Chemical Properties of 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (Z)- (CAS 105-91-9)

InChI

InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-

InChI Key

BYCHQEILESTMQU-XFXZXTDPSA-N

Formula

C13H22O2

SMILES

CCC(=O)OCC=C(C)CCC=C(C)C

Molecular Weight¹

210.31

CAS

105-91-9

Other Names

• 2,6-Octadien-1-ol, 3,7-dimethyl-, propionate, (Z)-
• Neryl propionate
• cis-3,7-Dimethyl-2,6-octadien-1-ol, propionate
• Propionic acid, 3,7-dimethyl-2,6-octadien-1-yl ester
• Propionic acid, neryl ester
• Neryl propanoate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-32.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-341.59	kJ/mol	Joback Calculated Property
ΔfusH°	30.00	kJ/mol	Joback Calculated Property
ΔvapH°	53.76	kJ/mol	Joback Calculated Property
log10WS	-3.83		Crippen Calculated Property
logPoct/wat	3.632		Crippen Calculated Property
McVol	192.870	ml/mol	McGowan Calculated Property
Pc	1880.53	kPa	Joback Calculated Property
Inp	[1428.00; 1515.40]
Inp	1428.00		NIST
Inp	1428.00		NIST
Inp	1429.00		NIST
Inp	1430.00		NIST
Inp	1428.00		NIST
Inp	1432.00		NIST
Inp	1432.00		NIST
Inp	1432.00		NIST
Inp	Outlier 1515.40		NIST
Inp	1455.00		NIST
Inp	1436.00		NIST
Inp	1428.00		NIST
Inp	1432.00		NIST
I	[1758.00; 1831.00]
I	1794.00		NIST
I	Outlier 1831.00		NIST
I	1784.00		NIST
I	1784.00		NIST
I	1764.00		NIST
I	1784.00		NIST
I	1782.00		NIST
I	1782.00		NIST
I	1782.00		NIST
I	1758.00		NIST
I	1819.00		NIST
I	1786.00		NIST
I	1771.00		NIST
I	1784.00		NIST
I	1782.00		NIST
I	Outlier 1831.00		NIST
I	1758.00		NIST
Tboil	581.21	K	Joback Calculated Property
Tc	768.75	K	Joback Calculated Property
Tfus	270.35	K	Joback Calculated Property
Vc	0.750	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[476.11; 560.96]	J/mol×K	[581.21; 768.75]
Cp,gas	476.11	J/mol×K	581.21	Joback Calculated Property
Cp,gas	492.09	J/mol×K	612.47	Joback Calculated Property
Cp,gas	507.29	J/mol×K	643.72	Joback Calculated Property
Cp,gas	521.75	J/mol×K	674.98	Joback Calculated Property
Cp,gas	535.49	J/mol×K	706.24	Joback Calculated Property
Cp,gas	548.55	J/mol×K	737.49	Joback Calculated Property
Cp,gas	560.96	J/mol×K	768.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (Z)-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.