Chemical Properties of «alpha»-Thujenal (CAS 57129-54-1)

InChI

InChI=1S/C10H14O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h3,6-7,9H,4-5H2,1-2H3

InChI Key

YZNIFKFTGCAOST-UHFFFAOYSA-N

Formula

C10H14O

SMILES

CC(C)C12CC=C(C=O)C1C2

Molecular Weight¹

150.22

CAS

57129-54-1

Other Names

• Thuj-3-en-10-al

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	11.23	kJ/mol	Joback Calculated Property
ΔvapH°	57.83	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.178		Crippen Calculated Property
McVol	127.310	ml/mol	McGowan Calculated Property
Inp	[1159.00; 1189.80]
Inp	1181.00		NIST
Inp	1181.00		NIST
Inp	1181.00		NIST
Inp	1184.00		NIST
Inp	1174.00		NIST
Inp	1188.00		NIST
Inp	Outlier 1159.00		NIST
Inp	1181.00		NIST
Inp	1175.00		NIST
Inp	1184.00		NIST
Inp	1160.00		NIST
Inp	1171.00		NIST
Inp	1163.00		NIST
Inp	1171.00		NIST
Inp	1189.80		NIST
Inp	1189.80		NIST
Inp	1174.00		NIST
Inp	1181.00		NIST
Inp	1184.00		NIST
Ip	[1641.00; 1642.00]
Ip	1642.00		NIST
Ip	1642.00		NIST
Ip	1642.00		NIST
Ip	1642.00		NIST
Ip	1641.00		NIST
Ip	1641.00		NIST
Ip	1641.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[167.48; 459.02]	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			-1.24880e+02
Coefficient B			1.41244e+00
Coefficient C			-1.40964e-03
Coefficient D			5.81100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	167.48	J/mol×K	273.00	Calculated Property
Cp,gas	224.11	J/mol×K	353.78	Calculated Property
Cp,gas	270.39	J/mol×K	434.56	Calculated Property
Cp,gas	308.17	J/mol×K	515.33	Calculated Property
Cp,gas	339.27	J/mol×K	596.11	Calculated Property
Cp,gas	365.54	J/mol×K	676.89	Calculated Property
Cp,gas	388.81	J/mol×K	757.67	Calculated Property
Cp,gas	410.92	J/mol×K	838.44	Calculated Property
Cp,gas	433.71	J/mol×K	919.22	Calculated Property
Cp,gas	459.02	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Thujenal.

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

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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