Chemical Properties of Coronene (CAS 191-07-1)

InChI

InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H

InChI Key

VPUGDVKSAQVFFS-UHFFFAOYSA-N

Formula

C24H12

SMILES

c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61

Molecular Weight¹

300.35

CAS

191-07-1

Other Names

• Dibenzo(ghi,pqr)perylene
• Hexabenzobenzene
• dibenzo[ghi,pqr]perylene

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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.
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• 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
PAff	[859.40; 861.30]	kJ/mol
PAff	861.30	kJ/mol	NIST
PAff	859.40	kJ/mol	NIST
BasG	[835.00; 836.80]	kJ/mol
BasG	835.00	kJ/mol	NIST
BasG	836.80	kJ/mol	NIST
EA	[0.47; 0.54]	eV
EA	0.47 ± 0.09	eV	NIST
EA	0.54 ± 0.10	eV	NIST
ΔfH°gas	295.00 ± 11.00	kJ/mol	NIST
ΔfH°solid	152.30 ± 6.90	kJ/mol	NIST
ΔfusH°	21.20	kJ/mol	The thermochemistry of coronene revisited
ΔsubH°	[128.00; 142.60]	kJ/mol
ΔsubH°	131.00 ± 1.70	kJ/mol	NIST
ΔsubH°	142.60 ± 8.70	kJ/mol	NIST
ΔsubH°	128.00	kJ/mol	NIST
ΔvapH°	148.00 ± 0.50	kJ/mol	NIST
IE	[7.26; 7.70]	eV
IE	7.29 ± 0.03	eV	NIST
IE	7.29	eV	NIST
IE	7.26 ± 0.05	eV	NIST
IE	7.70 ± 0.10	eV	NIST
IE	7.68 ± 0.05	eV	NIST
IE	7.64	eV	NIST
IE	7.65	eV	NIST
IE	7.50	eV	NIST
IE	7.44	eV	NIST
IE	7.60	eV	NIST
IE	7.50	eV	NIST
IE	7.29	eV	NIST
IE	7.29	eV	NIST
IE	7.34	eV	NIST
log10WS	[-9.33; -9.33]
log10WS	-9.33		Aq. Solubility Prediction
log10WS	-9.33		Estimated Solubility
logPoct/wat	6.919		Crippen Calculated Property
McVol	221.400	ml/mol	McGowan Calculated Property
Pc	2370.28	kPa	Joback Calculated Property
Inp	[529.07; 3498.00]
Inp	3498.00		NIST
Inp	3498.00		NIST
Inp	3497.00		NIST
Inp	3456.00		NIST
Inp	3498.00		NIST
Inp	554.42		NIST
Inp	529.07		NIST
Inp	574.73		NIST
Inp	549.07		NIST
Inp	549.65		NIST
Inp	550.43		NIST
Inp	549.07		NIST
Inp	550.43		NIST
Inp	583.00		NIST
Inp	548.36		NIST
Inp	549.10		NIST
Inp	593.50		NIST
Inp	534.99		NIST
Inp	551.76		NIST
Inp	591.61		NIST
Inp	3498.00		NIST
Inp	3497.00		NIST
Inp	554.42		NIST
S°solid,1 bar	280.90	J/mol×K	NIST
Tboil	798.20	K	NIST
Tc	1203.81	K	Relay (1.0) Calculated Property
Tfus	[688.15; 711.58]	K
Tfus	711.58	K	Aq. Solubility Prediction
Tfus	710.50 ± 0.20	K	NIST
Tfus	688.15 ± 2.50	K	NIST
Vc	0.929	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	[625.58; 731.22]	J/mol×K	[891.08; 1154.77]
Cp,gas	625.58	J/mol×K	891.08	Joback Calculated Property
Cp,gas	639.75	J/mol×K	935.03	Joback Calculated Property
Cp,gas	654.73	J/mol×K	978.98	Joback Calculated Property
Cp,gas	670.95	J/mol×K	1022.93	Joback Calculated Property
Cp,gas	688.82	J/mol×K	1066.87	Joback Calculated Property
Cp,gas	708.77	J/mol×K	1110.82	Joback Calculated Property
Cp,gas	731.22	J/mol×K	1154.77	Joback Calculated Property
Cp,solid	313.80	J/mol×K	298.15	NIST
η	[0.0266312; 0.0314113]	Pa×s	[664.30; 891.08]
η	0.0266312	Pa×s	664.30	Joback Calculated Property
η	0.0275776	Pa×s	702.10	Joback Calculated Property
η	0.0284559	Pa×s	739.89	Joback Calculated Property
η	0.0292728	Pa×s	777.69	Joback Calculated Property
η	0.0300343	Pa×s	815.49	Joback Calculated Property
η	0.0307456	Pa×s	853.28	Joback Calculated Property
η	0.0314113	Pa×s	891.08	Joback Calculated Property
ΔfusH	[19.20; 21.20]	kJ/mol	[709.00; 710.50]
ΔfusH	21.20	kJ/mol	709.00	NIST
ΔfusH	19.20	kJ/mol	710.50	NIST
ΔfusH	19.20	kJ/mol	710.50	NIST
ΔsubH	[126.60; 148.50]	kJ/mol	[383.00; 515.50]
ΔsubH	143.20	kJ/mol	383.00	NIST
ΔsubH	148.50	kJ/mol	407.00	NIST
ΔsubH	133.10 ± 5.10	kJ/mol	462.50	NIST
ΔsubH	135.90	kJ/mol	468.50	NIST
ΔsubH	147.00	kJ/mol	473.00	NIST
ΔsubH	126.60 ± 1.70	kJ/mol	478.00	NIST
ΔsubH	143.20	kJ/mol	515.50	NIST
ΔvapH	104.20	kJ/mol	398.00	NIST

Similar Compounds

Find more compounds similar to Coronene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• The thermochemistry of coronene revisited
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility 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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