Chemical Properties of Ovalene (CAS 190-26-1)

InChI

InChI=1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H

InChI Key

LSQODMMMSXHVCN-UHFFFAOYSA-N

Formula

C32H14

SMILES

c1cc2ccc3cc4ccc5ccc6ccc7cc8ccc1c1c2c3c2c4c5c6c7c2c81

Molecular Weight¹

398.45

CAS

190-26-1

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• Δ_fusS : Entropy of fusion at a given temperature (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
ΔfH°gas	608.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	57.63	kJ/mol	Joback Calculated Property
ΔvapH°	197.57	kJ/mol	Relay (1.0) Calculated Property
IE	[6.71; 7.20]	eV
IE	6.71	eV	NIST
IE	6.86 ± 0.01	eV	NIST
IE	7.20 ± 0.10	eV	NIST
IE	7.01	eV	NIST
IE	6.71	eV	NIST
log10WS	-12.78		Relay (1.0) Calculated Property
logPoct/wat	9.254		Crippen Calculated Property
McVol	284.340	ml/mol	McGowan Calculated Property
Pc	1883.80	kPa	Joback Calculated Property
Tboil	979.02	K	Relay (1.0) Calculated Property
Tc	1433.04	K	Relay (1.0) Calculated Property
Tfus	770.10 ± 0.60	K	NIST
Vc	1.235	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
ΔfusH	[8.08; 17.40]	kJ/mol	[729.00; 770.10]
ΔfusH	8.08	kJ/mol	729.00	NIST
ΔfusH	17.40	kJ/mol	770.10	NIST
ΔfusH	17.40	kJ/mol	770.10	NIST
ΔsubH	211.70 ± 7.90	kJ/mol	600.00	NIST
ΔfusS	[11.08; 22.59]	J/mol×K	[729.00; 770.10]
ΔfusS	11.08	J/mol×K	729.00	NIST
ΔfusS	22.59	J/mol×K	770.10	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[359.78; 849.05]	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			-2.16390e+02
Coefficient B			2.83160e+00
Coefficient C			-2.96996e-03
Coefficient D			1.20380e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	359.78	J/mol×K	273.00	Calculated Property
Cp,gas	466.95	J/mol×K	353.78	Calculated Property
Cp,gas	552.04	J/mol×K	434.56	Calculated Property
Cp,gas	618.85	J/mol×K	515.33	Calculated Property
Cp,gas	671.19	J/mol×K	596.11	Calculated Property
Cp,gas	712.86	J/mol×K	676.89	Calculated Property
Cp,gas	747.67	J/mol×K	757.67	Calculated Property
Cp,gas	779.44	J/mol×K	838.44	Calculated Property
Cp,gas	811.96	J/mol×K	919.22	Calculated Property
Cp,gas	849.05	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.6529850; 0.9650496]	Pa×s	[770.10; 983.57]	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			1.37362e+00
Coefficient B			-1.38604e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			770.10
Temperature range, max.			983.57
η	0.6529850	Pa×s	770.10	Calculated Property
η	0.6890624	Pa×s	793.82	Calculated Property
η	0.7248676	Pa×s	817.54	Calculated Property
η	0.7603583	Pa×s	841.26	Calculated Property
η	0.7954984	Pa×s	864.98	Calculated Property
η	0.8302579	Pa×s	888.69	Calculated Property
η	0.8646115	Pa×s	912.41	Calculated Property
η	0.8985387	Pa×s	936.13	Calculated Property
η	0.9320225	Pa×s	959.85	Calculated Property
η	0.9650496	Pa×s	983.57	Calculated Property

Similar Compounds

Find more compounds similar to Ovalene.

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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