Chemical Properties of Naphthalene, 2,3,6-trimethyl- (CAS 829-26-5)

InChI

InChI=1S/C13H14/c1-9-4-5-12-7-10(2)11(3)8-13(12)6-9/h4-8H,1-3H3

InChI Key

UNBZRJCHIWTUHB-UHFFFAOYSA-N

Formula

C13H14

SMILES

Cc1ccc2cc(C)c(C)cc2c1

Molecular Weight¹

170.26

CAS

829-26-5

Other Names

• 2,3,6-Trimethylnaphthalene

• 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).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.4724		Relay (1.0) Calculated Property
ΔfG°	248.75	kJ/mol	Joback Calculated Property
ΔfH°gas	68.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.32	kJ/mol	Joback Calculated Property
ΔvapH°	71.67	kJ/mol	Relay (1.0) Calculated Property
IE	7.59	eV	Relay (1.0) Calculated Property
log10WS	-5.44		Relay (1.0) Calculated Property
logPoct/wat	3.765		Crippen Calculated Property
McVol	150.810	ml/mol	McGowan Calculated Property
Pc	2670.78	kPa	Joback Calculated Property
Inp	[261.83; 1550.00]
Inp	1532.00		NIST
Inp	1533.00		NIST
Inp	1542.00		NIST
Inp	1515.00		NIST
Inp	1533.00		NIST
Inp	1529.40		NIST
Inp	1544.10		NIST
Inp	1531.00		NIST
Inp	1522.00		NIST
Inp	1509.73		NIST
Inp	1510.00		NIST
Inp	1529.00		NIST
Inp	1528.00		NIST
Inp	1530.00		NIST
Inp	1550.00		NIST
Inp	1515.00		NIST
Inp	264.76		NIST
Inp	264.98		NIST
Inp	263.83		NIST
Inp	265.30		NIST
Inp	261.83		NIST
Inp	265.43		NIST
Inp	265.16		NIST
Inp	265.10		NIST
Inp	263.20		NIST
Inp	264.66		NIST
Inp	264.99		NIST
Inp	263.87		NIST
Inp	263.25		NIST
Inp	265.09		NIST
Inp	263.31		NIST
Inp	264.99		NIST
Inp	263.31		NIST
Inp	264.60		NIST
Inp	265.00		NIST
Inp	265.10		NIST
Inp	263.31		NIST
Inp	1529.00		NIST
Inp	264.76		NIST
Inp	265.43		NIST
Inp	264.99		NIST
Inp	1532.00		NIST
Inp	1529.40		NIST
Inp	1550.00		NIST
Tboil	[536.70; 537.00]	K
Tboil	536.70	K	NIST
Tboil	537.00 ± 5.00	K	NIST
Tc	793.25	K	Relay (1.0) Calculated Property
Tfus	370.00 ± 0.60	K	NIST
Vc	0.579	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[190.66; 471.58]	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			-3.13800e+01
Coefficient B			9.77760e-01
Coefficient C			-6.50200e-04
Coefficient D			1.75400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	190.66	J/mol×K	273.00	Calculated Property
Cp,gas	240.92	J/mol×K	353.78	Calculated Property
Cp,gas	285.12	J/mol×K	434.56	Calculated Property
Cp,gas	323.82	J/mol×K	515.33	Calculated Property
Cp,gas	357.58	J/mol×K	596.11	Calculated Property
Cp,gas	386.95	J/mol×K	676.89	Calculated Property
Cp,gas	412.47	J/mol×K	757.67	Calculated Property
Cp,gas	434.72	J/mol×K	838.44	Calculated Property
Cp,gas	454.24	J/mol×K	919.22	Calculated Property
Cp,gas	471.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007818; 0.0002909]	Pa×s	[370.00; 550.24]	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			-1.01717e+01
Coefficient B			1.11660e+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.			370.00
Temperature range, max.			550.24
η	0.0007818	Pa×s	370.00	Calculated Property
η	0.0006696	Pa×s	390.03	Calculated Property
η	0.0005822	Pa×s	410.05	Calculated Property
η	0.0005129	Pa×s	430.08	Calculated Property
η	0.0004569	Pa×s	450.10	Calculated Property
η	0.0004111	Pa×s	470.13	Calculated Property
η	0.0003731	Pa×s	490.16	Calculated Property
η	0.0003412	Pa×s	510.18	Calculated Property
η	0.0003141	Pa×s	530.21	Calculated Property
η	0.0002909	Pa×s	550.24	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[412.15; 566.47]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54961e+01
Coefficient B			-4.75783e+03
Coefficient C			-9.93100e+01
Temperature range, min.			412.15
Temperature range, max.			566.47
Pvap	1.33	kPa	412.15	Calculated Property
Pvap	2.94	kPa	429.30	Calculated Property
Pvap	5.99	kPa	446.44	Calculated Property
Pvap	11.42	kPa	463.59	Calculated Property
Pvap	20.54	kPa	480.74	Calculated Property
Pvap	35.13	kPa	497.88	Calculated Property
Pvap	57.47	kPa	515.03	Calculated Property
Pvap	90.44	kPa	532.18	Calculated Property
Pvap	137.48	kPa	549.32	Calculated Property
Pvap	202.66	kPa	566.47	Calculated Property

Similar Compounds

Find more compounds similar to Naphthalene, 2,3,6-trimethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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