Chemical Properties of Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1«alpha»,2«alpha»,5«beta»)- (CAS 491-01-0)

InChI

InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3

InChI Key

NOOLISFMXDJSKH-UHFFFAOYSA-N

Formula

C10H20O

SMILES

CC1CCC(C(C)C)C(O)C1

Molecular Weight¹

156.27

CAS

491-01-0

Other Names

• Menthol, trans-1,3,trans-1,4-
• Neo-Menthol

• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : 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
ΔfH°gas	-347.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.20	kJ/mol	Joback Calculated Property
ΔvapH°	74.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.15	eV	Relay (1.0) Calculated Property
logPoct/wat	2.440		Crippen Calculated Property
McVol	146.770	ml/mol	McGowan Calculated Property
Inp	[1151.00; 1198.00]
Inp	1153.00		NIST
Inp	1152.80		NIST
Inp	1157.00		NIST
Inp	1157.00		NIST
Inp	1153.00		NIST
Inp	1152.00		NIST
Inp	1161.00		NIST
Inp	1176.00		NIST
Inp	1165.00		NIST
Inp	1156.00		NIST
Inp	1161.00		NIST
Inp	1166.00		NIST
Inp	1170.00		NIST
Inp	1170.00		NIST
Inp	1164.00		NIST
Inp	1160.00		NIST
Inp	Outlier 1198.00		NIST
Inp	1154.00		NIST
Inp	1151.00		NIST
Inp	1159.00		NIST
Inp	1156.00		NIST
Inp	1156.00		NIST
Inp	1154.00		NIST
Inp	1154.00		NIST
Inp	1166.00		NIST
Inp	1157.00		NIST
Inp	1157.00		NIST
Inp	1159.00		NIST
Inp	1159.00		NIST
Inp	1153.00		NIST
Inp	1161.00		NIST
Inp	1166.00		NIST
Inp	Outlier 1198.00		NIST
Inp	1156.00		NIST
I	[1551.00; 1604.00]
I	1557.00		NIST
I	1557.00		NIST
I	1601.00		NIST
I	1574.00		NIST
I	1594.00		NIST
I	1599.00		NIST
I	1570.00		NIST
I	1586.00		NIST
I	1559.00		NIST
I	1590.00		NIST
I	1560.00		NIST
I	1604.00		NIST
I	1551.00		NIST
I	1559.00		NIST
I	1589.00		NIST
I	1589.00		NIST
I	1601.00		NIST
I	1570.00		NIST
I	1604.00		NIST
Tboil	486.65	K	Relay (1.0) Calculated Property
Tc	685.53	K	Relay (1.0) Calculated Property
Tfus	299.74	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[196.22; 552.84]	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			-5.63200e+01
Coefficient B			1.06286e+00
Coefficient C			-5.24000e-04
Coefficient D			7.03000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.22	J/mol×K	273.00	Calculated Property
Cp,gas	257.23	J/mol×K	353.78	Calculated Property
Cp,gas	312.37	J/mol×K	434.56	Calculated Property
Cp,gas	361.87	J/mol×K	515.33	Calculated Property
Cp,gas	405.95	J/mol×K	596.11	Calculated Property
Cp,gas	444.84	J/mol×K	676.89	Calculated Property
Cp,gas	478.74	J/mol×K	757.67	Calculated Property
Cp,gas	507.90	J/mol×K	838.44	Calculated Property
Cp,gas	532.52	J/mol×K	919.22	Calculated Property
Cp,gas	552.84	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0430815; 0.0001872]	Pa×s	[247.18; 503.96]	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			-1.38184e+01
Coefficient B			2.63834e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			247.18
Temperature range, max.			503.96
η	0.0430815	Pa×s	247.18	Calculated Property
η	0.0142758	Pa×s	275.71	Calculated Property
η	0.0058194	Pa×s	304.24	Calculated Property
η	0.0027668	Pa×s	332.77	Calculated Property
η	0.0014794	Pa×s	361.30	Calculated Property
η	0.0008669	Pa×s	389.83	Calculated Property
η	0.0005464	Pa×s	418.36	Calculated Property
η	0.0003653	Pa×s	446.90	Calculated Property
η	0.0002563	Pa×s	475.43	Calculated Property
η	0.0001872	Pa×s	503.96	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1«alpha»,2«alpha»,5«beta»)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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