Chemical Properties of germacrene A

InChI

InChI=1S/C14H22/c1-12(2)14-9-7-5-4-6-8-13(3)10-11-14/h5,7-8,14H,1,4,6,9-11H2,2-3H3/b7-5+,13-8+/t14-/m1/s1

InChI Key

XNNFTAIJLZPUAI-HNVHAEGFSA-N

Formula

C14H22

SMILES

C=C(C)[C@@H]1C/C=C/CC/C=C(\C)CC1

Molecular Weight¹

190.33

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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°	14.92	kJ/mol	Joback Calculated Property
ΔvapH°	65.03	kJ/mol	Relay (1.0) Calculated Property
IE	8.45	eV	Relay (1.0) Calculated Property
log10WS	-5.18		Relay (1.0) Calculated Property
logPoct/wat	4.645		Crippen Calculated Property
McVol	184.360	ml/mol	McGowan Calculated Property
Inp	[1474.00; 1528.00]
Inp	1484.00		NIST
Inp	1493.00		NIST
Inp	Outlier 1474.00		NIST
Inp	1509.00		NIST
Inp	1504.00		NIST
Inp	1510.00		NIST
Inp	1503.00		NIST
Inp	1503.00		NIST
Inp	1503.00		NIST
Inp	1505.00		NIST
Inp	1503.00		NIST
Inp	1501.00		NIST
Inp	1506.00		NIST
Inp	1503.00		NIST
Inp	1503.00		NIST
Inp	1506.00		NIST
Inp	1503.00		NIST
Inp	Outlier 1480.00		NIST
Inp	Outlier 1476.00		NIST
Inp	1504.00		NIST
Inp	1490.00		NIST
Inp	1506.00		NIST
Inp	1504.00		NIST
Inp	1483.00		NIST
Inp	1505.00		NIST
Inp	Outlier 1476.00		NIST
Inp	1503.00		NIST
Inp	1505.00		NIST
Inp	1512.00		NIST
Inp	1489.00		NIST
Inp	1503.00		NIST
Inp	1505.00		NIST
Inp	1505.00		NIST
Inp	1505.00		NIST
Inp	1506.00		NIST
Inp	1487.00		NIST
Inp	1498.00		NIST
Inp	1503.00		NIST
Inp	1509.00		NIST
Inp	1500.00		NIST
Inp	1501.00		NIST
Inp	1491.00		NIST
Inp	1504.00		NIST
Inp	1515.00		NIST
Inp	1509.00		NIST
Inp	1503.00		NIST
Inp	1495.00		NIST
Inp	1510.00		NIST
Inp	1512.00		NIST
Inp	1485.00		NIST
Inp	1498.00		NIST
Inp	1503.00		NIST
Inp	1500.00		NIST
Inp	1499.00		NIST
Inp	1503.00		NIST
Inp	1503.00		NIST
Inp	1499.00		NIST
Inp	1507.00		NIST
Inp	1482.00		NIST
Inp	1508.00		NIST
Inp	1510.00		NIST
Inp	1505.00		NIST
Inp	1503.00		NIST
Inp	1503.00		NIST
Inp	1507.00		NIST
Inp	1504.00		NIST
Inp	1494.00		NIST
Inp	1510.00		NIST
Inp	1508.00		NIST
Inp	1505.00		NIST
Inp	1508.00		NIST
Inp	1504.00		NIST
Inp	1503.00		NIST
Inp	Outlier 1528.00		NIST
Inp	1499.00		NIST
Inp	1505.00		NIST
Inp	Outlier 1522.00		NIST
Inp	1499.00		NIST
Inp	Outlier 1481.00		NIST
Inp	Outlier 1479.00		NIST
Inp	Outlier 1481.00		NIST
Inp	1505.00		NIST
Inp	1503.00		NIST
Inp	1496.00		NIST
Inp	1496.00		NIST
Inp	1501.00		NIST
Inp	1503.00		NIST
Inp	1495.00		NIST
Inp	1489.00		NIST
Inp	1491.00		NIST
Inp	Outlier 1481.00		NIST
Inp	1496.00		NIST
Inp	1500.00		NIST
Inp	1509.00		NIST
Inp	1501.00		NIST
