Chemical Properties of 4-ISOPROPYL-3-METHYLPHENOL (CAS 3228-02-2)

InChI

InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3

InChI Key

IJALWSVNUBBQRA-UHFFFAOYSA-N

Formula

C10H14O

SMILES

Cc1cc(O)ccc1C(C)C

Molecular Weight¹

150.22

CAS

3228-02-2

Other Names

• 1-Hydroxy-3-methyl-4-isopropylbenzene
• 3-methyl-4-isopropylphenol
• 4-Isopropyl-5-methylphenol
• 4-Isopropyl-m-cresol
• Biosol
• Phenol, 3-methyl-4-(1-methylethyl)-
• o-Cymen-5-ol
• p-Thymol

• 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_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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-5648.00	kJ/mol	NIST
ΔfH°gas	-184.00	kJ/mol	NIST
ΔfH°solid	-290.00	kJ/mol	NIST
ΔfusH°	17.57	kJ/mol	Joback Calculated Property
ΔsubH°	[104.40; 106.00]	kJ/mol
ΔsubH°	104.40	kJ/mol	NIST
ΔsubH°	106.00	kJ/mol	NIST
ΔvapH°	77.73	kJ/mol	Relay (1.0) Calculated Property
IE	8.14	eV	Relay (1.0) Calculated Property
log10WS	-2.44		Relay (1.0) Calculated Property
logPoct/wat	2.824		Crippen Calculated Property
McVol	133.870	ml/mol	McGowan Calculated Property
Pc	3439.94	kPa	Joback Calculated Property
Inp	[1332.20; 1336.90]
Inp	1332.20		NIST
Inp	1334.00		NIST
Inp	1336.90		NIST
Inp	1332.20		NIST
Tboil	[511.15; 519.15]	K
Tboil	511.15 ± 3.00	K	NIST
Tboil	519.15 ± 4.00	K	NIST
Tboil	511.15 ± 3.00	K	NIST
Tboil	511.15 ± 4.00	K	NIST
Tc	731.98	K	Relay (1.0) Calculated Property
Tfus	[384.15; 387.15]	K
Tfus	387.15 ± 2.00	K	NIST
Tfus	387.15 ± 2.00	K	NIST
Tfus	385.65 ± 2.00	K	NIST
Tfus	385.65 ± 2.00	K	NIST
Tfus	384.75 ± 2.00	K	NIST
Tfus	384.15 ± 2.00	K	NIST
Tfus	385.15 ± 2.00	K	NIST
Tfus	387.15 ± 2.00	K	NIST

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[179.49; 436.63]	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			-3.64100e+01
Coefficient B			9.75960e-01
Coefficient C			-7.43920e-04
Coefficient D			2.41000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	179.49	J/mol×K	273.00	Calculated Property
Cp,gas	226.43	J/mol×K	353.78	Calculated Property
Cp,gas	266.99	J/mol×K	434.56	Calculated Property
Cp,gas	301.96	J/mol×K	515.33	Calculated Property
Cp,gas	332.07	J/mol×K	596.11	Calculated Property
Cp,gas	358.10	J/mol×K	676.89	Calculated Property
Cp,gas	380.81	J/mol×K	757.67	Calculated Property
Cp,gas	400.96	J/mol×K	838.44	Calculated Property
Cp,gas	419.31	J/mol×K	919.22	Calculated Property
Cp,gas	436.63	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008806; 0.0000569]	Pa×s	[385.85; 535.36]	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			-1.68439e+01
Coefficient B			3.78480e+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.			385.85
Temperature range, max.			535.36
η	0.0008806	Pa×s	385.85	Calculated Property
η	0.0005874	Pa×s	402.46	Calculated Property
η	0.0004046	Pa×s	419.07	Calculated Property
η	0.0002867	Pa×s	435.69	Calculated Property
η	0.0002084	Pa×s	452.30	Calculated Property
η	0.0001549	Pa×s	468.91	Calculated Property
η	0.0001176	Pa×s	485.52	Calculated Property
η	0.0000908	Pa×s	502.13	Calculated Property
η	0.0000714	Pa×s	518.75	Calculated Property
η	0.0000569	Pa×s	535.36	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[388.00; 538.94]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54655e+01
Coefficient B			-4.63032e+03
Coefficient C			-8.29300e+01
Temperature range, min.			388.00
Temperature range, max.			538.94
Pvap	1.33	kPa	388.00	Calculated Property
Pvap	2.94	kPa	404.77	Calculated Property
Pvap	6.00	kPa	421.54	Calculated Property
Pvap	11.43	kPa	438.31	Calculated Property
Pvap	20.56	kPa	455.08	Calculated Property
Pvap	35.17	kPa	471.86	Calculated Property
Pvap	57.53	kPa	488.63	Calculated Property
Pvap	90.50	kPa	505.40	Calculated Property
Pvap	137.52	kPa	522.17	Calculated Property
Pvap	202.65	kPa	538.94	Calculated Property

Similar Compounds

Find more compounds similar to 4-ISOPROPYL-3-METHYLPHENOL.

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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