Chemical Properties of Cyclohexanone, 5-methyl-2-(1-methylethyl)-, trans- (CAS 89-80-5)

InChI

InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1

InChI Key

NFLGAXVYCFJBMK-DTWKUNHWSA-N

Formula

C10H18O

SMILES

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

Molecular Weight¹

154.25

CAS

89-80-5

Other Names

• (2R,5S)-2-Isopropyl-5-methylcyclohexanone
• 2-Isopropyl-5-methylcyclohexanone, trans
• Cyclohexanone, 5-methyl-2-(1-methylethyl)-, trans-(.+./.-.)-
• DL-Menthone
• Menthan-3-one, trans
• Menthon
• Menthone
• Menthone G
• Menthone racemic
• Neomenthone
• p-Menthan-3-one, trans-
• p-Menthone
• trans-Menthan-3-one
• trans-Menthone
• trans-p-Menthan-3-one
• trans-p-Menthone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	10.55	kJ/mol	Joback Calculated Property
IE	9.06	eV	Relay (1.0) Calculated Property
log10WS	-2.35		Estimated Solubility
logPoct/wat	2.648		Crippen Calculated Property
McVol	142.470	ml/mol	McGowan Calculated Property
Inp	[1120.00; 1176.00]
Inp	1142.70		NIST
Inp	1130.00		NIST
Inp	1137.00		NIST
Inp	1138.00		NIST
Inp	1145.00		NIST
Inp	1122.00		NIST
Inp	1129.00		NIST
Inp	1142.00		NIST
Inp	1160.00		NIST
Inp	1143.00		NIST
Inp	1136.00		NIST
Inp	1139.00		NIST
Inp	1139.00		NIST
Inp	1139.00		NIST
Inp	1137.00		NIST
Inp	1139.00		NIST
Inp	1154.00		NIST
Inp	1136.00		NIST
Inp	1136.00		NIST
Inp	1125.00		NIST
Inp	1124.00		NIST
Inp	1137.00		NIST
Inp	1125.00		NIST
Inp	1125.00		NIST
Inp	1124.00		NIST
Inp	1148.00		NIST
Inp	1155.00		NIST
Inp	1136.00		NIST
Inp	1154.00		NIST
Inp	1168.00		NIST
Inp	1158.00		NIST
Inp	1155.00		NIST
Inp	1133.00		NIST
Inp	1154.00		NIST
Inp	1150.00		NIST
Inp	1136.00		NIST
Inp	1163.00		NIST
Inp	1125.00		NIST
Inp	1154.00		NIST
Inp	1153.00		NIST
Inp	1156.00		NIST
Inp	1154.00		NIST
Inp	1152.00		NIST
Inp	1131.00		NIST
Inp	Outlier 1176.00		NIST
Inp	1135.00		NIST
Inp	1127.00		NIST
Inp	1130.00		NIST
Inp	1132.00		NIST
Inp	1139.00		NIST
Inp	1131.00		NIST
Inp	1131.00		NIST
Inp	1134.00		NIST
Inp	1134.00		NIST
Inp	1135.00		NIST
Inp	1137.00		NIST
Inp	1131.00		NIST
Inp	1136.00		NIST
Inp	1135.00		NIST
Inp	1139.00		NIST
Inp	1155.00		NIST
Inp	Outlier 1172.00		NIST
Inp	1143.00		NIST
Inp	1156.00		NIST
Inp	1145.00		NIST
Inp	1141.00		NIST
Inp	1150.00		NIST
Inp	1153.00		NIST
Inp	1158.00		NIST
Inp	1160.00		NIST
Inp	1158.00		NIST
Inp	1159.00		NIST
Inp	1153.00		NIST
Inp	1136.00		NIST
Inp	1153.00		NIST
Inp	1161.00		NIST
Inp	1155.00		NIST
Inp	1125.00		NIST
Inp	1166.00		NIST
Inp	1139.00		NIST
Inp	1156.00		NIST
Inp	1127.00		NIST
Inp	1145.00		NIST
Inp	1153.00		NIST
Inp	1156.60		NIST
Inp	1157.00		NIST
Inp	1156.00		NIST
Inp	1154.00		NIST
Inp	1143.00		NIST
Inp	1167.00		NIST
Inp	1127.00		NIST
Inp	1153.00		NIST
Inp	1149.80		NIST
Inp	1152.00		NIST
Inp	1154.00		NIST
Inp	1156.00		NIST
Inp	1137.00		NIST
Inp	Outlier 1176.00		NIST
Inp	1139.00		NIST
Inp	1149.00		NIST
Inp	1152.00		NIST
Inp	1152.00		NIST
Inp	1152.00		NIST
Inp	1125.00		NIST
Inp	1126.00		NIST
Inp	1127.00		NIST
