Chemical Properties of Methylmyrtenate (CAS 30649-97-9)

InChI

InChI=1S/C11H16O2/c1-11(2)7-4-5-8(9(11)6-7)10(12)13-3/h5,7,9H,4,6H2,1-3H3

InChI Key

HBIHNNBZGOVTTR-UHFFFAOYSA-N

Formula

C11H16O2

SMILES

COC(=O)C1=CCC2CC1C2(C)C

Molecular Weight¹

180.24

CAS

30649-97-9

• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	18.39	kJ/mol	Joback Calculated Property
ΔvapH°	66.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.06	eV	Relay (1.0) Calculated Property
logPoct/wat	2.152		Crippen Calculated Property
McVol	147.270	ml/mol	McGowan Calculated Property
Inp	[1275.00; 1301.30]
Inp	1301.30		NIST
Inp	1275.00		NIST
Inp	1282.00		NIST
Inp	1301.30		NIST
Inp	1275.00		NIST
Inp	1282.00		NIST
Ip	[1670.00; 1670.00]
Ip	1670.00		NIST
Ip	1670.00		NIST
Tboil	496.83	K	Relay (1.0) Calculated Property
Tfus	316.24	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[197.81; 535.84]	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			-1.09280e+02
Coefficient B			1.43616e+00
Coefficient C			-1.27144e-03
Coefficient D			4.80400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	197.81	J/mol×K	273.00	Calculated Property
Cp,gas	260.94	J/mol×K	353.78	Calculated Property
Cp,gas	314.14	J/mol×K	434.56	Calculated Property
Cp,gas	358.91	J/mol×K	515.33	Calculated Property
Cp,gas	396.79	J/mol×K	596.11	Calculated Property
Cp,gas	429.28	J/mol×K	676.89	Calculated Property
Cp,gas	457.92	J/mol×K	757.67	Calculated Property
Cp,gas	484.21	J/mol×K	838.44	Calculated Property
Cp,gas	509.68	J/mol×K	919.22	Calculated Property
Cp,gas	535.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methylmyrtenate.

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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