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).
• P_vap : Vapor 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,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
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

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	[0.0004871; 0.0001752]	Pa×s	[280.00; 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			-1.10558e+01
Coefficient B			9.60080e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			280.00
Temperature range, max.			399.02
η	0.0004871	Pa×s	280.00	Calculated Property
η	0.0004173	Pa×s	293.22	Calculated Property
η	0.0003623	Pa×s	306.45	Calculated Property
η	0.0003183	Pa×s	319.67	Calculated Property
η	0.0002825	Pa×s	332.90	Calculated Property
η	0.0002530	Pa×s	346.12	Calculated Property
η	0.0002285	Pa×s	359.35	Calculated Property
η	0.0002078	Pa×s	372.57	Calculated Property
η	0.0001902	Pa×s	385.79	Calculated Property
η	0.0001752	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
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

• 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.