Chemical Properties of 5,6-Dimethylchrysene (CAS 3697-27-6)

InChI

InChI=1S/C20H16/c1-13-14(2)20-17-9-4-3-7-15(17)11-12-19(20)18-10-6-5-8-16(13)18/h3-12H,1-2H3

InChI Key

SDOJHDGZFOGOFD-UHFFFAOYSA-N

Formula

C20H16

SMILES

Cc1c(C)c2c3ccccc3ccc2c2ccccc12

Molecular Weight¹

256.35

CAS

3697-27-6

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_vap : Vapor 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
ω	0.5639		Relay (1.0) Calculated Property
ΔfG°	511.36	kJ/mol	Joback Calculated Property
ΔfH°gas	250.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.10	kJ/mol	Joback Calculated Property
ΔvapH°	113.61	kJ/mol	Relay (1.0) Calculated Property
IE	7.41	eV	Relay (1.0) Calculated Property
log10WS	[-7.01; -7.01]
log10WS	-7.01		Aq. Solubility Prediction
log10WS	-7.01		Estimated Solubility
logPoct/wat	5.763		Crippen Calculated Property
McVol	210.520	ml/mol	McGowan Calculated Property
Pc	2200.01	kPa	Joback Calculated Property
Tboil	723.63	K	Relay (1.0) Calculated Property
Tc	1013.71	K	Relay (1.0) Calculated Property
Tfus	402.45	K	Aq. Solubility Prediction
Vc	0.792	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[259.71; 648.11]	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			-8.63300e+01
Coefficient B			1.57584e+00
Coefficient C			-1.23740e-03
Coefficient D			3.96000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	259.71	J/mol×K	273.00	Calculated Property
Cp,gas	333.83	J/mol×K	353.78	Calculated Property
Cp,gas	397.29	J/mol×K	434.56	Calculated Property
Cp,gas	451.33	J/mol×K	515.33	Calculated Property
Cp,gas	497.22	J/mol×K	596.11	Calculated Property
Cp,gas	536.20	J/mol×K	676.89	Calculated Property
Cp,gas	569.53	J/mol×K	757.67	Calculated Property
Cp,gas	598.45	J/mol×K	838.44	Calculated Property
Cp,gas	624.23	J/mol×K	919.22	Calculated Property
Cp,gas	648.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024509; 0.0007272]	Pa×s	[402.45; 709.75]	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			-8.81746e+00
Coefficient B			1.12934e+03
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.			402.45
Temperature range, max.			709.75
η	0.0024509	Pa×s	402.45	Calculated Property
η	0.0019680	Pa×s	436.59	Calculated Property
η	0.0016313	Pa×s	470.74	Calculated Property
η	0.0013870	Pa×s	504.88	Calculated Property
η	0.0012037	Pa×s	539.03	Calculated Property
η	0.0010625	Pa×s	573.17	Calculated Property
η	0.0009511	Pa×s	607.31	Calculated Property
η	0.0008615	Pa×s	641.46	Calculated Property
η	0.0007881	Pa×s	675.60	Calculated Property
η	0.0007272	Pa×s	709.75	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[563.92; 800.14]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41448e+01
Coefficient B			-5.75546e+03
Coefficient C			-1.48580e+02
Temperature range, min.			563.92
Temperature range, max.			800.14
Pvap	1.33	kPa	563.92	Calculated Property
Pvap	3.04	kPa	590.17	Calculated Property
Pvap	6.31	kPa	616.41	Calculated Property
Pvap	12.13	kPa	642.66	Calculated Property
Pvap	21.84	kPa	668.91	Calculated Property
Pvap	37.14	kPa	695.15	Calculated Property
Pvap	60.17	kPa	721.40	Calculated Property
Pvap	93.45	kPa	747.65	Calculated Property
Pvap	139.87	kPa	773.89	Calculated Property
Pvap	202.64	kPa	800.14	Calculated Property

Similar Compounds

Find more compounds similar to 5,6-Dimethylchrysene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• The Yaws Handbook of Vapor Pressure

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