Chemical Properties of Isobornyl propionate (CAS 2756-56-1)

InChI

InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9?,10-,13?/m1/s1

InChI Key

FAFMZORPAAGQFV-RUETXSTFSA-N

Formula

C13H22O2

SMILES

CCC(=O)OC1CC2CCC1(C)C2(C)C

Molecular Weight¹

210.31

CAS

2756-56-1

Other Names

• Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, propanoate, exo-
• Isoborneol, propionate
• iso-Bornyl n-propionate
• exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl propionate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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
ΔfusH°	15.93	kJ/mol	Joback Calculated Property
log10WS	-3.16		Relay (1.0) Calculated Property
logPoct/wat	3.154		Crippen Calculated Property
McVol	179.750	ml/mol	McGowan Calculated Property
Inp	[1376.00; 1388.00]
Inp	1376.00		NIST
Inp	1388.00		NIST
Inp	1384.00		NIST
Inp	1383.00		NIST
Inp	1376.00		NIST
Inp	1376.00		NIST
I	[1655.00; 1681.00]
I	1681.00		NIST
I	1655.00		NIST
I	1676.00		NIST
Tboil	505.04	K	Relay (1.0) Calculated Property
Tfus	345.52	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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	[488.22; 590.26]	J/mol×K	[582.02; 794.09]
Cp,gas	488.22	J/mol×K	582.02	Joback Calculated Property
Cp,gas	507.29	J/mol×K	617.37	Joback Calculated Property
Cp,gas	525.26	J/mol×K	652.71	Joback Calculated Property
Cp,gas	542.34	J/mol×K	688.06	Joback Calculated Property
Cp,gas	558.72	J/mol×K	723.40	Joback Calculated Property
Cp,gas	574.62	J/mol×K	758.75	Joback Calculated Property
Cp,gas	590.26	J/mol×K	794.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isobornyl propionate.

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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