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

C6H6

SMILES

[2H]c1c([2H])c([2H])c([2H])c([2H])c1[2H]

Molecular Weight¹

84.15

CAS

1076-43-3

Other Names

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

• 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_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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• λ_liquid : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
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
logPoct/wat	1.687		Crippen Calculated Property
McVol	71.640	ml/mol	McGowan Calculated Property
Tboil	345.43 ± 0.10	K	NIST
Tfus	[279.95; 280.00]	K
Tfus	279.95	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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,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
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
λliquid	[0.12; 0.14]	W/m×K	[280.76; 327.31]
λliquid	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
λliquid	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
λliquid	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
λliquid	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
λliquid	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
λliquid	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
λliquid	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
λliquid	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
λliquid	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
λliquid	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
λliquid	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
λliquid	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
λliquid	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
λliquid	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
λliquid	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[72.96; 213.39]	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			-5.07700e+01
Coefficient B			5.54400e-01
Coefficient C			-4.00840e-04
Coefficient D			1.10600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	72.96	J/mol×K	273.00	Calculated Property
Cp,gas	100.09	J/mol×K	353.78	Calculated Property
Cp,gas	123.53	J/mol×K	434.56	Calculated Property
Cp,gas	143.62	J/mol×K	515.33	Calculated Property
Cp,gas	160.70	J/mol×K	596.11	Calculated Property
Cp,gas	175.14	J/mol×K	676.89	Calculated Property
Cp,gas	187.28	J/mol×K	757.67	Calculated Property
Cp,gas	197.47	J/mol×K	838.44	Calculated Property
Cp,gas	206.05	J/mol×K	919.22	Calculated Property
Cp,gas	213.39	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005249; 0.0001887]	Pa×s	[279.98; 399.02]	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			-1.09814e+01
Coefficient B			9.60080e+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.			279.98
Temperature range, max.			399.02
η	0.0005249	Pa×s	279.98	Calculated Property
η	0.0004497	Pa×s	293.20	Calculated Property
η	0.0003904	Pa×s	306.43	Calculated Property
η	0.0003430	Pa×s	319.66	Calculated Property
η	0.0003044	Pa×s	332.88	Calculated Property
η	0.0002726	Pa×s	346.11	Calculated Property
η	0.0002461	Pa×s	359.34	Calculated Property
η	0.0002239	Pa×s	372.56	Calculated Property
η	0.0002049	Pa×s	385.79	Calculated Property
η	0.0001887	Pa×s	399.02	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[6.17; 109.54]	kPa	[283.00; 355.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.38473e+01
Coefficient B			-2.75507e+03
Coefficient C			-5.39320e+01
Reference			Davis and Schiessler, 1953
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			283.00
Temperature range, max.			355.00
Pvap	6.17	kPa	283.00	Calculated Property
Pvap	9.26	kPa	291.00	Calculated Property
Pvap	13.53	kPa	299.00	Calculated Property
Pvap	19.31	kPa	307.00	Calculated Property
Pvap	26.96	kPa	315.00	Calculated Property
Pvap	36.89	kPa	323.00	Calculated Property
Pvap	49.58	kPa	331.00	Calculated Property
Pvap	65.54	kPa	339.00	Calculated Property
Pvap	85.33	kPa	347.00	Calculated Property
Pvap	109.54	kPa	355.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene-D6.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• 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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