Chemical Properties of Pyracyclene (CAS 187-78-0)

InChI

InChI=1S/C14H8/c1-2-10-7-8-12-4-3-11-6-5-9(1)13(10)14(11)12/h1-8H

InChI Key

SFPDOMBOFWSXDM-UHFFFAOYSA-N

Formula

C14H8

SMILES

C1=Cc2ccc3c4c(ccc1c24)C=C3

Molecular Weight¹

176.21

CAS

187-78-0

• 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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).
• 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).
• T_boil : Normal Boiling Point 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	408.60	kJ/mol	NIST
ΔfH°solid	325.40 ± 3.60	kJ/mol	NIST
ΔfusH°	22.29	kJ/mol	Joback Calculated Property
ΔsubH°	[83.20; 83.20]	kJ/mol
ΔsubH°	83.20	kJ/mol	NIST
ΔsubH°	83.20	kJ/mol	NIST
ΔvapH°	74.82	kJ/mol	Relay (1.0) Calculated Property
IE	7.58	eV	Relay (1.0) Calculated Property
log10WS	-5.22		Relay (1.0) Calculated Property
logPoct/wat	3.807		Crippen Calculated Property
McVol	134.580	ml/mol	McGowan Calculated Property
Tboil	602.54	K	Relay (1.0) Calculated Property
Tfus	447.62	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[159.84; 400.13]	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			-1.04550e+02
Coefficient B			1.27520e+00
Coefficient C			-1.25612e-03
Coefficient D			4.85600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	159.84	J/mol×K	273.00	Calculated Property
Cp,gas	210.87	J/mol×K	353.78	Calculated Property
Cp,gas	252.24	J/mol×K	434.56	Calculated Property
Cp,gas	285.47	J/mol×K	515.33	Calculated Property
Cp,gas	312.11	J/mol×K	596.11	Calculated Property
Cp,gas	333.69	J/mol×K	676.89	Calculated Property
Cp,gas	351.75	J/mol×K	757.67	Calculated Property
Cp,gas	367.82	J/mol×K	838.44	Calculated Property
Cp,gas	383.43	J/mol×K	919.22	Calculated Property
Cp,gas	400.13	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021076; 0.0020998]	Pa×s	[409.66; 592.03]	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			-6.17428e+00
Coefficient B			4.94000e+00
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			409.66
Temperature range, max.			592.03
η	0.0021076	Pa×s	409.66	Calculated Property
η	0.0021064	Pa×s	429.92	Calculated Property
η	0.0021053	Pa×s	450.19	Calculated Property
η	0.0021043	Pa×s	470.45	Calculated Property
η	0.0021034	Pa×s	490.71	Calculated Property
η	0.0021025	Pa×s	510.98	Calculated Property
η	0.0021018	Pa×s	531.24	Calculated Property
η	0.0021010	Pa×s	551.50	Calculated Property
η	0.0021004	Pa×s	571.77	Calculated Property
η	0.0020998	Pa×s	592.03	Calculated Property

Similar Compounds

Find more compounds similar to Pyracyclene.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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