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

C24H12

SMILES

[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c1c1c2c3c4c5c61

Molecular Weight¹

312.43

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	41.06	kJ/mol	Joback Calculated Property
logPoct/wat	6.919		Crippen Calculated Property
McVol	221.400	ml/mol	McGowan Calculated Property
Inp	[549.71; 549.71]
Inp	549.71		NIST
Inp	549.71		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[0.0277017; 0.0310960]	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			-2.93761e+00
Coefficient B			-4.30900e+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.			664.30
Temperature range, max.			808.34
η	0.0277017	Pa×s	664.30	Calculated Property
η	0.0281277	Pa×s	680.30	Calculated Property
η	0.0285401	Pa×s	696.31	Calculated Property
η	0.0289397	Pa×s	712.31	Calculated Property
η	0.0293270	Pa×s	728.32	Calculated Property
η	0.0297025	Pa×s	744.32	Calculated Property
η	0.0300666	Pa×s	760.33	Calculated Property
η	0.0304200	Pa×s	776.33	Calculated Property
η	0.0307630	Pa×s	792.34	Calculated Property
η	0.0310960	Pa×s	808.34	Calculated Property

Similar Compounds

Find more compounds similar to coronene-d12.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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