Chemical Properties of Chrysene, octadecahydro- (CAS 2090-14-4)

InChI

InChI=1S/C18H30/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h13-18H,1-12H2

InChI Key

ZEMKTMFBYLHVNN-UHFFFAOYSA-N

Formula

C18H30

SMILES

C1CCC2C(C1)CCC1C3CCCCC3CCC21

Molecular Weight¹

246.43

CAS

2090-14-4

Other Names

• Chrysitane
• D-Homo-18-norestrane
• Octadecahydrochrysene
• Perhydrochrysene
• Perhydrochrysene, # 1
• Perhydrochrysene, # 2
• Perhydrochrysene, # 3
• Perhydrochrysene, # 4
• Perhydrochrysene, # 5
• Perhydrochrysene, # 6
• Perhydrochrysene, # 7

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-232.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.46	kJ/mol	Joback Calculated Property
ΔvapH°	79.70	kJ/mol	Relay (1.0) Calculated Property
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	-7.19		Relay (1.0) Calculated Property
logPoct/wat	5.419		Crippen Calculated Property
McVol	221.040	ml/mol	McGowan Calculated Property
Pc	1823.17	kPa	Joback Calculated Property
Inp	[1963.00; 1991.00]
Inp	1963.00		NIST
Inp	1972.00		NIST
Inp	1985.00		NIST
Inp	1991.00		NIST
Tboil	613.91	K	Relay (1.0) Calculated Property
Tc	851.01	K	Relay (1.0) Calculated Property
Tfus	388.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Volume, 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[268.74; 890.91]	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			-2.33290e+02
Coefficient B			2.20680e+00
Coefficient C			-1.44700e-03
Coefficient D			3.64400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	268.74	J/mol×K	273.00	Calculated Property
Cp,gas	382.46	J/mol×K	353.78	Calculated Property
Cp,gas	482.34	J/mol×K	434.56	Calculated Property
Cp,gas	569.54	J/mol×K	515.33	Calculated Property
Cp,gas	645.21	J/mol×K	596.11	Calculated Property
Cp,gas	710.50	J/mol×K	676.89	Calculated Property
Cp,gas	766.56	J/mol×K	757.67	Calculated Property
Cp,gas	814.55	J/mol×K	838.44	Calculated Property
Cp,gas	855.61	J/mol×K	919.22	Calculated Property
Cp,gas	890.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0027603; 0.0013574]	Pa×s	[388.15; 625.11]	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			-7.76489e+00
Coefficient B			7.26800e+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.			388.15
Temperature range, max.			625.11
η	0.0027603	Pa×s	388.15	Calculated Property
η	0.0024507	Pa×s	414.48	Calculated Property
η	0.0022070	Pa×s	440.81	Calculated Property
η	0.0020112	Pa×s	467.14	Calculated Property
η	0.0018510	Pa×s	493.47	Calculated Property
η	0.0017179	Pa×s	519.79	Calculated Property
η	0.0016059	Pa×s	546.12	Calculated Property
η	0.0015106	Pa×s	572.45	Calculated Property
η	0.0014286	Pa×s	598.78	Calculated Property
η	0.0013574	Pa×s	625.11	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[9.78e-07; 3.66e-03]	kPa	[273.00; 353.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			2.24733e+01
Coefficient B			-9.91488e+03
Coefficient C			5.30000e-02
Reference			Morecroft, 1964
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			273.00
Temperature range, max.			353.00
Pvap	9.78e-07	kPa	273.00	Calculated Property
Pvap	3.07e-06	kPa	281.89	Calculated Property
Pvap	9.00e-06	kPa	290.78	Calculated Property
Pvap	2.47e-05	kPa	299.67	Calculated Property
Pvap	6.41e-05	kPa	308.56	Calculated Property
Pvap	1.58e-04	kPa	317.44	Calculated Property
Pvap	3.69e-04	kPa	326.33	Calculated Property
Pvap	8.26e-04	kPa	335.22	Calculated Property
Pvap	1.77e-03	kPa	344.11	Calculated Property
Pvap	3.66e-03	kPa	353.00	Calculated Property

Similar Compounds

Find more compounds similar to Chrysene, octadecahydro-.

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
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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