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

• 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).
• 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
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	kJ/mol	NIST
ΔvapH°	58.22	kJ/mol	Joback Calculated Property
log10WS	-5.96		Aq. Sol...
logPoct/wat	3.817		Crippen Calculated Property
McVol	171.360	ml/mol	McGowan Calculated Property
Pc	2735.42	kPa	Joback Calculated Property
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	653.88	K	Joback Calculated Property
Tc	902.59	K	Joback Calculated Property
Tfus	423.64	K	Joback Calculated Property
Ttriple	407.63 ± 0.01	K	NIST
Vc	0.661	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[455.14; 541.40]	J/mol×K	[653.88; 902.59]
Cp,gas	455.14	J/mol×K	653.88	Joback Calculated Property
Cp,gas	472.13	J/mol×K	695.33	Joback Calculated Property
Cp,gas	487.82	J/mol×K	736.78	Joback Calculated Property
Cp,gas	502.41	J/mol×K	778.23	Joback Calculated Property
Cp,gas	516.07	J/mol×K	819.68	Joback Calculated Property
Cp,gas	529.01	J/mol×K	861.14	Joback Calculated Property
Cp,gas	541.40	J/mol×K	902.59	Joback Calculated Property
Cp,solid	255.54	J/mol×K	298.15	NIST
η	[0.0011757; 0.0023079]	Pa×s	[423.64; 653.88]
η	0.0023079	Pa×s	423.64	Joback Calculated Property
η	0.0019684	Pa×s	462.01	Joback Calculated Property
η	0.0017204	Pa×s	500.39	Joback Calculated Property
η	0.0015327	Pa×s	538.76	Joback Calculated Property
η	0.0013866	Pa×s	577.13	Joback Calculated Property
η	0.0012702	Pa×s	615.51	Joback Calculated Property
η	0.0011757	Pa×s	653.88	Joback Calculated Property
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
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	69.40	kJ/mol	480.00	NIST
ΔvapH	66.80	kJ/mol	520.00	NIST
ΔvapH	64.20	kJ/mol	560.00	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

Similar Compounds

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

Sources

• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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