Chemical Properties of Chrysene (CAS 218-01-9)

InChI

InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H

InChI Key

WDECIBYCCFPHNR-UHFFFAOYSA-N

Formula

C18H12

SMILES

c1ccc2c(c1)ccc1c3ccccc3ccc21

Molecular Weight¹

228.29

CAS

218-01-9

Other Names

• 1,2,5,6-Dibenzonaphthalene
• 1,2-Benzophenanthrene
• 1,2-Benzphenanthrene
• Benz(a)phenanthrene
• Benzo[a]phenanthrene
• Crysene
• Rcra waste number U050

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase 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 standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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_sub : Sublimation pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5141		Relay (1.0) Calculated Property
PAff	[828.90; 840.90]	kJ/mol
PAff	840.90	kJ/mol	NIST
PAff	828.90	kJ/mol	NIST
BasG	[804.60; 810.10]	kJ/mol
BasG	810.10	kJ/mol	NIST
BasG	804.60	kJ/mol	NIST
ΔcH°solid	-8943.40 ± 2.10	kJ/mol	NIST
EA	[0.32; 0.40]	eV
EA	0.32 ± 0.01	eV	NIST
EA	0.40 ± 0.01	eV	NIST
EA	0.33	eV	NIST
ΔfG°	513.78	kJ/mol	Joback Calculated Property
ΔfH°gas	268.70 ± 4.70	kJ/mol	NIST
ΔfH°solid	145.30 ± 2.20	kJ/mol	NIST
ΔfusH°	26.70	kJ/mol	Joback Calculated Property
ΔsubH°	[123.40; 131.00]	kJ/mol
ΔsubH°	123.40 ± 4.20	kJ/mol	NIST
ΔsubH°	131.00 ± 4.00	kJ/mol	NIST
ΔsubH°	131.00 ± 4.00	kJ/mol	NIST
ΔvapH°	[97.00; 106.20]	kJ/mol
ΔvapH°	106.20	kJ/mol	NIST
ΔvapH°	97.00 ± 1.40	kJ/mol	NIST
IE	[7.59; 8.00]	eV
IE	7.60 ± 0.01	eV	NIST
IE	7.60 ± 0.03	eV	NIST
IE	Outlier 8.00 ± 0.20	eV	NIST
IE	7.59 ± 0.05	eV	NIST
IE	7.60 ± 0.01	eV	NIST
IE	Outlier 8.00 ± 0.30	eV	NIST
IE	7.82	eV	NIST
IE	7.83	eV	NIST
IE	7.68	eV	NIST
IE	7.75	eV	NIST
IE	7.80	eV	NIST
IE	7.78	eV	NIST
IE	7.72	eV	NIST
IE	7.59 ± 0.02	eV	NIST
IE	7.59	eV	NIST
IE	7.61	eV	NIST
log10WS	[-8.06; -8.06]
log10WS	-8.06		Aq. Solubility Prediction
log10WS	-8.06		Estimated Solubility
logPoct/wat	5.146		Crippen Calculated Property
McVol	182.340	ml/mol	McGowan Calculated Property
Pc	2511.00	kPa	KDB
Inp	[2397.00; 2494.90]
Inp	2406.00		NIST
Inp	2429.00		NIST
Inp	2438.00		NIST
Inp	2439.00		NIST
Inp	2447.00		NIST
Inp	2480.00		NIST
Inp	2486.00		NIST
Inp	2488.00		NIST
Inp	2491.00		NIST
Inp	2461.90		NIST
Inp	2408.00		NIST
Inp	2456.00		NIST
Inp	2489.00		NIST
Inp	2490.00		NIST
Inp	2472.30		NIST
Inp	2471.80		NIST
Inp	2434.20		NIST
Inp	2472.30		NIST
Inp	2494.90		NIST
Inp	2474.40		NIST
Inp	2442.66		NIST
Inp	2442.50		NIST
Inp	2434.20		NIST
Inp	2472.30		NIST
Inp	2494.90		NIST
Inp	2412.30		NIST
Inp	2471.80		NIST
Inp	2463.10		NIST
Inp	2432.20		NIST
Inp	2465.00		NIST
Inp	2454.00		NIST
Inp	2400.00		NIST
Inp	2400.00		NIST
Inp	2400.00		NIST
Inp	2400.00		NIST
Inp	2400.00		NIST
Inp	2413.00		NIST
Inp	2413.00		NIST
Inp	2413.00		NIST
Inp	2413.00		NIST
Inp	2422.00		NIST
Inp	2422.00		NIST
Inp	2424.00		NIST
Inp	2431.00		NIST
Inp	2434.00		NIST
Inp	2437.00		NIST
Inp	2397.00		NIST
Inp	2409.82		NIST
Inp	2471.68		NIST
Inp	2486.00		NIST
Inp	2443.00		NIST
Inp	2441.00		NIST
Inp	2401.00		NIST
