Chemical Properties of trans-Pinocarvyl acetate (CAS 1686-15-3)

InChI

InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3/t9-,10+,11+/m1/s1

InChI Key

UDBAGFUFASPUFS-VWYCJHECSA-N

Formula

C12H18O2

SMILES

C=C1C(OC(C)=O)CC2CC1C2(C)C

Molecular Weight¹

194.27

CAS

1686-15-3

Other Names

• trans-Pinocarveyl acetate
• trans-Pinocarveol, acetate
• (E)-Pinocarvyl acetate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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°	20.06	kJ/mol	Joback Calculated Property
logPoct/wat	2.540		Crippen Calculated Property
McVol	161.360	ml/mol	McGowan Calculated Property
Inp	[1258.00; 1328.00]
Inp	Outlier 1258.00		NIST
Inp	1298.00		NIST
Inp	1300.00		NIST
Inp	1297.00		NIST
Inp	1297.00		NIST
Inp	1297.00		NIST
Inp	1297.00		NIST
Inp	1295.00		NIST
Inp	1297.00		NIST
Inp	1281.00		NIST
Inp	1298.00		NIST
Inp	1298.00		NIST
Inp	1298.00		NIST
Inp	1297.00		NIST
Inp	Outlier 1328.00		NIST
Inp	1297.00		NIST
Inp	1302.30		NIST
Inp	1299.00		NIST
Inp	1299.00		NIST
Inp	1305.00		NIST
Inp	1295.00		NIST
Inp	1297.00		NIST
Inp	1293.00		NIST
Inp	1295.00		NIST
Inp	1296.30		NIST
Inp	Outlier 1266.00		NIST
Inp	1273.00		NIST
Inp	1273.00		NIST
Inp	1296.00		NIST
Inp	1297.00		NIST
Inp	1297.00		NIST
Inp	1297.00		NIST
Inp	Outlier 1324.00		NIST
Inp	1298.00		NIST
Inp	1278.00		NIST
Inp	1297.00		NIST
Inp	1297.00		NIST
Inp	1298.00		NIST
Inp	1307.00		NIST
Inp	1307.00		NIST
Inp	1291.00		NIST
Ip	[1641.00; 1682.00]
Ip	1682.00		NIST
Ip	Outlier 1641.00		NIST
Ip	1662.00		NIST
Ip	1657.00		NIST
Ip	1661.00		NIST
Ip	1661.00		NIST
Ip	1661.00		NIST
Ip	1661.00		NIST
Ip	1671.00		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, Enthalpy of vaporization 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	[221.72; 596.52]	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			-1.04040e+02
Coefficient B			1.50266e+00
Coefficient C			-1.25780e-03
Coefficient D			4.55700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	221.72	J/mol×K	273.00	Calculated Property
Cp,gas	290.32	J/mol×K	353.78	Calculated Property
Cp,gas	348.82	J/mol×K	434.56	Calculated Property
Cp,gas	398.66	J/mol×K	515.33	Calculated Property
Cp,gas	441.28	J/mol×K	596.11	Calculated Property
Cp,gas	478.13	J/mol×K	676.89	Calculated Property
Cp,gas	510.63	J/mol×K	757.67	Calculated Property
Cp,gas	540.23	J/mol×K	838.44	Calculated Property
Cp,gas	568.38	J/mol×K	919.22	Calculated Property
Cp,gas	596.52	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to trans-Pinocarvyl acetate.

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