Chemical Properties of Pyrene, 1,2,3,6,7,8-hexahydro- (CAS 1732-13-4)

InChI

InChI=1S/C16H16/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h7-10H,1-6H2

InChI Key

MBAIEZXRGAOPKH-UHFFFAOYSA-N

Formula

C16H16

SMILES

c1cc2c3c(ccc4c3c1CCC4)CCC2

Molecular Weight¹

208.30

CAS

1732-13-4

Other Names

• 1,2,3,6,7,8-Hexahydropyrene

• 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.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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	0.4666		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔcH°solid	-8538.80 ± 1.70	kJ/mol	NIST
ΔfG°	401.30	kJ/mol	Joback Calculated Property
ΔfH°gas	40.70 ± 1.80	kJ/mol	NIST
ΔfH°solid	-44.10 ± 1.90	kJ/mol	NIST
ΔfusH°	20.83	kJ/mol	Joback Calculated Property
ΔsubH°	[84.80; 84.80]	kJ/mol
ΔsubH°	84.80	kJ/mol	NIST
ΔsubH°	84.80	kJ/mol	NIST
ΔvapH°	84.83	kJ/mol	Relay (1.0) Calculated Property
IE	7.70	eV	Relay (1.0) Calculated Property
log10WS	-5.96		Aq. Solubility Prediction
logPoct/wat	3.817		Crippen Calculated Property
McVol	171.360	ml/mol	McGowan Calculated Property
Pc	3610.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp	[339.22; 2031.10]
Inp	2019.00		NIST
Inp	2019.00		NIST
Inp	2031.10		NIST
Inp	342.30		NIST
Inp	339.22		NIST
Inp	339.38		NIST
S°solid,1 bar	236.26	J/mol×K	NIST
Tboil	631.73	K	Relay (1.0) Calculated Property
Tc	920.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	406.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Ttriple	[407.63; 407.63]	K
Ttriple	407.63 ± 0.01	K	NIST
Ttriple	407.63 ± 0.01	K	NIST
Vc	0.667	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	255.54	J/mol×K	298.15	NIST
ΔfusH	[5.02; 18.09]	kJ/mol	[377.00; 407.70]
ΔfusH	5.02	kJ/mol	377.00	NIST
ΔfusH	18.09	kJ/mol	407.70	NIST
ΔfusH	18.09	kJ/mol	407.70	NIST
ΔfusH	18.09	kJ/mol	407.70	NIST
ΔsubH	[92.30; 92.30]	kJ/mol	[397.50; 397.50]
ΔsubH	92.30	kJ/mol	397.50	NIST
ΔsubH	92.30	kJ/mol	397.50	NIST
ΔvapH	[61.50; 72.00]	kJ/mol	[440.00; 600.00]
ΔvapH	72.00	kJ/mol	440.00	NIST
ΔvapH	72.00	kJ/mol	440.00	NIST
ΔvapH	69.40	kJ/mol	480.00	NIST
ΔvapH	69.40	kJ/mol	480.00	NIST
ΔvapH	66.80	kJ/mol	520.00	NIST
ΔvapH	66.80	kJ/mol	520.00	NIST
ΔvapH	64.20	kJ/mol	560.00	NIST
ΔvapH	64.20	kJ/mol	560.00	NIST
ΔvapH	61.50	kJ/mol	600.00	NIST
ΔvapH	61.50	kJ/mol	600.00	NIST
ΔfusS	[13.32; 44.37]	J/mol×K	[377.00; 407.70]
ΔfusS	13.32	J/mol×K	377.00	NIST
ΔfusS	44.37	J/mol×K	407.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[205.43; 569.47]	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			-1.32170e+02
Coefficient B			1.55800e+00
Coefficient C			-1.29756e-03
Coefficient D			4.41200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	205.43	J/mol×K	273.00	Calculated Property
Cp,gas	276.15	J/mol×K	353.78	Calculated Property
Cp,gas	336.04	J/mol×K	434.56	Calculated Property
Cp,gas	386.51	J/mol×K	515.33	Calculated Property
Cp,gas	428.94	J/mol×K	596.11	Calculated Property
Cp,gas	464.74	J/mol×K	676.89	Calculated Property
Cp,gas	495.30	J/mol×K	757.67	Calculated Property
Cp,gas	522.01	J/mol×K	838.44	Calculated Property
Cp,gas	546.27	J/mol×K	919.22	Calculated Property
Cp,gas	569.47	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0025064; 0.0011983]	Pa×s	[406.15; 644.00]	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			-7.98700e+00
Coefficient B			8.11520e+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.			406.15
Temperature range, max.			644.00
η	0.0025064	Pa×s	406.15	Calculated Property
η	0.0022183	Pa×s	432.58	Calculated Property
η	0.0019912	Pa×s	459.01	Calculated Property
η	0.0018085	Pa×s	485.43	Calculated Property
η	0.0016589	Pa×s	511.86	Calculated Property
η	0.0015347	Pa×s	538.29	Calculated Property
η	0.0014302	Pa×s	564.72	Calculated Property
η	0.0013412	Pa×s	591.14	Calculated Property
η	0.0012647	Pa×s	617.57	Calculated Property
η	0.0011983	Pa×s	644.00	Calculated Property

Similar Compounds

Find more compounds similar to Pyrene, 1,2,3,6,7,8-hexahydro-.

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).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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