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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4562		Relay (1.0) Calculated Property
ΔfG°	-92.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-477.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.93	kJ/mol	Joback Calculated Property
ΔvapH°	66.19	kJ/mol	Relay (1.0) Calculated Property
IE	8.90	eV	Relay (1.0) 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
Pc	2244.00	kPa	Joback Calculated Property
Inp	1362.00		NIST
I	[1641.00; 1641.00]
I	1641.00		NIST
I	1641.00		NIST
Tboil	505.04	K	Relay (1.0) Calculated Property
Tc	754.96	K	Relay (1.0) Calculated Property
Tfus	361.50	K	Relay (1.0) Calculated Property
Vc	0.637	m3/kmol	Relay (1.0) Calculated Property

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
ΔvapH	55.90	kJ/mol	422.50	NIST

Similar Compounds

Find more compounds similar to Bornyl propanoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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