Inp	1130.00		NIST
Inp	1125.00		NIST
Inp	Outlier 1175.00		NIST
Inp	1165.00		NIST
Inp	1125.00		NIST
Inp	1154.00		NIST
Inp	1126.00		NIST
Inp	1136.00		NIST
Inp	1125.00		NIST
Inp	1135.00		NIST
Inp	1144.00		NIST
Inp	1125.00		NIST
Inp	1141.00		NIST
Inp	1142.00		NIST
Inp	1141.00		NIST
Inp	1129.00		NIST
Inp	1149.00		NIST
Inp	1134.00		NIST
Inp	1132.00		NIST
Inp	1120.00		NIST
Inp	1154.00		NIST
Inp	1154.00		NIST
Inp	1165.00		NIST
Inp	1153.00		NIST
Inp	1143.00		NIST
Inp	1153.00		NIST
Inp	1154.00		NIST
Inp	1155.00		NIST
Inp	1147.00		NIST
Inp	1138.00		NIST
Inp	1138.00		NIST
Inp	1153.00		NIST
Inp	1153.00		NIST
Inp	1154.00		NIST
Inp	1143.00		NIST
Inp	1141.00		NIST
Inp	1120.00		NIST
Inp	1154.00		NIST
Inp	1139.00		NIST
Inp	1142.00		NIST
Inp	1143.00		NIST
Inp	1140.00		NIST
Inp	1120.00		NIST
Inp	1143.00		NIST
Inp	1138.00		NIST
Inp	1142.00		NIST
Inp	1155.00		NIST
Inp	1163.00		NIST
Inp	1154.00		NIST
Inp	1127.00		NIST
Inp	1131.00		NIST
Inp	1136.00		NIST
Ip	[1427.00; 1504.00]
Ip	1492.00		NIST
Ip	1454.00		NIST
Ip	1440.00		NIST
Ip	1467.00		NIST
Ip	1438.00		NIST
Ip	Outlier 1504.00		NIST
Ip	1473.00		NIST
Ip	1474.00		NIST
Ip	1448.00		NIST
Ip	1456.00		NIST
Ip	1476.00		NIST
Ip	1451.00		NIST
Ip	1458.00		NIST
Ip	1472.00		NIST
Ip	1486.00		NIST
Ip	1478.00		NIST
Ip	1475.00		NIST
Ip	1450.00		NIST
Ip	1473.00		NIST
Ip	1444.00		NIST
Ip	1448.00		NIST
Ip	1455.00		NIST
Ip	1445.00		NIST
Ip	1476.00		NIST
Ip	1475.00		NIST
Ip	1464.00		NIST
Ip	1474.00		NIST
Ip	1474.00		NIST
Ip	1474.00		NIST
Ip	1474.00		NIST
Ip	1474.00		NIST
Ip	1478.00		NIST
Ip	1444.00		NIST
Ip	1449.00		NIST
Ip	1476.00		NIST
Ip	1478.00		NIST
Ip	1468.00		NIST
Ip	1444.00		NIST
Ip	Outlier 1502.00		NIST
Ip	1475.00		NIST
Ip	Outlier 1427.00		NIST
Ip	Outlier 1427.00		NIST
Ip	1475.00		NIST
Ip	1478.00		NIST
Ip	1475.00		NIST
Ip	1475.00		NIST
Ip	1475.00		NIST
Ip	1478.00		NIST
Ip	1432.00		NIST
Ip	1472.00		NIST
Ip	1475.00		NIST
Ip	1455.00		NIST
Ip	1474.00		NIST
Ip	1478.00		NIST
Ip	1468.00		NIST
Tboil	471.03	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[187.82; 526.64]	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			-3.11200e+01
Coefficient B			8.87060e-01
Coefficient C			-3.05000e-04
Coefficient D			-2.43000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	187.82	J/mol×K	273.00	Calculated Property
Cp,gas	243.45	J/mol×K	353.78	Calculated Property
Cp,gas	294.77	J/mol×K	434.56	Calculated Property
Cp,gas	341.69	J/mol×K	515.33	Calculated Property
Cp,gas	384.14	J/mol×K	596.11	Calculated Property
Cp,gas	422.04	J/mol×K	676.89	Calculated Property
Cp,gas	455.32	J/mol×K	757.67	Calculated Property
Cp,gas	483.90	J/mol×K	838.44	Calculated Property
Cp,gas	507.70	J/mol×K	919.22	Calculated Property
Cp,gas	526.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanone, 5-methyl-2-(1-methylethyl)-, trans-.

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
• Joback Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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