Chemical Properties of Pentalene, octahydro- (CAS 694-72-4)

InChI

InChI=1S/C8H14/c1-3-7-5-2-6-8(7)4-1/h7-8H,1-6H2

InChI Key

AEBWATHAIVJLTA-UHFFFAOYSA-N

Formula

C8H14

SMILES

C1CC2CCCC2C1

Molecular Weight¹

110.20

CAS

694-72-4

Other Names

• Bicyclo[3.3.0]octane
• Octahydropentalene

• 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).
• 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.
• 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	-76.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	8.55	kJ/mol	Joback Calculated Property
ΔvapH°	42.44	kJ/mol	Relay (1.0) Calculated Property
IE	9.22	eV	Relay (1.0) Calculated Property
log10WS	-4.57		Relay (1.0) Calculated Property
logPoct/wat	2.587		Crippen Calculated Property
McVol	101.860	ml/mol	McGowan Calculated Property
Pc	3560.02	kPa	Joback Calculated Property
Inp	[870.00; 870.00]
Inp	870.00		NIST
Inp	870.00		NIST
Tboil	414.15	K	Relay (1.0) Calculated Property
Tc	639.15	K	Relay (1.0) Calculated Property
Tfus	205.38	K	Relay (1.0) Calculated Property

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[118.52; 395.09]	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			-1.15110e+02
Coefficient B			1.04640e+00
Coefficient C			-7.59000e-04
Coefficient D			2.22800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	118.52	J/mol×K	273.00	Calculated Property
Cp,gas	169.95	J/mol×K	353.78	Calculated Property
Cp,gas	214.56	J/mol×K	434.56	Calculated Property
Cp,gas	253.06	J/mol×K	515.33	Calculated Property
Cp,gas	286.15	J/mol×K	596.11	Calculated Property
Cp,gas	314.53	J/mol×K	676.89	Calculated Property
Cp,gas	338.91	J/mol×K	757.67	Calculated Property
Cp,gas	359.99	J/mol×K	838.44	Calculated Property
Cp,gas	378.48	J/mol×K	919.22	Calculated Property
Cp,gas	395.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013767; 0.0004441]	Pa×s	[208.76; 430.28]	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			-8.78570e+00
Coefficient B			4.58780e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			208.76
Temperature range, max.			430.28
η	0.0013767	Pa×s	208.76	Calculated Property
η	0.0010919	Pa×s	233.37	Calculated Property
η	0.0009052	Pa×s	257.99	Calculated Property
η	0.0007753	Pa×s	282.60	Calculated Property
η	0.0006807	Pa×s	307.21	Calculated Property
η	0.0006094	Pa×s	331.83	Calculated Property
η	0.0005539	Pa×s	356.44	Calculated Property
η	0.0005097	Pa×s	381.05	Calculated Property
η	0.0004738	Pa×s	405.67	Calculated Property
η	0.0004441	Pa×s	430.28	Calculated Property

Similar Compounds

Find more compounds similar to Pentalene, octahydro-.

Sources

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

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