Chemical Properties of 6-Octenoic acid, 3,7-dimethyl-, methyl ester (CAS 2270-60-2)

InChI

InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3

InChI Key

ZFLPOPCZMXGUOJ-UHFFFAOYSA-N

Formula

C11H20O2

SMILES

COC(=O)CC(C)CCC=C(C)C

Molecular Weight¹

184.28

CAS

2270-60-2

Other Names

• Methyl citronellate
• Methyl 3,7-dimethyl-6-octenoate
• Citronellic acid, methyl ester
• methyl 3,7-dimethyloct-6-enoate

• ω : Acentric Factor.
• 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).
• 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).
• 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
ω	0.4966		Relay (... Calculated Property
ΔfG°	-122.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-507.27	kJ/mol	Relay (... Calculated Property
ΔfusH°	22.40	kJ/mol	Joback Calculated Property
ΔvapH°	62.48	kJ/mol	Relay (... Calculated Property
IE	8.53	eV	Relay (... Calculated Property
log10WS	-3.11		Relay (... Calculated Property
logPoct/wat	2.932		Crippen Calculated Property
McVol	168.990	ml/mol	McGowan Calculated Property
Pc	2137.41	kPa	Joback Calculated Property
Inp	[1242.00; 1281.00]
Inp	1261.00		NIST
Inp	1261.00		NIST
Inp	1261.00		NIST
Inp	1261.00		NIST
Inp	1261.00		NIST
Inp	1261.00		NIST
Inp	1261.00		NIST
Inp	1261.00		NIST
Inp	1258.00		NIST
Inp	1262.10		NIST
Inp	1264.00		NIST
Inp	1268.00		NIST
Inp	Outlier 1281.00		NIST ⚠️
Inp	1250.00		NIST
Inp	1259.00		NIST
Inp	1246.00		NIST
Inp	1260.00		NIST
Inp	Outlier 1242.00		NIST
Inp	1262.00		NIST
Inp	1263.00		NIST
Inp	1245.00		NIST
Inp	1261.00		NIST
Inp	1261.00		NIST
Inp	1261.00		NIST
Inp	1261.00		NIST
Inp	1245.00		NIST
Inp	1262.10		NIST
Inp	1261.00		NIST
Inp	1245.00		NIST
Inp	1268.00		NIST
Inp	1260.00		NIST
I	[1562.00; 1604.00]
I	1582.00		NIST
I	1596.00		NIST
I	1604.00		NIST
I	1562.00		NIST
I	1596.00		NIST
I	1571.00		NIST
I	1604.00		NIST
I	1582.00		NIST
I	1596.00		NIST
Tboil	468.42	K	Relay (... Calculated Property
Tc	654.98	K	Relay (... Calculated Property
Tfus	214.36	K	Relay (... Calculated Property
Vc	0.595	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[397.44; 478.75]	J/mol×K	[530.97; 715.64]
Cp,gas	397.44	J/mol×K	530.97	Joback Calculated Property
Cp,gas	412.62	J/mol×K	561.75	Joback Calculated Property
Cp,gas	427.13	J/mol×K	592.53	Joback Calculated Property
Cp,gas	440.98	J/mol×K	623.31	Joback Calculated Property
Cp,gas	454.19	J/mol×K	654.08	Joback Calculated Property
Cp,gas	466.77	J/mol×K	684.86	Joback Calculated Property
Cp,gas	478.75	J/mol×K	715.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-Octenoic acid, 3,7-dimethyl-, methyl ester.

Sources

• Cheméo Relay (1.0)
• 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.