Chemical Properties of Phenol, 2,4,6-trimethyl- (CAS 527-60-6)

InChI

InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3

InChI Key

BPRYUXCVCCNUFE-UHFFFAOYSA-N

Formula

C9H12O

SMILES

Cc1cc(C)c(O)c(C)c1

Molecular Weight¹

136.19

CAS

527-60-6

Other Names

• 1-hydroxy-2,4,6-trimethylbenzene
• 2,4,6-TRIMETHYL PHENOL
• 2,4,6-Trimetylofenol
• 2,4,6-trimethylphenol
• 2-hydroxymesitylene
• mesitol
• mesityl alcohol

• 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_subH° : Enthalpy of sublimation 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• 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	0.5340		Relay (1.0) Calculated Property
ΔfG°	-36.57	kJ/mol	Joback Calculated Property
ΔfH°gas	[-263.70; -176.90]	kJ/mol
ΔfH°gas	-263.70	kJ/mol	NIST
ΔfH°gas	-176.90	kJ/mol	NIST
ΔfusH°	18.11	kJ/mol	Joback Calculated Property
ΔsubH°	[82.80; 95.02]	kJ/mol
ΔsubH°	82.80 ± 0.30	kJ/mol	NIST
ΔsubH°	95.00	kJ/mol	NIST
ΔsubH°	95.02	kJ/mol	NIST
ΔsubH°	93.10	kJ/mol	NIST
ΔvapH°	74.43	kJ/mol	Relay (1.0) Calculated Property
IE	8.00	eV	NIST
log10WS	[-2.05; -2.05]
log10WS	-2.05		Aq. Solubility Prediction
log10WS	-2.05		Estimated Solubility
logPoct/wat	2.317		Crippen Calculated Property
McVol	119.780	ml/mol	McGowan Calculated Property
Pc	3754.57	kPa	Joback Calculated Property
Inp	[202.50; 1229.00]
Inp	1220.00		NIST
Inp	1204.00		NIST
Inp	1202.50		NIST
Inp	1201.60		NIST
Inp	1199.10		NIST
Inp	1202.50		NIST
Inp	1204.10		NIST
Inp	1199.10		NIST
Inp	1202.50		NIST
Inp	1204.10		NIST
Inp	1202.50		NIST
Inp	1201.60		NIST
Inp	1204.00		NIST
Inp	1211.00		NIST
Inp	1212.90		NIST
Inp	1215.80		NIST
Inp	1229.00		NIST
Inp	1226.00		NIST
Inp	1171.00		NIST
Inp	1174.00		NIST
Inp	1184.00		NIST
Inp	1173.00		NIST
Inp	1204.00		NIST
Inp	1204.00		NIST
Inp	1205.00		NIST
Inp	1204.00		NIST
Inp	Outlier 203.83		NIST
Inp	Outlier 202.50		NIST
Inp	Outlier 203.59		NIST
Inp	1202.50		NIST
Inp	1199.10		NIST
Inp	1204.00		NIST
Tboil	[493.20; 494.15]	K
Tboil	493.20	K	NIST
Tboil	494.15 ± 3.00	K	NIST
Tc	715.87	K	Relay (1.0) Calculated Property
Tfus	[341.15; 346.15]	K
Tfus	346.15	K	Liquid pharmaceuticals formulation by eutectic formation
Tfus	345.65	K	Aq. Solubility Prediction
Tfus	343.65 ± 2.00	K	NIST
Tfus	343.90 ± 2.00	K	NIST
Tfus	344.55 ± 2.00	K	NIST
Tfus	345.40 ± 3.00	K	NIST
Tfus	345.45 ± 1.50	K	NIST
Tfus	345.25 ± 2.00	K	NIST
Tfus	Outlier 341.15 ± 4.00	K	NIST
Tfus	345.65 ± 2.00	K	NIST
Tfus	344.15 ± 2.00	K	NIST
Tfus	342.15 ± 2.00	K	NIST
Vc	0.423	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[266.84; 329.57]	J/mol×K	[522.78; 747.44]
Cp,gas	266.84	J/mol×K	522.78	Joback Calculated Property
Cp,gas	279.01	J/mol×K	560.22	Joback Calculated Property
Cp,gas	290.40	J/mol×K	597.67	Joback Calculated Property
Cp,gas	301.09	J/mol×K	635.11	Joback Calculated Property
Cp,gas	311.14	J/mol×K	672.55	Joback Calculated Property
Cp,gas	320.61	J/mol×K	709.99	Joback Calculated Property
Cp,gas	329.57	J/mol×K	747.44	Joback Calculated Property
η	[0.0000660; 0.0017439]	Pa×s	[354.37; 522.78]
η	0.0017439	Pa×s	354.37	Joback Calculated Property
η	0.0008271	Pa×s	382.44	Joback Calculated Property
η	0.0004344	Pa×s	410.51	Joback Calculated Property
η	0.0002478	Pa×s	438.57	Joback Calculated Property
η	0.0001512	Pa×s	466.64	Joback Calculated Property
η	0.0000976	Pa×s	494.71	Joback Calculated Property
η	0.0000660	Pa×s	522.78	Joback Calculated Property
ΔvapH	53.20	kJ/mol	430.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.24; 202.66]	kPa	[345.15; 522.40]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.54349e+01
Coefficient B			-4.49407e+03
Coefficient C			-7.84680e+01
Temperature range, min.			345.15
Temperature range, max.			522.40
Pvap	0.24	kPa	345.15	Calculated Property
Pvap	0.77	kPa	364.84	Calculated Property
Pvap	2.12	kPa	384.54	Calculated Property
Pvap	5.15	kPa	404.23	Calculated Property
Pvap	11.31	kPa	423.93	Calculated Property
Pvap	22.82	kPa	443.62	Calculated Property
Pvap	42.84	kPa	463.32	Calculated Property
Pvap	75.63	kPa	483.01	Calculated Property
Pvap	126.67	kPa	502.71	Calculated Property
Pvap	202.66	kPa	522.40	Calculated Property
Pvap	[1.32; 103.94]	kPa	[367.15; 494.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			6.88733e+01
Coefficient B			-8.88021e+03
Coefficient C			-7.60503e+00
Coefficient D			3.74291e-06
Temperature range, min.			367.15
Temperature range, max.			494.15
Pvap	1.32	kPa	367.15	Calculated Property
Pvap	2.52	kPa	381.26	Calculated Property
Pvap	4.58	kPa	395.37	Calculated Property
Pvap	7.93	kPa	409.48	Calculated Property
Pvap	13.20	kPa	423.59	Calculated Property
Pvap	21.16	kPa	437.71	Calculated Property
Pvap	32.83	kPa	451.82	Calculated Property
Pvap	49.46	kPa	465.93	Calculated Property
Pvap	72.56	kPa	480.04	Calculated Property
Pvap	103.94	kPa	494.15	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 2,4,6-trimethyl-.

Mixtures

• Choline chloride + Phenol, 2,4,6-trimethyl-
• Carbon dioxide + Phenol, 2,4,6-trimethyl-
• p-Hydroxybiphenyl + Carbon dioxide + Phenol, 2,4,6-trimethyl-

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Liquid pharmaceuticals formulation by eutectic formation
• Thermochemistry of Li, Na, K, Rb and Cs alkylated phenoxides
• New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
• Solubilities of Substituted Phenols in Supercritical Carbon Dioxide
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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