Chemical Properties of Thujone (CAS 546-80-5)

InChI

InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1

InChI Key

USMNOWBWPHYOEA-MRTMQBJTSA-N

Formula

C10H16O

SMILES

CC1C(=O)CC2(C(C)C)CC12

Molecular Weight¹

152.23

CAS

546-80-5

Other Names

• Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1«alpha»,4«alpha»,5«alpha»)]-
• «alpha»-Thujone
• Thujone, cis
• 3-Thujanone, (1S,4R,5R)-(-)-
• Thujon
• 3-Thujanone, (-)-
• l-Thujone
• 4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one-, (1S,4R,5R)-
• 3-Thujone
• cis-Thujone
• (Z)-Thujone
• (-)-Thujone
• Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-
• NSC 93742
• 1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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 : 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
ΔfG°	16.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-252.21	kJ/mol	Joback Calculated Property
ΔfusH°	8.69	kJ/mol	Joback Calculated Property
ΔvapH°	40.08	kJ/mol	Joback Calculated Property
log10WS	-2.11		Crippen Calculated Property
logPoct/wat	2.258		Crippen Calculated Property
McVol	131.610	ml/mol	McGowan Calculated Property
Pc	2881.21	kPa	Joback Calculated Property
Inp	[1069.00; 1135.00]
Inp	1085.10		NIST
Inp	1100.20		NIST
Inp	1102.00		NIST
Inp	1100.00		NIST
Inp	1110.30		NIST
Inp	1089.00		NIST
Inp	1097.00		NIST
Inp	1101.00		NIST
Inp	1102.00		NIST
Inp	1102.00		NIST
Inp	1101.00		NIST
Inp	1106.00		NIST
Inp	1090.00		NIST
Inp	1117.00		NIST
Inp	1102.00		NIST
Inp	1081.00		NIST
Inp	1105.00		NIST
Inp	1096.00		NIST
Inp	1100.00		NIST
Inp	1105.00		NIST
Inp	1102.00		NIST
Inp	1113.00		NIST
Inp	1102.00		NIST
Inp	1089.00		NIST
Inp	1089.00		NIST
Inp	1087.00		NIST
Inp	1102.00		NIST
Inp	1110.00		NIST
Inp	Outlier 1069.00		NIST
Inp	1107.00		NIST
Inp	1115.00		NIST
Inp	1106.00		NIST
Inp	1102.00		NIST
Inp	1106.00		NIST
Inp	1112.00		NIST
Inp	1099.00		NIST
Inp	1106.00		NIST
Inp	Outlier 1124.00		NIST
Inp	1097.40		NIST
Inp	1091.00		NIST
Inp	1099.00		NIST
Inp	1083.00		NIST
Inp	1113.30		NIST
Inp	1121.00		NIST
Inp	1102.00		NIST
Inp	1102.00		NIST
Inp	1108.00		NIST
Inp	1112.00		NIST
Inp	1089.00		NIST
Inp	1102.00		NIST
Inp	Outlier 1135.00		NIST
Inp	Outlier 1131.00		NIST
Inp	1102.00		NIST
Inp	1111.00		NIST
Inp	1114.00		NIST
Inp	1102.00		NIST
Inp	1087.00		NIST
Inp	1089.00		NIST
Inp	1083.00		NIST
Inp	1104.00		NIST
Inp	1114.00		NIST
Inp	1104.00		NIST
Inp	1092.00		NIST
Inp	1107.00		NIST
Inp	1085.00		NIST
Inp	1102.00		NIST
Inp	1104.00		NIST
Inp	1108.00		NIST
Inp	1086.00		NIST
Inp	1096.00		NIST
Inp	1087.00		NIST
Inp	1101.00		NIST
Inp	1102.00		NIST
Inp	1100.00		NIST
Inp	1103.00		NIST
Inp	1105.00		NIST
Inp	1100.00		NIST
Inp	1102.00		NIST
Inp	1101.00		NIST
Inp	1105.00		NIST
Inp	1079.00		NIST
Inp	1102.00		NIST
Inp	1096.00		NIST
Inp	1103.00		NIST
Inp	1090.00		NIST
Inp	1102.00		NIST
Inp	1113.00		NIST
Inp	1100.00		NIST
Inp	1112.00		NIST
Inp	Outlier 1076.00		NIST
