Chemical Properties of Phenol, 2,6-dimethyl- (CAS 576-26-1)

InChI

InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3

InChI Key

NXXYKOUNUYWIHA-UHFFFAOYSA-N

Formula

C8H10O

SMILES

Cc1cccc(C)c1O

Molecular Weight¹

122.16

CAS

576-26-1

Other Names

• 1,2,6-Xylenol
• 1,3-Dimethyl-2-hydroxybenzene
• 1-hydroxy-2,6-dimethylbenzene
• 2,6-Dmp
• 2,6-dimethylphenol
• 2,6-xylenol
• NSC 2123

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boil : Boiling point at given 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	0.4976		Relay (1.0) Calculated Property
ΔcH°solid	[-4344.20; -4325.40]	kJ/mol
ΔcH°solid	-4344.20 ± 2.90	kJ/mol	NIST
ΔcH°solid	-4325.40	kJ/mol	NIST
ΔcH°solid	-4339.90 ± 1.00	kJ/mol	NIST
ΔfG°	-35.36	kJ/mol	Joback Calculated Property
ΔfH°gas	[-174.40; -157.50]	kJ/mol
ΔfH°gas	-161.90	kJ/mol	KDB
ΔfH°gas	-157.50	kJ/mol	NIST
ΔfH°gas	-174.40	kJ/mol	NIST
ΔfH°gas	-161.80 ± 0.54	kJ/mol	NIST
ΔfH°solid	[-250.00; -233.10]	kJ/mol
ΔfH°solid	-233.10 ± 2.90	kJ/mol	NIST
ΔfH°solid	-250.00	kJ/mol	NIST
ΔfH°solid	-237.40 ± 1.10	kJ/mol	NIST
ΔfusH°	15.91	kJ/mol	Joback Calculated Property
ΔsubH°	[59.40; 75.60]	kJ/mol
ΔsubH°	75.60	kJ/mol	NIST
ΔsubH°	75.10	kJ/mol	NIST
ΔsubH°	75.60 ± 0.20	kJ/mol	NIST
ΔsubH°	75.60	kJ/mol	NIST
ΔsubH°	Outlier 59.40 ± 0.80	kJ/mol	NIST
ΔsubH°	75.10	kJ/mol	NIST
ΔvapH°	[75.10; 75.60]	kJ/mol
ΔvapH°	75.31	kJ/mol	NIST
ΔvapH°	75.60	kJ/mol	NIST
ΔvapH°	75.10	kJ/mol	NIST
IE	[8.05; 8.34]	eV
IE	8.05 ± 0.02	eV	NIST
IE	8.26	eV	NIST
IE	8.34	eV	NIST
log10WS	[-1.31; -1.29]
log10WS	-1.31		Aq. Solubility Prediction
log10WS	-1.29		Estimated Solubility
logPoct/wat	2.009		Crippen Calculated Property
McVol	105.690	ml/mol	McGowan Calculated Property
Pc	4322.57	kPa	Joback Calculated Property
Inp	[182.30; 1138.00]
Inp	1098.00		NIST
Inp	1115.77		NIST
Inp	1080.49		NIST
Inp	1081.07		NIST
Inp	1081.55		NIST
Inp	1082.02		NIST
Inp	1079.00		NIST
Inp	1083.07		NIST
Inp	1087.90		NIST
Inp	1097.00		NIST
Inp	1100.00		NIST
Inp	1090.00		NIST
Inp	1096.00		NIST
Inp	1084.10		NIST
Inp	1096.00		NIST
Inp	1100.00		NIST
Inp	1138.00		NIST
Inp	1098.00		NIST
Inp	1102.30		NIST
Inp	1104.60		NIST
Inp	1105.50		NIST
Inp	1080.50		NIST
Inp	1080.00		NIST
Inp	1102.30		NIST
Inp	1104.60		NIST
Inp	1105.50		NIST
Inp	1108.00		NIST
Inp	1082.12		NIST
Inp	1077.41		NIST
Inp	1078.00		NIST
Inp	1078.41		NIST
Inp	1130.00		NIST
Inp	1117.00		NIST
Inp	1114.20		NIST
Inp	1114.90		NIST
Inp	1117.20		NIST
Inp	1130.00		NIST
Inp	1090.00		NIST
Inp	1080.00		NIST
Inp	1079.00		NIST
Inp	1105.00		NIST
Inp	1128.00		NIST
Inp	1093.00		NIST
Inp	1106.31		NIST
Inp	1076.00		NIST
Inp	1087.00		NIST
Inp	1108.00		NIST
Inp	1111.00		NIST
Inp	1112.00		NIST
Inp	1098.00		NIST
Inp	1105.00		NIST
Inp	1108.00		NIST
Inp	1079.00		NIST
Inp	1078.00		NIST
Inp	Outlier 184.51		NIST
Inp	Outlier 182.30		NIST
Inp	Outlier 184.08		NIST
Inp	Outlier 184.08		NIST
Inp	Outlier 184.51		NIST
Inp	1115.77		NIST
Inp	1079.00		NIST
Inp	1100.00		NIST
Inp	1096.00		NIST
Inp	1087.00		NIST
Inp	1112.00		NIST
Inp	1078.00		NIST
I	[1889.00; 1918.00]
I	1917.00		NIST
I	1918.00		NIST
I	1894.00		NIST
I	1889.00		NIST
I	1894.00		NIST
I	1917.00		NIST
Tboil	[472.65; 476.20]	K
Tboil	474.35	K	Experimental and Predicted Vapor-Liquid Equilibrium for Diisopropanolamine with m-Cresol and 2,6-Dimethylphenol at 20.0 kPa
Tboil	474.22	K	KDB
Tboil	Outlier 476.20	K	NIST
Tboil	474.15 ± 2.00	K	NIST
Tboil	474.15 ± 2.00	K	NIST
Tboil	474.55 ± 2.00	K	NIST
Tboil	473.75 ± 2.00	K	NIST
Tboil	472.65 ± 5.00	K	NIST
Tboil	474.55 ± 2.00	K	NIST
Tc	[700.95; 701.00]	K
Tc	701.00	K	KDB
Tc	700.95 ± 0.20	K	NIST
Tfus	[310.65; 322.15]	K
Tfus	318.80	K	KDB
