Chemical Properties of trans-Calamenene (CAS 73209-42-4)

InChI

InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13+/m1/s1

InChI Key

PGTJIOWQJWHTJJ-OLZOCXBDSA-N

Formula

C15H22

SMILES

Cc1ccc2c(c1)C(C(C)C)CCC2C

Molecular Weight¹

202.34

CAS

73209-42-4

Other Names

• (E)-Calamenene
• calamenene trans

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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 : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	21.45	kJ/mol	Joback Calculated Property
IE	7.92	eV	Relay (1.0) Calculated Property
logPoct/wat	4.632		Crippen Calculated Property
McVol	187.590	ml/mol	McGowan Calculated Property
Inp	[1495.00; 1561.00]
Inp	1524.00		NIST
Inp	1521.00		NIST
Inp	1529.00		NIST
Inp	1509.00		NIST
Inp	1516.00		NIST
Inp	Outlier 1557.00		NIST
Inp	1521.00		NIST
Inp	1542.00		NIST
Inp	1534.00		NIST
Inp	1508.00		NIST
Inp	1532.00		NIST
Inp	1512.00		NIST
Inp	1534.00		NIST
Inp	1520.00		NIST
Inp	1510.00		NIST
Inp	1529.00		NIST
Inp	1509.00		NIST
Inp	1511.00		NIST
Inp	1518.00		NIST
Inp	1520.00		NIST
Inp	1529.00		NIST
Inp	1529.00		NIST
Inp	1515.00		NIST
Inp	1523.00		NIST
Inp	1532.00		NIST
Inp	Outlier 1495.00		NIST
Inp	1510.00		NIST
Inp	1529.00		NIST
Inp	1511.00		NIST
Inp	1511.00		NIST
Inp	1511.00		NIST
Inp	1515.00		NIST
Inp	1536.00		NIST
Inp	1514.00		NIST
Inp	1513.00		NIST
Inp	1527.40		NIST
Inp	1523.00		NIST
Inp	1529.00		NIST
Inp	1528.00		NIST
Inp	1512.00		NIST
Inp	1531.00		NIST
Inp	1529.00		NIST
Inp	1513.00		NIST
Inp	1533.00		NIST
Inp	1514.00		NIST
Inp	1505.00		NIST
Inp	1532.00		NIST
Inp	1521.00		NIST
Inp	1532.00		NIST
Inp	1532.00		NIST
Inp	1528.00		NIST
Inp	1511.00		NIST
Inp	1532.00		NIST
Inp	1529.00		NIST
Inp	Outlier 1495.00		NIST
Inp	1529.00		NIST
Inp	1528.00		NIST
Inp	1516.00		NIST
Inp	1526.00		NIST
Inp	1517.00		NIST
Inp	1540.00		NIST
Inp	1515.00		NIST
Inp	1515.00		NIST
Inp	1532.00		NIST
Inp	Outlier 1561.00		NIST
Inp	1532.00		NIST
Inp	1535.00		NIST
Inp	1515.00		NIST
Inp	1530.00		NIST
Inp	1528.00		NIST
Inp	1529.00		NIST
Inp	1529.00		NIST
Inp	1531.00		NIST
Inp	1533.00		NIST
Inp	1507.00		NIST
Inp	1509.00		NIST
Inp	1529.00		NIST
Inp	1526.00		NIST
Inp	1505.00		NIST
Inp	1532.00		NIST
Inp	1505.00		NIST
Inp	1532.00		NIST
Inp	1505.00		NIST
Inp	1529.00		NIST
Inp	1515.00		NIST
Inp	1514.00		NIST
Inp	1514.00		NIST
Inp	1510.00		NIST
Inp	1513.00		NIST
Inp	1512.00		NIST
Inp	1514.00		NIST
Inp	1532.00		NIST
Inp	Outlier 1495.00		NIST
Inp	1517.00		NIST
Inp	Outlier 1561.00		NIST
Inp	1528.00		NIST
Inp	1507.00		NIST
Inp	1529.00		NIST
I	[1802.00; 1850.00]
I	1826.00		NIST
I	1816.00		NIST
I	1850.00		NIST
I	1826.00		NIST
I	1808.00		NIST
I	1835.00		NIST
I	1829.00		NIST
I	1837.00		NIST
I	1826.00		NIST
I	1826.00		NIST
I	1802.00		NIST
I	1812.00		NIST
I	1828.00		NIST
I	1816.00		NIST
I	1830.00		NIST
I	1827.00		NIST
I	1807.00		NIST
I	1840.00		NIST
I	1816.00		NIST
I	1844.00		NIST
I	1850.00		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, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[483.03; 590.83]	J/mol×K	[585.34; 803.90]
Cp,gas	483.03	J/mol×K	585.34	Joback Calculated Property
Cp,gas	503.93	J/mol×K	621.77	Joback Calculated Property
Cp,gas	523.58	J/mol×K	658.19	Joback Calculated Property
Cp,gas	542.05	J/mol×K	694.62	Joback Calculated Property
Cp,gas	559.37	J/mol×K	731.05	Joback Calculated Property
Cp,gas	575.62	J/mol×K	767.48	Joback Calculated Property
Cp,gas	590.83	J/mol×K	803.90	Joback Calculated Property
η	[0.0003050; 0.0018212]	Pa×s	[305.45; 585.34]
η	0.0018212	Pa×s	305.45	Joback Calculated Property
η	0.0011101	Pa×s	352.10	Joback Calculated Property
η	0.0007597	Pa×s	398.75	Joback Calculated Property
η	0.0005629	Pa×s	445.40	Joback Calculated Property
η	0.0004415	Pa×s	492.04	Joback Calculated Property
η	0.0003612	Pa×s	538.69	Joback Calculated Property
η	0.0003050	Pa×s	585.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to trans-Calamenene.

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

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