Chemical Properties of Bornyl isobutyrate (CAS 50277-27-5)

InChI

InChI=1S/C14H24O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h9-11H,6-8H2,1-5H3

InChI Key

KRKIAJBQOUBNSE-UHFFFAOYSA-N

Formula

C14H24O2

SMILES

CC(C)C(=O)OC1CC2CCC1(C)C2(C)C

Molecular Weight¹

224.34

CAS

50277-27-5

Other Names

• bornyl isobutanoate
• endo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl isobutyrate

• 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).
• P_vap : Vapor pressure (kPa).
• 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°	16.58	kJ/mol	Joback Calculated Property
log10WS	-3.50		Relay (1.0) Calculated Property
logPoct/wat	3.400		Crippen Calculated Property
McVol	193.840	ml/mol	McGowan Calculated Property
Inp	[1390.00; 1402.00]
Inp	1402.00		NIST
Inp	1402.00		NIST
Inp	1390.00		NIST
Inp	1402.00		NIST
Inp	1402.00		NIST
I	[1638.00; 1651.00]
I	1641.00		NIST
I	1638.00		NIST
I	1651.00		NIST
I	1641.00		NIST
Tboil	505.72	K	Relay (1.0) Calculated Property
Tfus	346.39	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[263.39; 739.48]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.79820e+02
Coefficient B			2.10800e+00
Coefficient C			-1.99480e-03
Coefficient D			8.06100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	263.39	J/mol×K	273.00	Calculated Property
Cp,gas	351.97	J/mol×K	353.78	Calculated Property
Cp,gas	425.68	J/mol×K	434.56	Calculated Property
Cp,gas	487.07	J/mol×K	515.33	Calculated Property
Cp,gas	538.69	J/mol×K	596.11	Calculated Property
Cp,gas	583.09	J/mol×K	676.89	Calculated Property
Cp,gas	622.82	J/mol×K	757.67	Calculated Property
Cp,gas	660.43	J/mol×K	838.44	Calculated Property
Cp,gas	698.47	J/mol×K	919.22	Calculated Property
Cp,gas	739.48	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 101.14]	kPa	[343.00; 516.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.64187e+01
Coefficient B			-5.66558e+03
Coefficient C			-3.59540e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			343.00
Temperature range, max.			516.00
Pvap	0.13	kPa	343.00	Calculated Property
Pvap	0.39	kPa	362.22	Calculated Property
Pvap	1.02	kPa	381.44	Calculated Property
Pvap	2.42	kPa	400.67	Calculated Property
Pvap	5.27	kPa	419.89	Calculated Property
Pvap	10.65	kPa	439.11	Calculated Property
Pvap	20.19	kPa	458.33	Calculated Property
Pvap	36.20	kPa	477.56	Calculated Property
Pvap	61.82	kPa	496.78	Calculated Property
Pvap	101.14	kPa	516.00	Calculated Property

Similar Compounds

Find more compounds similar to Bornyl isobutyrate.

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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