Chemical Properties of Creosol (CAS 93-51-6)

InChI

InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3

InChI Key

PETRWTHZSKVLRE-UHFFFAOYSA-N

Formula

C8H10O2

SMILES

COc1cc(C)ccc1O

Molecular Weight¹

138.16

CAS

93-51-6

Other Names

• 2-Methoxy-4-cresol
• 2-Methoxy-4-methylphenol
• 2-Methoxy-4-methylphenol (4-methylguaiacol)
• 2-Methoxy-p-cresol
• 2-methoxy-4-methylphenol (creosol)
• 3-Methoxy-4-hydroxytoluene
• 4-Hydroxy-3-methoxy-1-methylbenzene
• 4-Hydroxy-3-methoxytoluene
• 4-Methyl-2-methoxyphenol
• 4-Methyl-2-methoxyphenol (4-methylguaiacol)
• 4-Methylguaiacol
• Homocatechol monomethyl ether
• Homoguaiacol
• NSC 4969
• Phenol, 2-methoxy-4-methyl-
• Phenol, 4-methyl-2-methoxy
• Valspice
• p-Creosol
• p-Cresol, 2-methoxy-
• p-Methylguaiacol
• p-methylguaicol

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• I_np : Non-polar retention indices.
• I_p : 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-4214.40 ± 2.10	kJ/mol	NIST
ΔfH°gas	-291.90	kJ/mol	NIST
ΔfH°liquid	-362.80 ± 2.20	kJ/mol	NIST
ΔfusH°	17.10	kJ/mol	Joback Calculated Property
ΔvapH°	70.90	kJ/mol	NIST
IE	7.91	eV	Relay (1.0) Calculated Property
log10WS	-1.51		Relay (1.0) Calculated Property
logPoct/wat	1.709		Crippen Calculated Property
McVol	111.560	ml/mol	McGowan Calculated Property
Pc	4227.54	kPa	Joback Calculated Property
Inp	[1155.00; 1210.00]
Inp	1162.00		NIST
Inp	1187.00		NIST
Inp	1185.00		NIST
Inp	1155.00		NIST
Inp	1192.00		NIST
Inp	1192.00		NIST
Inp	1192.60		NIST
Inp	1195.50		NIST
Inp	1181.00		NIST
Inp	1157.00		NIST
Inp	1193.00		NIST
Inp	1198.00		NIST
Inp	1199.00		NIST
Inp	1210.00		NIST
Inp	1195.00		NIST
Inp	1162.00		NIST
Inp	1164.00		NIST
Inp	1159.00		NIST
Inp	1161.00		NIST
Inp	1161.00		NIST
Inp	1164.00		NIST
Inp	1200.00		NIST
Inp	1160.00		NIST
Inp	1158.00		NIST
Inp	1169.00		NIST
Inp	1171.00		NIST
Inp	1190.00		NIST
Inp	1194.00		NIST
Inp	1188.00		NIST
Inp	1203.00		NIST
Inp	1197.00		NIST
Inp	1191.00		NIST
Inp	1193.00		NIST
Inp	1192.00		NIST
Inp	1160.00		NIST
Inp	1166.00		NIST
Inp	1191.00		NIST
Inp	1191.00		NIST
Inp	1198.00		NIST
Inp	1192.00		NIST
Inp	1190.00		NIST
Inp	1207.00		NIST
Inp	1192.00		NIST
Inp	1157.00		NIST
Inp	1190.00		NIST
Inp	1191.00		NIST
Inp	1207.00		NIST
Inp	1162.00		NIST
Ip	[1915.00; 1999.00]
Ip	1972.00		NIST
Ip	1938.00		NIST
Ip	1960.00		NIST
Ip	1945.00		NIST
Ip	1938.00		NIST
Ip	1934.00		NIST
Ip	1949.00		NIST
Ip	1957.00		NIST
Ip	Outlier 1996.00		NIST
Ip	1956.00		NIST
Ip	1969.00		NIST
Ip	1980.00		NIST
Ip	1967.00		NIST
Ip	1959.00		NIST
Ip	1956.00		NIST
Ip	1970.00		NIST
Ip	1968.00		NIST
Ip	Outlier 1915.00		NIST
Ip	1958.00		NIST
Ip	1956.00		NIST
Ip	1957.00		NIST
Ip	1956.00		NIST
Ip	1965.00		NIST
Ip	1982.00		NIST
Ip	1928.00		NIST
Ip	1960.00		NIST
Ip	1936.00		NIST
Ip	1938.00		NIST
Ip	1937.00		NIST
Ip	1948.00		NIST
Ip	1946.00		NIST
Ip	1952.00		NIST
Ip	Outlier 1999.00		NIST
Ip	1981.00		NIST
Ip	1956.00		NIST
Ip	1972.00		NIST
Tboil	494.20	K	NIST
Tc	718.80	K	Relay (1.0) Calculated Property
Tfus	278.90	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[384.00; 386.70]	K	[2.00; 2.90]
Tboilr	384.00 ± 1.00	K	2.00	NIST
Tboilr	386.70	K	2.90	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[152.78; 351.41]	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			-7.41000e+00
Coefficient B			7.16840e-01
Coefficient C			-5.20920e-04
Coefficient D			1.62900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	152.78	J/mol×K	273.00	Calculated Property
Cp,gas	188.21	J/mol×K	353.78	Calculated Property
Cp,gas	219.09	J/mol×K	434.56	Calculated Property
Cp,gas	245.96	J/mol×K	515.33	Calculated Property
Cp,gas	269.30	J/mol×K	596.11	Calculated Property
Cp,gas	289.66	J/mol×K	676.89	Calculated Property
Cp,gas	307.53	J/mol×K	757.67	Calculated Property
Cp,gas	323.44	J/mol×K	838.44	Calculated Property
Cp,gas	337.89	J/mol×K	919.22	Calculated Property
Cp,gas	351.41	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0277599; 0.0000615]	Pa×s	[278.90; 519.50]	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			-1.67815e+01
Coefficient B			3.68075e+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.			278.90
Temperature range, max.			519.50
η	0.0277599	Pa×s	278.90	Calculated Property
η	0.0087516	Pa×s	305.63	Calculated Property
η	0.0033220	Pa×s	332.37	Calculated Property
η	0.0014567	Pa×s	359.10	Calculated Property
η	0.0007160	Pa×s	385.83	Calculated Property
η	0.0003859	Pa×s	412.57	Calculated Property
η	0.0002242	Pa×s	439.30	Calculated Property
η	0.0001387	Pa×s	466.03	Calculated Property
η	0.0000903	Pa×s	492.77	Calculated Property
η	0.0000615	Pa×s	519.50	Calculated Property

Similar Compounds

Find more compounds similar to Creosol.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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