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

Other Names

• Tricyclo[3.3.2.0(2,8)]deca-3,6,9-triene

• 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).
• C_sat : Molar heat capacity at saturation pressure (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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-5626.50 ± 3.00	kJ/mol	NIST
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
IE	[8.05; 8.13]	eV
IE	8.13	eV	NIST
IE	8.05	eV	NIST
logPoct/wat	2.161		Crippen Calculated Property
McVol	106.280	ml/mol	McGowan 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
Ttriple	366.50 ± 0.10	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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

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
Csat	[253.00; 279.00]	J/mol×K	[380.00; 450.00]
Csat	253.00	J/mol×K	380.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	257.00	J/mol×K	390.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	261.00	J/mol×K	400.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	264.00	J/mol×K	410.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	268.00	J/mol×K	420.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	272.00	J/mol×K	430.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	275.00	J/mol×K	440.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	279.00	J/mol×K	450.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
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

• 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
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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