Chemical Properties of Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo- (CAS 7779-73-9)

InChI

InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3

InChI Key

MPYYVGIJHREDBO-UHFFFAOYSA-N

Formula

C15H26O2

SMILES

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

Molecular Weight¹

238.37

CAS

7779-73-9

Other Names

• Isobornyl 3-methylbutanoate
• exo-bornyl isovalerate
• Bornyl 2-methylbutyrate

• 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_p : 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°	19.17	kJ/mol	Joback Calculated Property
log10WS	-3.96		Relay (1.0) Calculated Property
logPoct/wat	3.790		Crippen Calculated Property
McVol	207.930	ml/mol	McGowan Calculated Property
Inp	[1494.00; 1525.40]
Inp	1494.00		NIST
Inp	1494.00		NIST
Inp	1525.40		NIST
Inp	1520.00		NIST
Inp	1520.00		NIST
Inp	1525.40		NIST
Inp	1494.00		NIST
Ip	[1729.00; 1729.00]
Ip	1729.00		NIST
Ip	1729.00		NIST
Ip	1729.00		NIST
Tboil	507.07	K	Relay (1.0) Calculated Property
Tfus	338.37	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	[284.61; 791.07]	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			-1.80729e+02
Coefficient B			2.20300e+00
Coefficient C			-2.04920e-03
Coefficient D			8.18000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	284.61	J/mol×K	273.00	Calculated Property
Cp,gas	378.39	J/mol×K	353.78	Calculated Property
Cp,gas	456.75	J/mol×K	434.56	Calculated Property
Cp,gas	522.30	J/mol×K	515.33	Calculated Property
Cp,gas	577.60	J/mol×K	596.11	Calculated Property
Cp,gas	625.25	J/mol×K	676.89	Calculated Property
Cp,gas	667.83	J/mol×K	757.67	Calculated Property
Cp,gas	707.94	J/mol×K	838.44	Calculated Property
Cp,gas	748.16	J/mol×K	919.22	Calculated Property
Cp,gas	791.07	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo-.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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