Tfus	320.57	K	Aq. Solubility Prediction
Tfus	318.45 ± 0.30	K	NIST
Tfus	318.77 ± 0.05	K	NIST
Tfus	321.15 ± 2.00	K	NIST
Tfus	319.25 ± 1.00	K	NIST
Tfus	317.65 ± 0.50	K	NIST
Tfus	317.90 ± 2.00	K	NIST
Tfus	319.60 ± 1.00	K	NIST
Tfus	321.15 ± 2.00	K	NIST
Tfus	322.15 ± 2.00	K	NIST
Tfus	Outlier 310.65 ± 7.00	K	NIST
Tfus	318.65 ± 1.00	K	NIST
Tfus	322.15 ± 2.00	K	NIST
Tfus	321.15 ± 2.00	K	NIST
Tfus	318.15 ± 2.00	K	NIST
Vc	0.361	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[224.75; 282.87]	J/mol×K	[494.92; 722.32]
Cp,gas	224.75	J/mol×K	494.92	Joback Calculated Property
Cp,gas	236.24	J/mol×K	532.82	Joback Calculated Property
Cp,gas	246.91	J/mol×K	570.72	Joback Calculated Property
Cp,gas	256.84	J/mol×K	608.62	Joback Calculated Property
Cp,gas	266.10	J/mol×K	646.52	Joback Calculated Property
Cp,gas	274.75	J/mol×K	684.42	Joback Calculated Property
Cp,gas	282.87	J/mol×K	722.32	Joback Calculated Property
η	[0.0000889; 0.0031710]	Pa×s	[330.58; 494.92]
η	0.0031710	Pa×s	330.58	Joback Calculated Property
η	0.0013915	Pa×s	357.97	Joback Calculated Property
η	0.0006865	Pa×s	385.36	Joback Calculated Property
η	0.0003719	Pa×s	412.75	Joback Calculated Property
η	0.0002175	Pa×s	440.14	Joback Calculated Property
η	0.0001354	Pa×s	467.53	Joback Calculated Property
η	0.0000889	Pa×s	494.92	Joback Calculated Property
ΔfusH	[18.83; 18.90]	kJ/mol	[318.60; 318.90]
ΔfusH	18.83	kJ/mol	318.60	NIST
ΔfusH	18.90	kJ/mol	318.90	NIST
ΔfusH	18.90	kJ/mol	318.90	NIST
ΔfusH	18.90	kJ/mol	318.90	NIST
ΔsubH	75.60 ± 0.17	kJ/mol	295.00	NIST
ΔvapH	48.50	kJ/mol	446.50	NIST
ΔfusS	59.26	J/mol×K	318.90	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboil	[390.06; 438.90]	K	[6.70; 35.64]
Tboil	390.06	K	6.70	Measurement and correlation of isobaric vapour-liquid equilibrium for systems of o-cresol, m-cresol and 2, 6-dimethylphenol at 20.0 kPa
Tboil	396.14	K	8.87	Measurement and correlation of isobaric vapour-liquid equilibrium for systems of o-cresol, m-cresol and 2, 6-dimethylphenol at 20.0 kPa
Tboil	401.43	K	10.89	Measurement and correlation of isobaric vapour-liquid equilibrium for systems of o-cresol, m-cresol and 2, 6-dimethylphenol at 20.0 kPa
Tboil	405.64	K	12.74	Measurement and correlation of isobaric vapour-liquid equilibrium for systems of o-cresol, m-cresol and 2, 6-dimethylphenol at 20.0 kPa
Tboil	409.97	K	14.98	Measurement and correlation of isobaric vapour-liquid equilibrium for systems of o-cresol, m-cresol and 2, 6-dimethylphenol at 20.0 kPa
Tboil	413.33	K	16.80	Measurement and correlation of isobaric vapour-liquid equilibrium for systems of o-cresol, m-cresol and 2, 6-dimethylphenol at 20.0 kPa
Tboil	416.65	K	18.91	Measurement and correlation of isobaric vapour-liquid equilibrium for systems of o-cresol, m-cresol and 2, 6-dimethylphenol at 20.0 kPa
Tboil	418.11	K	20.00	Measurement and correlation of isobaric vapour-liquid equilibrium for systems of o-cresol, m-cresol and 2, 6-dimethylphenol at 20.0 kPa
Tboil	419.43	K	21.02	Measurement and correlation of isobaric vapour-liquid equilibrium for systems of o-cresol, m-cresol and 2, 6-dimethylphenol at 20.0 kPa
Tboil	422.01	K	22.83	Measurement and correlation of isobaric vapour-liquid equilibrium for systems of o-cresol, m-cresol and 2, 6-dimethylphenol at 20.0 kPa
Tboil	436.55	K	33.02	Measurement and correlation of isobaric vapour-liquid equilibrium for systems of o-cresol, m-cresol and 2, 6-dimethylphenol at 20.0 kPa
Tboil	438.90	K	35.64	Measurement and correlation of isobaric vapour-liquid equilibrium for systems of o-cresol, m-cresol and 2, 6-dimethylphenol at 20.0 kPa

