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,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
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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[125.24; 388.99]	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			-1.32770e+02
Coefficient B			1.20240e+00
Coefficient C			-1.04084e-03
Coefficient D			3.60200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	125.24	J/mol×K	273.00	Calculated Property
Cp,gas	178.29	J/mol×K	353.78	Calculated Property
Cp,gas	222.75	J/mol×K	434.56	Calculated Property
Cp,gas	259.75	J/mol×K	515.33	Calculated Property
Cp,gas	290.43	J/mol×K	596.11	Calculated Property
Cp,gas	315.94	J/mol×K	676.89	Calculated Property
Cp,gas	337.41	J/mol×K	757.67	Calculated Property
Cp,gas	355.98	J/mol×K	838.44	Calculated Property
Cp,gas	372.80	J/mol×K	919.22	Calculated Property
Cp,gas	388.99	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003350; 0.0010446]	Pa×s	[250.80; 466.38]	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			-5.54101e+00
Coefficient B			-6.17080e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			250.80
Temperature range, max.			466.38
η	0.0003350	Pa×s	250.80	Calculated Property
η	0.0004151	Pa×s	274.75	Calculated Property
η	0.0004970	Pa×s	298.71	Calculated Property
η	0.0005794	Pa×s	322.66	Calculated Property
η	0.0006613	Pa×s	346.61	Calculated Property
η	0.0007419	Pa×s	370.56	Calculated Property
η	0.0008209	Pa×s	394.52	Calculated Property
η	0.0008978	Pa×s	418.47	Calculated Property
η	0.0009724	Pa×s	442.42	Calculated Property
η	0.0010446	Pa×s	466.38	Calculated Property

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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