Chemical Properties of 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (Z,E)- (CAS 4380-32-9)

InChI

InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11-

InChI Key

YHRUHBBTQZKMEX-PVMFERMNSA-N

Formula

C15H24O

SMILES

CC(C)=CCCC(C)=CCCC(C)=CC=O

Molecular Weight¹

220.35

CAS

4380-32-9

Other Names

• cis, trans-Farnesal
• 2-cis-6-trans-Farnesal
• (2Z,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienal
• Z,E-Farnesal
• (2Z,6E)-Farnesal

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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 : 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
ΔfH°gas	-221.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.57	kJ/mol	Joback Calculated Property
ΔvapH°	79.02	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.27		Relay (1.0) Calculated Property
logPoct/wat	4.605		Crippen Calculated Property
McVol	210.880	ml/mol	McGowan Calculated Property
Inp	[1664.90; 1727.00]
Inp	1688.00		NIST
Inp	1664.90		NIST
Inp	1688.00		NIST
Inp	1727.00		NIST
I	[2219.00; 2219.00]
I	2219.00		NIST
I	2219.00		NIST
Tboil	558.57	K	Relay (1.0) Calculated Property
Tfus	242.34	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[287.05; 691.41]	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			-4.09660e+01
Coefficient B			1.46308e+00
Coefficient C			-1.04350e-03
Coefficient D			3.12800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	287.05	J/mol×K	273.00	Calculated Property
Cp,gas	359.89	J/mol×K	353.78	Calculated Property
Cp,gas	423.44	J/mol×K	434.56	Calculated Property
Cp,gas	478.70	J/mol×K	515.33	Calculated Property
Cp,gas	526.65	J/mol×K	596.11	Calculated Property
Cp,gas	568.28	J/mol×K	676.89	Calculated Property
Cp,gas	604.58	J/mol×K	757.67	Calculated Property
Cp,gas	636.55	J/mol×K	838.44	Calculated Property
Cp,gas	665.16	J/mol×K	919.22	Calculated Property
Cp,gas	691.41	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (Z,E)-.

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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