Chemical Properties of Nerolidyl acetate (CAS 2306-78-7)

InChI

InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3

InChI Key

PRNJXUQTUSFYLV-UHFFFAOYSA-N

Formula

C17H28O2

SMILES

C=CC(C)(CCC=C(C)CCC=C(C)C)OC(C)=O

Molecular Weight¹

264.40

CAS

2306-78-7

Other Names

• 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, acetate
• Nerolidol, acetate
• 3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl acetate
• 3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	33.24	kJ/mol	Joback Calculated Property
ΔvapH°	81.38	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.43		Relay (1.0) Calculated Property
logPoct/wat	4.967		Crippen Calculated Property
McVol	244.930	ml/mol	McGowan Calculated Property
Inp	[1687.00; 1687.00]
Inp	1687.00		NIST
Inp	1687.00		NIST
I	[2271.00; 2271.00]
I	2271.00		NIST
I	2271.00		NIST
I	2271.00		NIST
Tboil	556.34	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[660.56; 755.82]	J/mol×K	[648.31; 838.20]
Cp,gas	660.56	J/mol×K	648.31	Joback Calculated Property
Cp,gas	678.83	J/mol×K	679.96	Joback Calculated Property
Cp,gas	696.05	J/mol×K	711.61	Joback Calculated Property
Cp,gas	712.30	J/mol×K	743.25	Joback Calculated Property
Cp,gas	727.64	J/mol×K	774.90	Joback Calculated Property
Cp,gas	742.12	J/mol×K	806.55	Joback Calculated Property
Cp,gas	755.82	J/mol×K	838.20	Joback Calculated Property

Similar Compounds

Find more compounds similar to Nerolidyl 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.
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