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[359.38; 501.45]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.54388e+01
Coefficient B			-4.33921e+03
Coefficient C			-7.29830e+01
Temperature range, min.			359.38
Temperature range, max.			501.45
Pvap	1.33	kPa	359.38	Calculated Property
Pvap	2.94	kPa	375.17	Calculated Property
Pvap	6.00	kPa	390.95	Calculated Property
Pvap	11.45	kPa	406.74	Calculated Property
Pvap	20.59	kPa	422.52	Calculated Property
Pvap	35.20	kPa	438.31	Calculated Property
Pvap	57.58	kPa	454.09	Calculated Property
Pvap	90.56	kPa	469.88	Calculated Property
Pvap	137.57	kPa	485.66	Calculated Property
Pvap	202.66	kPa	501.45	Calculated Property
Pvap	[0.16; 4387.97]	kPa	[318.76; 701.05]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.30489e+02
Coefficient B			-1.16579e+04
Coefficient C			-1.67611e+01
Coefficient D			8.86220e-06
Temperature range, min.			318.76
Temperature range, max.			701.05
Pvap	0.16	kPa	318.76	Calculated Property
Pvap	1.93	kPa	361.24	Calculated Property
Pvap	11.92	kPa	403.71	Calculated Property
Pvap	47.95	kPa	446.19	Calculated Property
Pvap	143.89	kPa	488.67	Calculated Property
Pvap	352.04	kPa	531.14	Calculated Property
Pvap	746.51	kPa	573.62	Calculated Property
Pvap	1432.39	kPa	616.10	Calculated Property
Pvap	2565.43	kPa	658.57	Calculated Property
Pvap	4387.97	kPa	701.05	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 2,6-dimethyl-.

Mixtures

• Phenol, 3-methyl- + Phenol, 2,6-dimethyl-
• Phenol, 2-methyl- + Phenol, 2,6-dimethyl-

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Measurement and correlation of isobaric vapour-liquid equilibrium for systems of o-cresol, m-cresol and 2, 6-dimethylphenol at 20.0 kPa
• Thermochemistry of Li, Na, K, Rb and Cs alkylated phenoxides
• Experimental and Predicted Vapor-Liquid Equilibrium for Diisopropanolamine with m-Cresol and 2,6-Dimethylphenol at 20.0 kPa
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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