Inp	1505.00		NIST
Inp	1505.00		NIST
Inp	1509.00		NIST
Inp	1505.00		NIST
Inp	1509.00		NIST
Inp	Outlier 1476.00		NIST
Inp	1501.00		NIST
Inp	1504.00		NIST
Inp	1505.00		NIST
Inp	1505.00		NIST
Inp	1509.00		NIST
Inp	1505.00		NIST
Inp	1502.00		NIST
Inp	1517.00		NIST
Inp	1495.00		NIST
Inp	1505.00		NIST
Inp	1508.00		NIST
Inp	1485.00		NIST
Inp	1503.00		NIST
Inp	1511.00		NIST
Inp	1509.00		NIST
Inp	1504.00		NIST
Inp	1509.00		NIST
Inp	1508.00		NIST
Inp	1505.00		NIST
Inp	1492.00		NIST
Inp	1511.00		NIST
Inp	1511.00		NIST
Inp	1505.00		NIST
Inp	1504.00		NIST
Inp	1503.00		NIST
Inp	1503.00		NIST
Inp	1504.00		NIST
Inp	1507.00		NIST
Inp	1506.00		NIST
Inp	1508.00		NIST
Inp	1509.00		NIST
Inp	1503.00		NIST
Inp	1502.00		NIST
Inp	1499.00		NIST
Inp	1502.00		NIST
Inp	Outlier 1480.00		NIST
Inp	1495.00		NIST
Inp	1513.00		NIST
Inp	1513.00		NIST
Inp	1488.00		NIST
Inp	Outlier 1474.00		NIST
Inp	1503.00		NIST
Inp	1505.00		NIST
Inp	1509.00		NIST
Inp	1492.00		NIST
Inp	1508.00		NIST
Inp	1502.00		NIST
Inp	1488.00		NIST
Inp	1484.00		NIST
Inp	1498.00		NIST
Inp	1506.00		NIST
Ip	[1700.00; 1776.00]
Ip	1725.00		NIST
Ip	1745.00		NIST
Ip	1741.00		NIST
Ip	1741.00		NIST
Ip	Outlier 1700.00		NIST
Ip	1738.00		NIST
Ip	1758.00		NIST
Ip	1757.00		NIST
Ip	1756.00		NIST
Ip	1747.00		NIST
Ip	1769.00		NIST
Ip	1743.00		NIST
Ip	1740.00		NIST
Ip	1776.00		NIST
Ip	1725.00		NIST
Ip	1735.00		NIST
Ip	1747.00		NIST
Ip	1758.00		NIST
Ip	1743.00		NIST
Ip	Outlier 1700.00		NIST
Ip	1747.00		NIST
Tboil	539.67	K	Relay (1.0) Calculated Property
Tfus	235.70	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 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	[224.73; 639.37]	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			-6.87500e+01
Coefficient B			1.22594e+00
Coefficient C			-5.65920e-04
Coefficient D			4.81000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	224.73	J/mol×K	273.00	Calculated Property
Cp,gas	296.26	J/mol×K	353.78	Calculated Property
Cp,gas	361.07	J/mol×K	434.56	Calculated Property
Cp,gas	419.31	J/mol×K	515.33	Calculated Property
Cp,gas	471.14	J/mol×K	596.11	Calculated Property
Cp,gas	516.70	J/mol×K	676.89	Calculated Property
Cp,gas	556.15	J/mol×K	757.67	Calculated Property
Cp,gas	589.65	J/mol×K	838.44	Calculated Property
Cp,gas	617.34	J/mol×K	919.22	Calculated Property
Cp,gas	639.37	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to germacrene A.

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.
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