Inp	2450.00		NIST
Inp	2451.00		NIST
Inp	2457.00		NIST
Inp	2458.00		NIST
Inp	2462.00		NIST
Inp	2463.00		NIST
Inp	2491.00		NIST
Inp	2492.00		NIST
Inp	2428.00		NIST
Inp	2453.00		NIST
Inp	2456.00		NIST
Inp	2411.00		NIST
Inp	2465.00		NIST
Inp	2472.30		NIST
Inp	2474.40		NIST
Inp	2494.90		NIST
Inp	2465.00		NIST
Inp	2400.00		NIST
Inp	2413.00		NIST
Inp	2434.00		NIST
Inp	2406.00		NIST
Inp	2480.00		NIST
Inp	2408.00		NIST
Inp	2411.00		NIST
Tboil	[721.15; 721.20]	K
Tboil	721.15	K	KDB
Tboil	721.20	K	NIST
Tc	984.20	K	KDB
Tfus	[527.35; 531.40]	K
Tfus	529.18	K	Aq. Solubility Prediction
Tfus	528.90	K	KDB
Tfus	Outlier 531.40 ± 0.20	K	NIST
Tfus	529.00 ± 2.00	K	NIST
Tfus	527.35 ± 1.00	K	NIST
Tfus	529.20 ± 1.00	K	NIST
Tfus	527.90 ± 0.50	K	NIST
Vc	0.700	m3/kmol	KDB
Zc	0.2147950		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[468.00; 543.24]	J/mol×K	[704.82; 968.39]
Cp,gas	468.00	J/mol×K	704.82	Joback Calculated Property
Cp,gas	482.86	J/mol×K	748.75	Joback Calculated Property
Cp,gas	496.51	J/mol×K	792.68	Joback Calculated Property
Cp,gas	509.15	J/mol×K	836.61	Joback Calculated Property
Cp,gas	521.02	J/mol×K	880.54	Joback Calculated Property
Cp,gas	532.31	J/mol×K	924.47	Joback Calculated Property
Cp,gas	543.24	J/mol×K	968.39	Joback Calculated Property
η	[0.0007153; 0.0017235]	Pa×s	[442.18; 704.82]
η	0.0017235	Pa×s	442.18	Joback Calculated Property
η	0.0013935	Pa×s	485.95	Joback Calculated Property
η	0.0011669	Pa×s	529.73	Joback Calculated Property
η	0.0010040	Pa×s	573.50	Joback Calculated Property
η	0.0008825	Pa×s	617.27	Joback Calculated Property
η	0.0007890	Pa×s	661.05	Joback Calculated Property
η	0.0007153	Pa×s	704.82	Joback Calculated Property
ΔfusH	[3.22; 26.15]	kJ/mol	[512.20; 531.40]
ΔfusH	3.22	kJ/mol	512.20	NIST
ΔfusH	23.60	kJ/mol	527.00	NIST
ΔfusH	26.15	kJ/mol	531.40	NIST
ΔfusH	26.15	kJ/mol	531.40	NIST
ΔsubH	[118.00; 121.40]	kJ/mol	[293.00; 400.00]
ΔsubH	118.00	kJ/mol	293.00	NIST
ΔsubH	119.00	kJ/mol	353.00	NIST
ΔsubH	118.80	kJ/mol	383.00	NIST
ΔsubH	121.40	kJ/mol	385.50	NIST
ΔsubH	118.00 ± 4.00	kJ/mol	400.00	NIST
ΔvapH	[89.60; 106.18]	kJ/mol	[298.00; 398.00]
ΔvapH	106.18	kJ/mol	298.00	Enthalpies of Vaporization and Vapor Pressures of Some Deuterated Hydrocarbons. Liquid-Vapor Pressure Isotope Effects
ΔvapH	89.60	kJ/mol	398.00	NIST
Psub	[1.74e-05; 3.79e-04]	kPa	[372.40; 408.60]
Psub	1.74e-05	kPa	372.40	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	3.72e-05	kPa	380.70	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	5.37e-05	kPa	385.20	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	7.61e-05	kPa	389.20	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	7.50e-05	kPa	389.40	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	1.03e-04	kPa	393.60	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	1.36e-04	kPa	394.20	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	1.48e-04	kPa	396.10	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	1.68e-04	kPa	398.10	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	