Inp	1100.00		NIST
Inp	1102.00		NIST
Inp	1091.00		NIST
Inp	1084.00		NIST
Inp	1091.00		NIST
Inp	1106.00		NIST
Inp	1102.00		NIST
Inp	1105.00		NIST
Inp	Outlier 1124.00		NIST
Inp	1102.00		NIST
Inp	1101.00		NIST
Inp	1110.00		NIST
Inp	1089.00		NIST
Inp	1102.00		NIST
Inp	1102.00		NIST
Inp	1097.00		NIST
Inp	1086.00		NIST
Inp	1083.40		NIST
Inp	1110.00		NIST
Inp	1105.00		NIST
Inp	1090.00		NIST
Inp	1103.00		NIST
Inp	1102.00		NIST
Inp	1102.00		NIST
Inp	Outlier 1075.00		NIST
Inp	1095.00		NIST
Inp	1099.00		NIST
Inp	1117.00		NIST
Inp	1087.00		NIST
Inp	1085.00		NIST
Inp	Outlier 1074.00		NIST
Inp	1086.00		NIST
Inp	1105.00		NIST
Inp	1114.00		NIST
Inp	1105.00		NIST
Inp	1114.00		NIST
Inp	1107.00		NIST
Inp	1101.00		NIST
Inp	1105.00		NIST
Inp	1102.00		NIST
Inp	1118.00		NIST
Inp	1105.00		NIST
Inp	1102.00		NIST
Inp	1105.00		NIST
Inp	1102.00		NIST
Inp	1102.00		NIST
Inp	1111.00		NIST
Inp	1102.00		NIST
Inp	1102.00		NIST
Inp	1105.00		NIST
Inp	1107.00		NIST
Inp	1088.00		NIST
Inp	1102.00		NIST
Inp	Outlier 1073.00		NIST
Inp	1117.00		NIST
Inp	1091.00		NIST
Inp	1094.00		NIST
Inp	1113.00		NIST
Inp	1086.00		NIST
Inp	1084.00		NIST
Inp	1100.00		NIST
Inp	1102.00		NIST
Inp	1101.00		NIST
I	[1380.00; 1477.00]
I	1421.00		NIST
I	1435.00		NIST
I	1429.00		NIST
I	1438.00		NIST
I	1415.00		NIST
I	1431.00		NIST
I	1412.00		NIST
I	1399.00		NIST
I	1422.00		NIST
I	1422.00		NIST
I	1433.00		NIST
I	1420.00		NIST
I	1416.00		NIST
I	1402.00		NIST
I	1456.00		NIST
I	1435.00		NIST
I	1425.00		NIST
I	1441.00		NIST
I	1418.00		NIST
I	1434.00		NIST
I	1438.00		NIST
I	1424.00		NIST
I	1398.00		NIST
I	1401.00		NIST
I	1430.00		NIST
I	Outlier 1380.00		NIST
I	1417.00		NIST
I	1417.00		NIST
I	1404.00		NIST
I	1444.00		NIST
I	1427.00		NIST
I	1416.00		NIST
I	Outlier 1465.00		NIST
I	1430.00		NIST
I	1430.00		NIST
I	1426.00		NIST
I	1430.00		NIST
I	1420.00		NIST
I	1430.00		NIST
I	1430.00		NIST
I	1437.00		NIST
I	1430.00		NIST
I	Outlier 1477.00		NIST
I	1405.00		NIST
I	1430.00		NIST
I	1430.00		NIST
I	1437.00		NIST
I	1438.00		NIST
I	1430.00		NIST
I	1430.00		NIST
I	1430.00		NIST
I	1446.00		NIST
I	1435.00		NIST
I	1420.00		NIST
I	1430.00		NIST
I	1405.00		NIST
I	1420.00		NIST
Tboil	504.63	K	Joback Calculated Property
Tc	724.49	K	Joback Calculated Property
Tfus	311.22	K	Joback Calculated Property
Vc	0.507	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[324.27; 416.01]	J/mol×K	[504.63; 724.49]
Cp,gas	324.27	J/mol×K	504.63	Joback Calculated Property
Cp,gas	342.10	J/mol×K	541.27	Joback Calculated Property
Cp,gas	358.73	J/mol×K	577.92	Joback Calculated Property
Cp,gas	374.30	J/mol×K	614.56	Joback Calculated Property
Cp,gas	388.94	J/mol×K	651.20	Joback Calculated Property
Cp,gas	402.80	J/mol×K	687.84	Joback Calculated Property
Cp,gas	416.01	J/mol×K	724.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to Thujone.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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