Chemical Properties of Bornyl propanoate (CAS 78548-53-5)

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-NRUUGDAUSA-N

Formula

C13H22O2

SMILES

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

Molecular Weight¹

210.31

CAS

78548-53-5

Other Names

• endo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl propionate
• Bornyl propionate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• P_vap : Vapor pressure (kPa).
• 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°	17.51	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	1362.00		NIST
Ip	[1641.00; 1641.00]
Ip	1641.00		NIST
Ip	1641.00		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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[242.50; 687.35]	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			-1.77229e+02
Coefficient B			2.00708e+00
Coefficient C			-1.93720e-03
Coefficient D			7.94700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	242.50	J/mol×K	273.00	Calculated Property
Cp,gas	325.56	J/mol×K	353.78	Calculated Property
Cp,gas	394.35	J/mol×K	434.56	Calculated Property
Cp,gas	451.39	J/mol×K	515.33	Calculated Property
Cp,gas	499.17	J/mol×K	596.11	Calculated Property
Cp,gas	540.22	J/mol×K	676.89	Calculated Property
Cp,gas	577.05	J/mol×K	757.67	Calculated Property
Cp,gas	612.18	J/mol×K	838.44	Calculated Property
Cp,gas	648.10	J/mol×K	919.22	Calculated Property
Cp,gas	687.35	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 100.10]	kPa	[337.80; 508.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.64527e+01
Coefficient B			-5.62557e+03
Coefficient C			-3.31300e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			337.80
Temperature range, max.			508.00
Pvap	0.13	kPa	337.80	Calculated Property
Pvap	0.39	kPa	356.71	Calculated Property
Pvap	1.03	kPa	375.62	Calculated Property
Pvap	2.43	kPa	394.53	Calculated Property
Pvap	5.26	kPa	413.44	Calculated Property
Pvap	10.61	kPa	432.36	Calculated Property
Pvap	20.06	kPa	451.27	Calculated Property
Pvap	35.91	kPa	470.18	Calculated Property
Pvap	61.24	kPa	489.09	Calculated Property
Pvap	100.10	kPa	508.00	Calculated Property

Similar Compounds

Find more compounds similar to Bornyl propanoate.

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

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