Chemical Properties of 2,4,6-Trimethylphenyl isocyanide

InChI

InChI=1S/C10H11N/c1-7-5-8(2)10(11-4)9(3)6-7/h5-6H,1-3H3

InChI Key

PNLRXQFLTHXBIT-UHFFFAOYSA-N

Formula

C10H11N

SMILES

[C-]#[N+]c1c(C)cc(C)cc1C

Molecular Weight¹

145.21

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (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	0.3604		Relay (1.0) Calculated Property
ΔcH°solid	-5608.20 ± 4.70	kJ/mol	NIST
ΔfG°	250.02	kJ/mol	Joback Calculated Property
ΔfH°gas	167.50 ± 4.90	kJ/mol	NIST
ΔfH°solid	101.00 ± 4.70	kJ/mol	NIST
ΔfusH°	16.04	kJ/mol	Joback Calculated Property
ΔsubH°	[66.40; 66.50]	kJ/mol
ΔsubH°	66.40 ± 1.50	kJ/mol	NIST
ΔsubH°	66.50	kJ/mol	NIST
ΔvapH°	55.36	kJ/mol	Relay (1.0) Calculated Property
IE	8.86	eV	Relay (1.0) Calculated Property
log10WS	-3.49		Relay (1.0) Calculated Property
logPoct/wat	3.163		Crippen Calculated Property
McVol	129.380	ml/mol	McGowan Calculated Property
Pc	2721.17	kPa	Joback Calculated Property
Tboil	481.20	K	Relay (1.0) Calculated Property
Tc	692.70	K	Relay (1.0) Calculated Property
Tfus	299.45	K	Relay (1.0) Calculated Property
Vc	0.449	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[169.39; 384.07]	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			1.97900e+01
Coefficient B			6.31260e-01
Coefficient C			-3.19280e-04
Coefficient D			5.23000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	169.39	J/mol×K	273.00	Calculated Property
Cp,gas	205.47	J/mol×K	353.78	Calculated Property
Cp,gas	238.11	J/mol×K	434.56	Calculated Property
Cp,gas	267.47	J/mol×K	515.33	Calculated Property
Cp,gas	293.71	J/mol×K	596.11	Calculated Property
Cp,gas	317.02	J/mol×K	676.89	Calculated Property
Cp,gas	337.54	J/mol×K	757.67	Calculated Property
Cp,gas	355.44	J/mol×K	838.44	Calculated Property
Cp,gas	370.90	J/mol×K	919.22	Calculated Property
Cp,gas	384.07	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,4,6-Trimethylphenyl isocyanide.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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