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.

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Physical Properties

Property	Value	Unit	Source
ω	0.2358		Relay (1.0) Calculated Property
Δ_fG°	121.68	kJ/mol	Joback Calculated Property
Δ_fH°_gas	100.53	kJ/mol	Relay (1.0) Calculated Property
Δ_fusH°	5.73	kJ/mol	Joback Calculated Property
Δ_vapH°	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
logP_oct/wat	1.687		Crippen Calculated Property
McVol	71.640	ml/mol	McGowan Calculated Property
P_c	4769.39	kPa	Joback Calculated Property
T_boil	345.43 ± 0.10	K	NIST
T_c	573.08	K	Relay (1.0) Calculated Property
T_fus	280.00 ± 0.30	K	NIST
T_triple	279.90 ± 0.10	K	NIST
V_c	0.275	m³/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[101.52; 155.43]	J/mol×K	[358.38; 569.71]

C_p,gas	101.52	J/mol×K	358.38	Joback Calculated Property
C_p,gas	112.09	J/mol×K	393.60	Joback Calculated Property
C_p,gas	121.98	J/mol×K	428.82	Joback Calculated Property
C_p,gas	131.23	J/mol×K	464.04	Joback Calculated Property
C_p,gas	139.87	J/mol×K	499.27	Joback Calculated Property
C_p,gas	147.93	J/mol×K	534.49	Joback Calculated Property
C_p,gas	155.43	J/mol×K	569.71	Joback Calculated Property
C_p,liquid	[149.40; 152.46]	J/mol×K	[298.00; 298.50]
C_p,liquid	152.46	J/mol×K	298.00	NIST
C_p,liquid	149.40	J/mol×K	298.50	NIST
η	[0.0002301; 0.0042941]	Pa×s	[171.28; 358.38]

η	0.0042941	Pa×s	171.28	Joback Calculated Property
η	0.0018111	Pa×s	202.46	Joback Calculated Property
η	0.0009618	Pa×s	233.65	Joback Calculated Property
η	0.0005929	Pa×s	264.83	Joback Calculated Property
η	0.0004047	Pa×s	296.01	Joback Calculated Property
η	0.0002971	Pa×s	327.20	Joback Calculated Property
η	0.0002301	Pa×s	358.38	Joback Calculated Property
Δ_fusH	[9.79; 9.79]	kJ/mol	[279.85; 279.90]
Δ_fusH	9.79	kJ/mol	279.85	NIST
Δ_fusH	9.79	kJ/mol	279.90	NIST
Δ_vapH	33.25	kJ/mol	298.00	Enthalpies of Vaporization and Vapor Pressures of Some Deuterated Hydrocarbons. Liquid-Vapor Pressure Isotope Effects
Δ_fusS	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

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

Physical Properties

Temperature Dependent Properties

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