Chemical Properties of Neryl formate (CAS 2142-94-1)

InChI

InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7-

InChI Key

FQMZVFJYMPNUCT-XFFZJAGNSA-N

Formula

C11H18O2

SMILES

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

Molecular Weight¹

182.26

CAS

2142-94-1

Other Names

• 2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (Z)-
• 3,7-Dimethyl-cis-2,6-octadienyl formate

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	-379.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.51	kJ/mol	Joback Calculated Property
ΔvapH°	69.07	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.40		Relay (1.0) Calculated Property
logPoct/wat	2.852		Crippen Calculated Property
McVol	164.690	ml/mol	McGowan Calculated Property
Inp	[1256.00; 1307.00]
Inp	1256.00		NIST
Inp	Outlier 1307.00		NIST
Inp	1261.00		NIST
Inp	1264.00		NIST
Inp	1268.00		NIST
Inp	1271.00		NIST
Inp	1272.00		NIST
Inp	1280.00		NIST
Inp	1272.00		NIST
Inp	1266.00		NIST
Inp	1267.00		NIST
Inp	1265.00		NIST
Inp	1284.10		NIST
Inp	1284.00		NIST
Inp	1263.00		NIST
Inp	1267.00		NIST
Inp	1259.00		NIST
Inp	1282.00		NIST
Inp	1267.00		NIST
Inp	1268.00		NIST
Inp	1267.00		NIST
Inp	1280.00		NIST
I	[1641.00; 1708.00]
I	1700.00		NIST
I	1641.00		NIST
I	Outlier 1708.00		NIST
I	1668.00		NIST
I	1687.00		NIST
I	1666.00		NIST
I	1663.00		NIST
I	1663.00		NIST
I	1663.00		NIST
I	1666.00		NIST
I	1663.00		NIST
I	1668.00		NIST
Tboil	501.91	K	Relay (1.0) Calculated Property
Tfus	224.40	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[379.50; 455.48]	J/mol×K	[530.24; 717.87]
Cp,gas	379.50	J/mol×K	530.24	Joback Calculated Property
Cp,gas	393.81	J/mol×K	561.51	Joback Calculated Property
Cp,gas	407.43	J/mol×K	592.78	Joback Calculated Property
Cp,gas	420.37	J/mol×K	624.05	Joback Calculated Property
Cp,gas	432.67	J/mol×K	655.33	Joback Calculated Property
Cp,gas	444.36	J/mol×K	686.60	Joback Calculated Property
Cp,gas	455.48	J/mol×K	717.87	Joback Calculated Property
ΔvapH	58.10	kJ/mol	414.00	NIST

Similar Compounds

Find more compounds similar to Neryl formate.

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