Chemical Properties of Toluene-D8 (CAS 2037-26-5)

InChI

InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3,2D,3D,4D,5D,6D

InChI Key

YXFVVABEGXRONW-JGUCLWPXSA-N

Formula

C7D8

SMILES

Cc1ccccc1

Molecular Weight¹

100.19

CAS

2037-26-5

Other Names

• (2H8)toluene
• Benzene-D5-, methyl-D3-
• C6D5CD3
• Perdeuterotoluene

• ω : Acentric Factor.
• C_p,gas : Ideal gas 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_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).
• I_np : Non-polar retention indices.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2629		Relay (1.0) Calculated Property
ΔfG°	120.47	kJ/mol	Joback Calculated Property
ΔfH°gas	64.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	7.93	kJ/mol	Joback Calculated Property
ΔvapH°	38.42	kJ/mol	Relay (1.0) Calculated Property
IE	8.35	eV	Relay (1.0) Calculated Property
log10WS	-2.23		Relay (1.0) Calculated Property
logPoct/wat	1.995		Crippen Calculated Property
McVol	85.730	ml/mol	McGowan Calculated Property
Pc	4114.41	kPa	Joback Calculated Property
Inp	[751.60; 759.00]
Inp	751.60		NIST
Inp	759.00		NIST
Inp	751.60		NIST
Tboil	380.06	K	Relay (1.0) Calculated Property
Tc	591.85	K	Relay (1.0) Calculated Property
Tfus	192.52	K	Relay (1.0) Calculated Property
Vc	0.315	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	37.95	kJ/mol	298.00	Enthalpies of Vaporization and Vapor Pressures of Some Deuterated Hydrocarbons. Liquid-Vapor Pressure Isotope Effects
λ	[0.12; 0.13]	W/m×K	[259.69; 326.87]
λ	0.13	W/m×K	259.69	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	259.91	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	260.06	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	279.35	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	279.57	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	279.73	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.13	W/m×K	296.90	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.12	W/m×K	297.13	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.12	W/m×K	297.28	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.12	W/m×K	315.84	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.12	W/m×K	316.08	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.12	W/m×K	316.24	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.12	W/m×K	326.47	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.12	W/m×K	326.70	Thermal Conductivity and Thermal Diffusivity of Twenty-Nine Liquids: Alkenes, Cyclic (Alkanes, Alkenes, Alkadienes, Aromatics), and Deuterated Hydrocarbons
λ	0.12	W/m×K	326.87	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	[96.72; 261.94]	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			-3.73800e+01
Coefficient B			5.89920e-01
Coefficient C			-3.88200e-04
Coefficient D			9.76000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	96.72	J/mol×K	273.00	Calculated Property
Cp,gas	127.06	J/mol×K	353.78	Calculated Property
Cp,gas	153.68	J/mol×K	434.56	Calculated Property
Cp,gas	176.89	J/mol×K	515.33	Calculated Property
Cp,gas	197.01	J/mol×K	596.11	Calculated Property
Cp,gas	214.33	J/mol×K	676.89	Calculated Property
Cp,gas	229.18	J/mol×K	757.67	Calculated Property
Cp,gas	241.86	J/mol×K	838.44	Calculated Property
Cp,gas	252.68	J/mol×K	919.22	Calculated Property
Cp,gas	261.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0028683; 0.0001841]	Pa×s	[195.07; 418.64]	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			-1.09957e+01
Coefficient B			1.00298e+03
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.			195.07
Temperature range, max.			418.64
η	0.0028683	Pa×s	195.07	Calculated Property
η	0.0016047	Pa×s	219.91	Calculated Property
η	0.0010101	Pa×s	244.75	Calculated Property
η	0.0006924	Pa×s	269.59	Calculated Property
η	0.0005059	Pa×s	294.44	Calculated Property
η	0.0003881	Pa×s	319.28	Calculated Property
η	0.0003093	Pa×s	344.12	Calculated Property
η	0.0002542	Pa×s	368.96	Calculated Property
η	0.0002142	Pa×s	393.80	Calculated Property
η	0.0001841	Pa×s	418.64	Calculated Property

Similar Compounds

Find more compounds similar to Toluene-D8.

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

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