Chemical Properties of 1,2-Dihydroben[j]aceanthrylene

InChI

InChI=1S/C20H14/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-8,10,12H,9,11H2

InChI Key

KVFJBIQWENJTDM-UHFFFAOYSA-N

Formula

C20H14

SMILES

c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2

Molecular Weight¹

254.33

Other Names

• 1,2-Dihydrobenz[j]aceanthrylene
• 479-23-2
• cholanthrene

• 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).
• 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	295.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.26	kJ/mol	Joback Calculated Property
ΔvapH°	117.16	kJ/mol	Relay (1.0) Calculated Property
IE	7.30	eV	Relay (1.0) Calculated Property
log10WS	[-7.85; -7.85]
log10WS	-7.85		Aq. Solubility Prediction
log10WS	-7.85		Estimated Solubility
logPoct/wat	5.245		Crippen Calculated Property
McVol	199.660	ml/mol	McGowan Calculated Property
Pc	2515.07	kPa	Joback Calculated Property
Tboil	746.89	K	Relay (1.0) Calculated Property
Tc	1039.21	K	Relay (1.0) Calculated Property
Tfus	447.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.787	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	[238.89; 619.41]	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			-1.37390e+02
Coefficient B			1.76280e+00
Coefficient C			-1.55940e-03
Coefficient D			5.53400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	238.89	J/mol×K	273.00	Calculated Property
Cp,gas	315.58	J/mol×K	353.78	Calculated Property
Cp,gas	379.58	J/mol×K	434.56	Calculated Property
Cp,gas	432.65	J/mol×K	515.33	Calculated Property
Cp,gas	476.53	J/mol×K	596.11	Calculated Property
Cp,gas	512.98	J/mol×K	676.89	Calculated Property
Cp,gas	543.74	J/mol×K	757.67	Calculated Property
Cp,gas	570.56	J/mol×K	838.44	Calculated Property
Cp,gas	595.20	J/mol×K	919.22	Calculated Property
Cp,gas	619.41	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0039479; 0.0022784]	Pa×s	[447.15; 720.53]	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			-6.98336e+00
Coefficient B			6.47820e+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.			447.15
Temperature range, max.			720.53
η	0.0039479	Pa×s	447.15	Calculated Property
η	0.0036003	Pa×s	477.53	Calculated Property
η	0.0033197	Pa×s	507.90	Calculated Property
η	0.0030892	Pa×s	538.28	Calculated Property
η	0.0028968	Pa×s	568.65	Calculated Property
η	0.0027342	Pa×s	599.03	Calculated Property
η	0.0025952	Pa×s	629.41	Calculated Property
η	0.0024751	Pa×s	659.78	Calculated Property
η	0.0023704	Pa×s	690.16	Calculated Property
η	0.0022784	Pa×s	720.53	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Dihydroben[j]aceanthrylene.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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