1.58e-04	kPa	398.20	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	2.02e-04	kPa	400.00	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	2.12e-04	kPa	400.40	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	2.63e-04	kPa	402.80	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	2.54e-04	kPa	403.00	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	2.77e-04	kPa	404.80	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	2.92e-04	kPa	404.90	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	3.06e-04	kPa	405.10	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	3.36e-04	kPa	406.80	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	3.79e-04	kPa	408.60	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
ρl	1278.44	kg/m3	293.10	KDB
ΔfusS	[6.29; 49.21]	J/mol×K	[512.20; 531.40]
ΔfusS	6.29	J/mol×K	512.20	NIST
ΔfusS	49.21	J/mol×K	531.40	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.32; 201.39]	kPa	[538.15; 766.15]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.44202e+01
Coefficient B			-5.84669e+03
Coefficient C			-1.24711e+02
Temperature range, min.			538.15
Temperature range, max.			766.15
Pvap	1.32	kPa	538.15	Calculated Property
Pvap	2.99	kPa	563.48	Calculated Property
Pvap	6.19	kPa	588.82	Calculated Property
Pvap	11.88	kPa	614.15	Calculated Property
Pvap	21.38	kPa	639.48	Calculated Property
Pvap	36.42	kPa	664.82	Calculated Property
Pvap	59.15	kPa	690.15	Calculated Property
Pvap	92.16	kPa	715.48	Calculated Property
Pvap	138.44	kPa	740.82	Calculated Property
Pvap	201.39	kPa	766.15	Calculated Property
Pvap	[1.03; 2366.14]	kPa	[531.15; 979.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.25778e+02
Coefficient B			-1.72689e+04
Coefficient C			-1.49941e+01
Coefficient D			3.01277e-06
Temperature range, min.			531.15
Temperature range, max.			979.00
Pvap	1.03	kPa	531.15	Calculated Property
Pvap	5.14	kPa	580.91	Calculated Property
Pvap	18.75	kPa	630.67	Calculated Property
Pvap	54.12	kPa	680.43	Calculated Property
Pvap	130.84	kPa	730.19	Calculated Property
Pvap	276.09	kPa	779.96	Calculated Property
Pvap	524.57	kPa	829.72	Calculated Property
Pvap	918.84	kPa	879.48	Calculated Property
Pvap	1510.99	kPa	929.24	Calculated Property
Pvap	2366.14	kPa	979.00	Calculated Property

Similar Compounds

Find more compounds similar to Chrysene.

Mixtures

• Carbon dioxide + Chrysene
• Chrysene + Water

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Measuring the Solubility of Anthracene and Chrysene in Supercritical Fluid Carbon Dioxide Using Static Solubility Apparatus Directly Interfaced Online to Supercritical Fluid Chromatography
• Determination of Henry's Law Constant Using Diffusion in Air and Water Boundary Layers
• Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
• Enthalpies of Vaporization and Vapor Pressures of Some Deuterated Hydrocarbons. Liquid-Vapor Pressure Isotope Effects
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.