Chemical Properties of Benzene-D6 (CAS 1076-43-3)

InChI

InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D

InChI Key

UHOVQNZJYSORNB-MZWXYZOWSA-N

Formula

C6D6

SMILES

c1ccccc1

Molecular Weight¹

84.15

CAS

1076-43-3

Other Names

• (2H6)benzene
• D6-Benzene
• hexadeuteriobenzene
• hexadeuterobenzene
• perdeuteriobenzene
• perdeuterobenzene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ : Liquid thermal conductivity (W/m×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
ω	0.2358		Relay (1.0) Calculated Property
ΔfG°	121.68	kJ/mol	Joback Calculated Property
ΔfH°gas	100.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	5.73	kJ/mol	Joback Calculated Property
ΔvapH°	34.20	kJ/mol	NIST
IE	[9.25; 9.25]	eV
IE	9.25 ± 0.01	eV	NIST
IE	9.25	eV	NIST
IE	9.25 ± 0.00	eV	NIST
IE	9.25 ± 0.01	eV	NIST
log10WS	-2.12		Relay (1.0) Calculated Property
logPoct/wat	1.687		Crippen Calculated Property
McVol	71.640	ml/mol	McGowan Calculated Property
Pc	4769.39	kPa	Joback Calculated Property
Tboil	345.43 ± 0.10	K	NIST
Tc	571.26	K	Relay (1.0) Calculated Property
Tfus	280.00 ± 0.30	K	NIST
Ttriple	[279.90; 279.90]	K
Ttriple	279.90 ± 0.10	K	NIST
Ttriple	279.90 ± 0.10	K	NIST
Vc	0.272	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[101.59; 155.49]	J/mol×K	[358.58; 570.03]
Cp,gas	101.59	J/mol×K	358.58	Joback Calculated Property
Cp,gas	112.15	J/mol×K	393.82	Joback Calculated Property
Cp,gas	122.05	J/mol×K	429.06	Joback Calculated Property
Cp,gas	131.30	J/mol×K	464.30	Joback Calculated Property
Cp,gas	139.94	J/mol×K	499.55	Joback Calculated Property
Cp,gas	147.99	J/mol×K	534.79	Joback Calculated Property
Cp,gas	155.49	J/mol×K	570.03	Joback Calculated Property
Cp,liquid	[149.40; 152.70]	J/mol×K	[280.00; 300.00]
Cp,liquid	149.40	J/mol×K	280.00	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
Cp,liquid	151.00	J/mol×K	290.00	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
Cp,liquid	152.46	J/mol×K	298.00	NIST
Cp,liquid	152.40	J/mol×K	298.15	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
Cp,liquid	149.40	J/mol×K	298.50	NIST
Cp,liquid	152.70	J/mol×K	300.00	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	[0.0002298; 0.0042941]	Pa×s	[171.28; 358.58]
η	0.0042941	Pa×s	171.28	Joback Calculated Property
η	0.0018097	Pa×s	202.50	Joback Calculated Property
η	0.0009607	Pa×s	233.71	Joback Calculated Property
η	0.0005920	Pa×s	264.93	Joback Calculated Property
η	0.0004041	Pa×s	296.15	Joback Calculated Property
η	0.0002966	Pa×s	327.36	Joback Calculated Property
η	0.0002298	Pa×s	358.58	Joback Calculated Property
ΔfusH	[9.79; 9.79]	kJ/mol	[279.85; 279.90]
ΔfusH	9.79	kJ/mol	279.85	NIST
ΔfusH	9.79	kJ/mol	279.85	NIST
ΔfusH	9.79	kJ/mol	279.90	NIST
ΔfusH	9.79	kJ/mol	279.90	NIST
ΔvapH	33.25	kJ/mol	298.00	Enthalpies of Vaporization and Vapor Pressures of Some Deuterated Hydrocarbons. Liquid-Vapor Pressure Isotope Effects
ΔfusS	[34.99; 34.99]	J/mol×K	[279.85; 279.85]
ΔfusS	34.99	J/mol×K	279.85	NIST
ΔfusS	34.99	J/mol×K	279.85	NIST
λ	[0.12; 0.14]	W/m×K	[280.76; 327.31]
λ	0.14	W/m×K	280.76	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	281.06	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	281.26	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	291.53	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	291.83	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.14	W/m×K	292.04	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	304.05	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	304.37	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	304.59	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	316.34	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	316.66	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	316.89	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	326.75	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	327.08	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.12	W/m×K	327.31	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons

Similar Compounds

Find more compounds similar to Benzene-D6.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
• Enthalpies of Vaporization and Vapor Pressures of Some Deuterated Hydrocarbons. Liquid-Vapor Pressure Isotope Effects
• 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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