Chemical Properties of Patchoulyl acetate

InChI

InChI=1S/C17H28O2/c1-11-6-9-17(19-12(2)18)15(3,4)13-7-8-16(17,5)14(11)10-13/h11,13-14H,6-10H2,1-5H3/t11?,13?,14?,16-,17+/m0/s1

InChI Key

ZCUUERVRGQEHFO-CADBEIPOSA-N

Formula

C17H28O2

SMILES

CC(=O)OC12CCC(C)C3CC(CCC31C)C2(C)C

Molecular Weight¹

264.40

• 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).
• 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.
• 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
ΔfG°	-23.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-448.23	kJ/mol	Joback Calculated Property
ΔfusH°	17.10	kJ/mol	Joback Calculated Property
ΔvapH°	58.30	kJ/mol	Joback Calculated Property
log10WS	-4.39		Crippen Calculated Property
logPoct/wat	4.181		Crippen Calculated Property
McVol	225.250	ml/mol	McGowan Calculated Property
Pc	1845.16	kPa	Joback Calculated Property
Inp	[2001.00; 2001.00]
Inp	2001.00		NIST
Inp	2001.00		NIST
Inp	2001.00		NIST
Tboil	680.12	K	Joback Calculated Property
Tc	906.53	K	Joback Calculated Property
Tfus	459.27	K	Joback Calculated Property
Vc	0.858	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[690.49; 825.06]	J/mol×K	[680.12; 906.53]
Cp,gas	690.49	J/mol×K	680.12	Joback Calculated Property
Cp,gas	713.37	J/mol×K	717.86	Joback Calculated Property
Cp,gas	735.56	J/mol×K	755.59	Joback Calculated Property
Cp,gas	757.45	J/mol×K	793.33	Joback Calculated Property
Cp,gas	779.41	J/mol×K	831.06	Joback Calculated Property
Cp,gas	801.82	J/mol×K	868.80	Joback Calculated Property
Cp,gas	825.06	J/mol×K	906.53	Joback Calculated Property

Similar Compounds

Find more compounds similar to Patchoulyl acetate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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