Chemical Properties of coronene-d12

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/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D

InChI Key

VPUGDVKSAQVFFS-AQZSQYOVSA-N

Formula

C24D12

SMILES

c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61

Molecular Weight¹

312.43

• 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	440.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.06	kJ/mol	Joback Calculated Property
ΔvapH°	145.60	kJ/mol	Relay (1.0) Calculated Property
IE	7.49	eV	Relay (1.0) Calculated Property
log10WS	-9.30		Relay (1.0) Calculated Property
logPoct/wat	6.919		Crippen Calculated Property
McVol	221.400	ml/mol	McGowan Calculated Property
Pc	2370.28	kPa	Joback Calculated Property
Inp	[549.71; 549.71]
Inp	549.71		NIST
Inp	549.71		NIST
Tboil	826.05	K	Relay (1.0) Calculated Property
Tc	1203.81	K	Relay (1.0) Calculated Property
Tfus	676.37	K	Relay (1.0) Calculated Property
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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[272.90; 662.31]	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			-1.62610e+02
Coefficient B			2.11080e+00
Coefficient C			-2.11468e-03
Coefficient D			8.28800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	272.90	J/mol×K	273.00	Calculated Property
Cp,gas	356.17	J/mol×K	353.78	Calculated Property
Cp,gas	423.33	J/mol×K	434.56	Calculated Property
Cp,gas	476.99	J/mol×K	515.33	Calculated Property
Cp,gas	519.78	J/mol×K	596.11	Calculated Property
Cp,gas	554.31	J/mol×K	676.89	Calculated Property
Cp,gas	583.20	J/mol×K	757.67	Calculated Property
Cp,gas	609.09	J/mol×K	838.44	Calculated Property
Cp,gas	634.59	J/mol×K	919.22	Calculated Property
Cp,gas	662.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0266312; 0.0298944]	Pa×s	[664.30; 808.34]	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			-2.97702e+00
Coefficient B			-4.30900e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			664.30
Temperature range, max.			808.34
η	0.0266312	Pa×s	664.30	Calculated Property
η	0.0270407	Pa×s	680.30	Calculated Property
η	0.0274373	Pa×s	696.31	Calculated Property
η	0.0278214	Pa×s	712.31	Calculated Property
η	0.0281937	Pa×s	728.32	Calculated Property
η	0.0285547	Pa×s	744.32	Calculated Property
η	0.0289048	Pa×s	760.33	Calculated Property
η	0.0292445	Pa×s	776.33	Calculated Property
η	0.0295742	Pa×s	792.34	Calculated Property
η	0.0298944	Pa×s	808.34	Calculated Property

Similar Compounds

Find more compounds similar to coronene-d12.

Sources

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

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