Chemical Properties of Naphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl- (CAS 475-03-6)

InChI

InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3

InChI Key

LTMQZVLXCLQPCT-UHFFFAOYSA-N

Formula

C13H18

SMILES

Cc1ccc2c(c1)CCCC2(C)C

Molecular Weight¹

174.28

CAS

475-03-6

Other Names

• «alpha»-Ionene
• Ionene
• 1,1,6-Trimethyl-1,2,3,4-tetrahydronaphthalene
• 1,1,6-Trimethyltetralin
• 1,2,3,4-Tetrahydro-1,1,6-trimethyl-naphthalene
• Naphthalene, tetrahydro-1,1,6-trimethyl-
• ionene (1,1,6-trimethyl-1,2,3,4-tetrahydronaphthalene)

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-59.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.43	kJ/mol	Joback Calculated Property
ΔvapH°	60.41	kJ/mol	Relay (1.0) Calculated Property
IE	8.04	eV	Relay (1.0) Calculated Property
logPoct/wat	3.609		Crippen Calculated Property
McVol	159.410	ml/mol	McGowan Calculated Property
Inp	[1255.00; 1266.00]
Inp	1255.00		NIST
Inp	1258.00		NIST
Inp	1266.00		NIST
Inp	1255.90		NIST
Inp	1256.00		NIST
Inp	1264.00		NIST
Inp	1258.00		NIST
Inp	1255.00		NIST
Ip	[1545.00; 1567.00]
Ip	1545.00		NIST
Ip	1565.00		NIST
Ip	1567.00		NIST
Ip	1565.00		NIST
Tboil	523.42	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, 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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[196.84; 554.25]	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			-1.19590e+02
Coefficient B			1.47416e+00
Coefficient C			-1.28692e-03
Coefficient D			4.86600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.84	J/mol×K	273.00	Calculated Property
Cp,gas	262.41	J/mol×K	353.78	Calculated Property
Cp,gas	317.93	J/mol×K	434.56	Calculated Property
Cp,gas	364.92	J/mol×K	515.33	Calculated Property
Cp,gas	404.94	J/mol×K	596.11	Calculated Property
Cp,gas	439.53	J/mol×K	676.89	Calculated Property
Cp,gas	470.21	J/mol×K	757.67	Calculated Property
Cp,gas	498.53	J/mol×K	838.44	Calculated Property
Cp,gas	526.03	J/mol×K	919.22	Calculated Property
Cp,gas	554.25	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Naphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl-.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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