Chemical Properties of «beta»-Calacorene (CAS 50277-34-4)

InChI

InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,13H,4,6,8H2,1-3H3

InChI Key

KFYISTOZYAKAPV-UHFFFAOYSA-N

Formula

C15H20

SMILES

C=C1CCC(C(C)C)c2cc(C)ccc21

Molecular Weight¹

200.32

CAS

50277-34-4

Other Names

• Calacorene B

• 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).
• 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°	19.22	kJ/mol	Joback Calculated Property
logPoct/wat	4.542		Crippen Calculated Property
McVol	183.290	ml/mol	McGowan Calculated Property
Inp	[1526.00; 1578.00]
Inp	1566.00		NIST
Inp	1564.00		NIST
Inp	1543.00		NIST
Inp	1565.00		NIST
Inp	Outlier 1526.00		NIST
Inp	1570.00		NIST
Inp	1555.00		NIST
Inp	1546.00		NIST
Inp	1548.00		NIST
Inp	1543.00		NIST
Inp	1561.00		NIST
Inp	1555.00		NIST
Inp	1564.00		NIST
Inp	1555.00		NIST
Inp	1545.00		NIST
Inp	1548.00		NIST
Inp	1561.00		NIST
Inp	1562.00		NIST
Inp	1560.00		NIST
Inp	1548.00		NIST
Inp	1563.00		NIST
Inp	1561.00		NIST
Inp	1563.00		NIST
Inp	1555.00		NIST
Inp	1563.00		NIST
Inp	1550.00		NIST
Inp	Outlier 1535.00		NIST
Inp	1563.00		NIST
Inp	1573.50		NIST
Inp	1548.00		NIST
Inp	1571.00		NIST
Inp	1548.00		NIST
Inp	1566.00		NIST
Inp	1560.00		NIST
Inp	1548.00		NIST
Inp	1563.00		NIST
Inp	1563.00		NIST
Inp	Outlier 1527.00		NIST
Inp	1563.00		NIST
Inp	1562.00		NIST
Inp	1549.00		NIST
Inp	1564.00		NIST
Inp	1548.00		NIST
Inp	1565.00		NIST
Inp	1554.00		NIST
Inp	Outlier 1532.00		NIST
Inp	1566.00		NIST
Inp	1553.00		NIST
Inp	1548.00		NIST
Inp	1548.00		NIST
Inp	1547.00		NIST
Inp	1560.00		NIST
Inp	1559.00		NIST
Inp	1563.00		NIST
Inp	1548.00		NIST
Inp	1542.00		NIST
Inp	1550.00		NIST
Inp	1557.00		NIST
Inp	1566.00		NIST
Inp	1566.00		NIST
Inp	1563.00		NIST
Inp	1574.00		NIST
Inp	1549.00		NIST
Inp	1563.00		NIST
Inp	1541.00		NIST
Inp	1554.00		NIST
Inp	1554.00		NIST
Inp	1564.00		NIST
Inp	Outlier 1578.00		NIST
Inp	1547.00		NIST
Inp	1560.00		NIST
Inp	1576.00		NIST
Inp	1566.00		NIST
Inp	1566.00		NIST
Inp	1566.00		NIST
Inp	1563.00		NIST
Inp	1559.00		NIST
Inp	1563.00		NIST
Inp	1562.00		NIST
Inp	1551.00		NIST
Inp	1558.00		NIST
Inp	1555.00		NIST
Inp	1552.00		NIST
Inp	1564.00		NIST
Inp	1566.00		NIST
Inp	1563.00		NIST
Inp	1552.00		NIST
Inp	1548.00		NIST
Inp	1555.00		NIST
Inp	1560.00		NIST
Inp	1570.00		NIST
I	[1893.00; 1979.00]
I	1932.00		NIST
I	1935.00		NIST
I	1932.00		NIST
I	1939.00		NIST
I	1893.00		NIST
I	1913.00		NIST
I	1942.00		NIST
I	1960.00		NIST
I	1931.00		NIST
I	1955.00		NIST
I	1918.00		NIST
I	1956.00		NIST
I	1954.00		NIST
I	1915.00		NIST
I	1928.00		NIST
I	1912.00		NIST
I	1921.00		NIST
I	1918.00		NIST
I	1918.00		NIST
I	1918.00		NIST
I	1916.00		NIST
I	Outlier 1979.00		NIST
I	1912.00		NIST
I	1916.00		NIST
I	1913.00		NIST
I	1918.00		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	[239.39; 618.73]	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			-5.08100e+01
Coefficient B			1.26066e+00
Coefficient C			-7.73920e-04
Coefficient D			1.82800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	239.39	J/mol×K	273.00	Calculated Property
Cp,gas	306.41	J/mol×K	353.78	Calculated Property
Cp,gas	365.87	J/mol×K	434.56	Calculated Property
Cp,gas	418.34	J/mol×K	515.33	Calculated Property
Cp,gas	464.39	J/mol×K	596.11	Calculated Property
Cp,gas	504.62	J/mol×K	676.89	Calculated Property
Cp,gas	539.58	J/mol×K	757.67	Calculated Property
Cp,gas	569.87	J/mol×K	838.44	Calculated Property
Cp,gas	596.06	J/mol×K	919.22	Calculated Property
Cp,gas	618.73	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016787; 0.0003249]	Pa×s	[323.37; 566.74]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.02141e+01
Coefficient B			1.23667e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			323.37
Temperature range, max.			566.74
η	0.0016787	Pa×s	323.37	Calculated Property
η	0.0012497	Pa×s	350.41	Calculated Property
η	0.0009705	Pa×s	377.45	Calculated Property
η	0.0007796	Pa×s	404.49	Calculated Property
η	0.0006437	Pa×s	431.53	Calculated Property
η	0.0005436	Pa×s	458.58	Calculated Property
η	0.0004678	Pa×s	485.62	Calculated Property
η	0.0004090	Pa×s	512.66	Calculated Property
η	0.0003624	Pa×s	539.70	Calculated Property
η	0.0003249	Pa×s	566.74	Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Calacorene.

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.
These property values are available through the Cheméo API. A free account gives you an access key.