Chemical Properties of Dehydroabietol benzoate (CAS 121974-96-7)

InChI

InChI=1S/C27H34O2/c1-19(2)21-11-13-23-22(17-21)12-14-24-26(3,15-8-16-27(23,24)4)18-29-25(28)20-9-6-5-7-10-20/h5-7,9-11,13,17,19,24H,8,12,14-16,18H2,1-4H3

InChI Key

XIPLYJCTZZOWRG-UHFFFAOYSA-N

Formula

C27H34O2

SMILES

CC(C)c1ccc2c(c1)CCC1C(C)(COC(=O)c3ccccc3)CCCC21C

Molecular Weight¹

390.56

CAS

121974-96-7

• 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°	224.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-257.15	kJ/mol	Joback Calculated Property
ΔfusH°	32.80	kJ/mol	Joback Calculated Property
ΔvapH°	87.90	kJ/mol	Joback Calculated Property
log10WS	-7.64		Crippen Calculated Property
logPoct/wat	6.677		Crippen Calculated Property
McVol	329.490	ml/mol	McGowan Calculated Property
Pc	1315.61	kPa	Joback Calculated Property
Inp	[3078.60; 3078.60]
Inp	3078.60		NIST
Inp	3078.60		NIST
Tboil	974.16	K	Joback Calculated Property
Tc	1223.09	K	Joback Calculated Property
Tfus	601.49	K	Joback Calculated Property
Vc	1.242	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1143.66; 1340.84]	J/mol×K	[974.16; 1223.09]
Cp,gas	1143.66	J/mol×K	974.16	Joback Calculated Property
Cp,gas	1172.56	J/mol×K	1015.65	Joback Calculated Property
Cp,gas	1202.51	J/mol×K	1057.14	Joback Calculated Property
Cp,gas	1233.90	J/mol×K	1098.63	Joback Calculated Property
Cp,gas	1267.15	J/mol×K	1140.12	Joback Calculated Property
Cp,gas	1302.66	J/mol×K	1181.61	Joback Calculated Property
Cp,gas	1340.84	J/mol×K	1223.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dehydroabietol benzoate.

Sources

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

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