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
ω	0.5365		Relay (1.0) Calculated Property
EA	[0.66; 0.72]	eV
EA	0.72 ± 0.01	eV	NIST
EA	0.66 ± 0.14	eV	NIST
ΔfH°gas	89.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.20	kJ/mol	Joback Calculated Property
ΔvapH°	91.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.01	eV	Relay (1.0) Calculated Property
log10WS	-4.79		Relay (1.0) Calculated Property
logPoct/wat	3.806		Crippen Calculated Property
McVol	161.100	ml/mol	McGowan Calculated Property
Pc	3110.57	kPa	Joback Calculated Property
Inp	[354.40; 2070.00]
Inp	2070.00		NIST
Inp	2070.00		NIST
Inp	354.70		NIST
Inp	354.40		NIST
Inp	354.70		NIST
Inp	354.40		NIST
Tboil	664.09	K	Relay (1.0) Calculated Property
Tc	974.53	K	Relay (1.0) Calculated Property
Tfus	374.90	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.593	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[194.45; 477.80]	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			-6.75400e+01
Coefficient B			1.19800e+00
Coefficient C			-9.55760e-04
Coefficient D			3.03100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	194.45	J/mol×K	273.00	Calculated Property
Cp,gas	250.08	J/mol×K	353.78	Calculated Property
Cp,gas	297.45	J/mol×K	434.56	Calculated Property
Cp,gas	337.49	J/mol×K	515.33	Calculated Property
Cp,gas	371.18	J/mol×K	596.11	Calculated Property
Cp,gas	399.47	J/mol×K	676.89	Calculated Property
Cp,gas	423.31	J/mol×K	757.67	Calculated Property
Cp,gas	443.68	J/mol×K	838.44	Calculated Property
Cp,gas	461.52	J/mol×K	919.22	Calculated Property
Cp,gas	477.80	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024630; 0.0006160]	Pa×s	[374.90; 641.12]	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			-9.34394e+00
Coefficient B			1.25125e+03
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.			374.90
Temperature range, max.			641.12
η	0.0024630	Pa×s	374.90	Calculated Property
η	0.0019296	Pa×s	404.48	Calculated Property
η	0.0015628	Pa×s	434.06	Calculated Property
η	0.0013003	Pa×s	463.64	Calculated Property
η	0.0011060	Pa×s	493.22	Calculated Property
η	0.0009581	Pa×s	522.80	Calculated Property
η	0.0008428	Pa×s	552.38	Calculated Property
η	0.0007512	Pa×s	581.96	Calculated Property
η	0.0006770	Pa×s	611.54	Calculated Property
η	0.0006160	Pa×s	641.12	Calculated Property

Similar Compounds

Find more compounds similar to Phenanthrene-9-carboxaldehyde.

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
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.