Chemical Properties of Pyrene, 4,5,9,10-tetrahydro- (CAS 781-17-9)

InChI

InChI=1S/C16H14/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-6H,7-10H2

InChI Key

XDFUNRTWHPWCKO-UHFFFAOYSA-N

Formula

C16H14

SMILES

c1cc2c3c(c1)CCc1cccc(c1-3)CC2

Molecular Weight¹

206.28

CAS

781-17-9

Other Names

• 4,5,9,10-Tetrahydropyrene

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_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).
• I_np : Non-polar retention indices.
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5405		Relay (1.0) Calculated Property
ΔcH°solid	-8322.20 ± 1.20	kJ/mol	NIST
ΔfG°	431.26	kJ/mol	Joback Calculated Property
ΔfH°gas	90.20 ± 1.40	kJ/mol	NIST
ΔfH°solid	25.20 ± 1.50	kJ/mol	NIST
ΔfusH°	22.05	kJ/mol	Joback Calculated Property
ΔsubH°	[65.00; 65.00]	kJ/mol
ΔsubH°	65.00	kJ/mol	NIST
ΔsubH°	65.00	kJ/mol	NIST
ΔvapH°	86.84	kJ/mol	Relay (1.0) Calculated Property
IE	7.69	eV	Relay (1.0) Calculated Property
log10WS	-6.18		Relay (1.0) Calculated Property
logPoct/wat	3.551		Crippen Calculated Property
McVol	167.060	ml/mol	McGowan Calculated Property
Pc	2841.41	kPa	Joback Calculated Property
Inp	[325.70; 329.69]
Inp	325.70		NIST
Inp	325.70		NIST
Inp	328.26		NIST
Inp	329.69		NIST
Inp	329.11		NIST
Inp	328.95		NIST
Inp	329.69		NIST
S°solid,1 bar	247.77	J/mol×K	NIST
Tboil	628.30	K	Relay (1.0) Calculated Property
Tc	892.58	K	Relay (1.0) Calculated Property
Tfus	424.57	K	Relay (1.0) Calculated Property
Ttriple	[412.72; 412.72]	K
Ttriple	412.72 ± 0.01	K	NIST
Ttriple	412.72 ± 0.01	K	NIST
Vc	0.667	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	257.12	J/mol×K	298.15	NIST
ΔfusH	[17.09; 17.09]	kJ/mol	[412.80; 412.80]
ΔfusH	17.09	kJ/mol	412.80	NIST
ΔfusH	17.09	kJ/mol	412.80	NIST
ΔsubH	[90.40; 90.40]	kJ/mol	[397.50; 397.50]
ΔsubH	90.40	kJ/mol	397.50	NIST
ΔsubH	90.40	kJ/mol	397.50	NIST
ΔvapH	[56.40; 70.90]	kJ/mol	[440.00; 640.00]
ΔvapH	70.90	kJ/mol	440.00	NIST
ΔvapH	70.90	kJ/mol	440.00	NIST
ΔvapH	68.10	kJ/mol	480.00	NIST
ΔvapH	68.10	kJ/mol	480.00	NIST
ΔvapH	65.30	kJ/mol	520.00	NIST
ΔvapH	65.30	kJ/mol	520.00	NIST
ΔvapH	62.50	kJ/mol	560.00	NIST
ΔvapH	62.50	kJ/mol	560.00	NIST
ΔvapH	59.50	kJ/mol	600.00	NIST
ΔvapH	59.50	kJ/mol	600.00	NIST
ΔvapH	56.40	kJ/mol	640.00	NIST
ΔvapH	56.40	kJ/mol	640.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[198.96; 538.17]	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			-1.24390e+02
Coefficient B			1.50200e+00
Coefficient C			-1.28484e-03
Coefficient D			4.45400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	198.96	J/mol×K	273.00	Calculated Property
Cp,gas	265.90	J/mol×K	353.78	Calculated Property
Cp,gas	322.24	J/mol×K	434.56	Calculated Property
Cp,gas	369.38	J/mol×K	515.33	Calculated Property
Cp,gas	408.75	J/mol×K	596.11	Calculated Property
Cp,gas	441.75	J/mol×K	676.89	Calculated Property
Cp,gas	469.78	J/mol×K	757.67	Calculated Property
Cp,gas	494.25	J/mol×K	838.44	Calculated Property
Cp,gas	516.58	J/mol×K	919.22	Calculated Property
Cp,gas	538.17	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022024; 0.0012631]	Pa×s	[424.40; 633.12]	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			-7.80473e+00
Coefficient B			7.15760e+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.			424.40
Temperature range, max.			633.12
η	0.0022024	Pa×s	424.40	Calculated Property
η	0.0020181	Pa×s	447.59	Calculated Property
η	0.0018652	Pa×s	470.78	Calculated Property
η	0.0017368	Pa×s	493.97	Calculated Property
η	0.0016275	Pa×s	517.16	Calculated Property
η	0.0015336	Pa×s	540.35	Calculated Property
η	0.0014523	Pa×s	563.54	Calculated Property
η	0.0013812	Pa×s	586.73	Calculated Property
η	0.0013186	Pa×s	609.93	Calculated Property
η	0.0012631	Pa×s	633.12	Calculated Property

Similar Compounds

Find more compounds similar to Pyrene, 4,5,9,10-tetrahydro-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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