Chemical Properties of Abietic acid (CAS 514-10-3)

InChI

InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16?,17?,19?,20-/m0/s1

InChI Key

RSWGJHLUYNHPMX-CSPVLLTOSA-N

Formula

C20H30O2

SMILES

CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1

Molecular Weight¹

302.45

CAS

514-10-3

Other Names

• (-)-Abietic acid
• 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1«alpha»,4a«beta»,4b«alpha»,10a«alpha»)]-
• 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1«alpha»,4a«beta»,4b«alpha»,10a«alpha»)]-
• 13-Isopropylpodocarpa-7,13-dien-15-oic acid
• 7,13-Abietadien-18-oic acid
• Abietate
• Abietinic acid
• Kyselina abietova
• L-abietic acid
• NSC 25149
• Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-
• Sylvic acid
• [1R-(1«alpha»,4a«beta»,4b«alpha»,10a«alpha»)]-1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid
• [1R-(1«alpha»,4a«beta»,4b«alpha»,10a«alpha»)]-1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid

• 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).
• P_vap : Vapor 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°	-6.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-435.86	kJ/mol	Joback Calculated Property
ΔfusH°	19.45	kJ/mol	Measure...
ΔvapH°	83.05	kJ/mol	Joback Calculated Property
log10WS	-3.80		Aq. Sol...
logPoct/wat	5.206		Crippen Calculated Property
McVol	258.920	ml/mol	McGowan Calculated Property
Pc	1793.94	kPa	Joback Calculated Property
Inp	2512.70		NIST
Tboil	848.27	K	Joback Calculated Property
Tc	1072.04	K	Joback Calculated Property
Tfus	[446.65; 450.89]	K
Tfus	446.65	K	Aq. Sol...
Tfus	450.89	K	Measure...
Vc	0.973	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[868.41; 1008.10]	J/mol×K	[848.27; 1072.04]
T(K) Ideal gas heat capacity (J/mol×K) 900 950 1000 900 1000
Cp,gas	868.41	J/mol×K	848.27	Joback Calculated Property
Cp,gas	890.49	J/mol×K	885.56	Joback Calculated Property
Cp,gas	912.68	J/mol×K	922.86	Joback Calculated Property
Cp,gas	935.26	J/mol×K	960.15	Joback Calculated Property
Cp,gas	958.50	J/mol×K	997.45	Joback Calculated Property
Cp,gas	982.69	J/mol×K	1034.74	Joback Calculated Property
Cp,gas	1008.10	J/mol×K	1072.04	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[512.35; 693.41]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.37837e+01
Coefficient B			-4.12080e+03
Coefficient C			-2.07019e+02
Temperature range, min.			512.35
Temperature range, max.			693.41
T(K) Vapor pressure (kPa) 0 50 100 150 200 550 600 650
Pvap	1.33	kPa	512.35	Calculated Property
Pvap	3.07	kPa	532.47	Calculated Property
Pvap	6.42	kPa	552.59	Calculated Property
Pvap	12.37	kPa	572.70	Calculated Property
Pvap	22.26	kPa	592.82	Calculated Property
Pvap	37.79	kPa	612.94	Calculated Property
Pvap	61.03	kPa	633.06	Calculated Property
Pvap	94.39	kPa	653.17	Calculated Property
Pvap	140.61	kPa	673.29	Calculated Property
Pvap	202.66	kPa	693.41	Calculated Property

Similar Compounds

Find more compounds similar to Abietic acid.

Mixtures

• Isopropyl Alcohol + Abietic acid
• 1-Propanol, 2-methyl- + Abietic acid
• 1-Pentanol + Abietic acid
• 1-Butanol, 3-methyl- + Abietic acid
• Ethanol + Abietic acid + Water
• Ethanol + Abietic acid

Sources

• Crippen Method
• Measurement and correlation of solid-liquid equilibrium for abietic acid + alcohol systems at atmospheric pressure
• Measurement and correlation of solubility of abietic acid in ethanol + water mixtures
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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