Chemical Properties of Bullvalene (CAS 1005-51-2)

InChI

InChI=1S/C10H10/c1-4-8-9-5-2-7(1)3-6-10(8)9/h1-10H

InChI Key

UKFBVTJTKMSPMI-UHFFFAOYSA-N

Formula

C10H10

SMILES

C1=CC2C3C=CC1C=CC23

Molecular Weight¹

130.19

CAS

1005-51-2

• 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_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).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_gas : Molar entropy at standard conditions (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	-5626.50 ± 3.00	kJ/mol	NIST
ΔfG°	285.64	kJ/mol	Joback Calculated Property
ΔfH°gas	334.10 ± 3.30	kJ/mol	NIST
ΔfH°solid	262.30 ± 3.30	kJ/mol	NIST
ΔfusH°	18.70	kJ/mol	Joback Calculated Property
ΔsubH°	[71.80; 71.83]	kJ/mol
ΔsubH°	71.83	kJ/mol	NIST
ΔsubH°	71.80	kJ/mol	NIST
ΔsubH°	71.80	kJ/mol	NIST
ΔvapH°	38.33	kJ/mol	Joback Calculated Property
IE	[8.05; 8.13]	eV
IE	8.13	eV	NIST
IE	8.05	eV	NIST
log10WS	-2.29		Crippen Calculated Property
logPoct/wat	2.161		Crippen Calculated Property
McVol	106.280	ml/mol	McGowan Calculated Property
Pc	3509.58	kPa	Joback Calculated Property
S°gas	[336.60; 337.10]	J/mol×K
S°gas	337.10 ± 2.40	J/mol×K	NIST
S°gas	336.60 ± 1.00	J/mol×K	NIST
S°solid,1 bar	174.66	J/mol×K	NIST
Tboil	445.50	K	Joback Calculated Property
Tc	665.95	K	Joback Calculated Property
Tfus	250.80	K	Joback Calculated Property
Ttriple	366.50 ± 0.10	K	NIST
Vc	0.415	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[228.17; 312.75]	J/mol×K	[445.50; 665.95]
Cp,gas	228.17	J/mol×K	445.50	Joback Calculated Property
Cp,gas	245.42	J/mol×K	482.24	Joback Calculated Property
Cp,gas	261.26	J/mol×K	518.98	Joback Calculated Property
Cp,gas	275.81	J/mol×K	555.73	Joback Calculated Property
Cp,gas	289.17	J/mol×K	592.47	Joback Calculated Property
Cp,gas	301.45	J/mol×K	629.21	Joback Calculated Property
Cp,gas	312.75	J/mol×K	665.95	Joback Calculated Property
Cp,solid	190.38	J/mol×K	298.15	NIST
η	[0.0003350; 0.0009818]	Pa×s	[250.80; 445.50]
η	0.0003350	Pa×s	250.80	Joback Calculated Property
η	0.0004440	Pa×s	283.25	Joback Calculated Property
η	0.0005555	Pa×s	315.70	Joback Calculated Property
η	0.0006665	Pa×s	348.15	Joback Calculated Property
η	0.0007752	Pa×s	380.60	Joback Calculated Property
η	0.0008805	Pa×s	413.05	Joback Calculated Property
η	0.0009818	Pa×s	445.50	Joback Calculated Property
ΔfusH	[15.25; 15.25]	kJ/mol	[366.50; 366.50]
ΔfusH	15.25	kJ/mol	366.50	NIST
ΔfusH	15.25	kJ/mol	366.50	NIST
ΔfusH	15.25	kJ/mol	366.50	NIST
ΔfusS	41.61	J/mol×K	366.50	NIST

Similar Compounds

Find more compounds similar to Bullvalene.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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