Chemical Properties of Isophorone (CAS 78-59-1)

InChI

InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

InChI Key

HJOVHMDZYOCNQW-UHFFFAOYSA-N

Formula

C9H14O

SMILES

CC1=CC(=O)CC(C)(C)C1

Molecular Weight¹

138.21

CAS

78-59-1

Other Names

• 1,1,3-Trimethyl-3-cyclohexene-5-one
• 2-Cyclohexen-1-one, 3,5,5-trimethyl-
• 2-cyclohexene-1-one, 3,5,5-trimethyl-
• 3,3,5-Trimethyl-2-cyclohexen-1-one
• 3,5,5-Trimethyl-2-cyclohexen-1-on
• 3,5,5-Trimethyl-2-cyclohexen-1-one
• 3,5,5-Trimethyl-2-cyclohexene-1-one
• 3,5,5-Trimethyl-2-cyclohexenone
• 3,5,5-Trimethylcyclohex-2-enone
• 3,5,5-Trimethylcyclohexen-2-one-1
• 3,5,5-Trimetil-2-cicloesen-1-one
• 3,5,5-trimethylcyclohex-2-en-1-one
• Isoacetophorone
• Isoforon
• Isoforone
• Isophoron
• Izoforon
• NCI-C55618
• NSC 403657
• «alpha»-Isophoron
• «alpha»-Isophorone
• «alpha»-Isophoron
• «alpha»-Isophorone

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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
PAff	893.50	kJ/mol	NIST
BasG	861.60	kJ/mol	NIST
ΔcH°liquid	-5265.10	kJ/mol	NIST
ΔfG°	-58.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-250.92	kJ/mol	Joback Calculated Property
ΔfusH°	4.95	kJ/mol	Joback Calculated Property
ΔvapH°	40.11	kJ/mol	Joback Calculated Property
IE	9.07	eV	NIST
log10WS	[-1.06; -1.06]
log10WS	-1.06		Aq. Sol...
log10WS	-1.06		Estimat...
logPoct/wat	2.322		Crippen Calculated Property
McVol	124.080	ml/mol	McGowan Calculated Property
Pc	3170.40	kPa	Joback Calculated Property
Inp	[186.60; 1146.00]
Inp	1122.00		NIST
Inp	1118.00		NIST
Inp	1124.00		NIST
Inp	1094.00		NIST
Inp	1118.00		NIST
Inp	1120.00		NIST
Inp	1086.00		NIST
Inp	1080.70		NIST
Inp	1138.00		NIST
Inp	1144.00		NIST
Inp	1137.00		NIST
Inp	1138.00		NIST
Inp	1090.00		NIST
Inp	1128.05		NIST
Inp	1080.00		NIST
Inp	1124.00		NIST
Inp	1126.00		NIST
Inp	1082.00		NIST
Inp	1086.00		NIST
Inp	1086.00		NIST
Inp	1117.00		NIST
Inp	1127.00		NIST
Inp	1117.00		NIST
Inp	1121.00		NIST
Inp	1120.00		NIST
Inp	1123.00		NIST
Inp	1125.00		NIST
Inp	1124.00		NIST
Inp	1124.00		NIST
Inp	1124.00		NIST
Inp	1126.00		NIST
Inp	1127.00		NIST
Inp	1124.00		NIST
Inp	1126.00		NIST
Inp	1107.00		NIST
Inp	1118.00		NIST
Inp	1135.00		NIST
Inp	1120.90		NIST
Inp	1089.00		NIST
Inp	1117.00		NIST
Inp	1113.00		NIST
Inp	1146.00		NIST
Inp	1119.00		NIST
Inp	1116.00		NIST
Inp	1089.00		NIST
Inp	1099.00		NIST
Inp	1088.00		NIST
Inp	1088.00		NIST
Inp	1088.00		NIST
Inp	1084.00		NIST
Inp	1119.00		NIST
Inp	1089.00		NIST
Inp	1088.00		NIST
Inp	1094.00		NIST
Inp	1097.00		NIST
Inp	1111.00		NIST
Inp	1067.00		NIST
Inp	1118.00		NIST
Inp	1130.00		NIST
Inp	1118.00		NIST
Inp	1137.00		NIST
Inp	1138.00		NIST
Inp	1080.00		NIST
Inp	1134.00		NIST
Inp	1132.00		NIST
Inp	1135.00		NIST
Inp	1118.00		NIST
Inp	1138.00		NIST
Inp	1097.00		NIST
Inp	1116.00		NIST
Inp	1117.00		NIST
Inp	1099.00		NIST
Inp	1074.00		NIST
Inp	1088.00		NIST
Inp	Outlier 186.60		NIST
Inp	Outlier 187.34		NIST
Inp	Outlier 187.71		NIST
I	[1541.00; 1621.00]
I	1595.00		NIST
I	1600.00		NIST
I	1544.00		NIST
I	1611.00		NIST
I	1576.00		NIST
I	1563.00		NIST
I	1591.00		NIST
I	1571.00		NIST
I	1571.00		NIST
I	1563.00		NIST
I	1621.00		NIST
I	1541.00		NIST
I	1543.00		NIST
I	1599.00		NIST
I	1577.00		NIST
I	1607.00		NIST
I	1591.00		NIST
I	1559.00		NIST
I	1593.00		NIST
I	1615.00		NIST
I	1591.00		NIST
I	1607.00		NIST
I	1607.00		NIST
I	1569.00		NIST
I	1600.00		NIST
I	1607.00		NIST
I	1563.00		NIST
I	1600.00		NIST
I	1569.00		NIST
I	1577.00		NIST
Tboil	[486.70; 488.45]	K
Tboil	486.70	K	NIST
Tboil	488.45	K	NIST
Tc	727.23	K	Joback Calculated Property
Tfus	[265.05; 265.12]	K
Tfus	265.12	K	Aq. Sol...
Tfus	265.05	K	NIST
Vc	0.464	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[275.69; 361.03]	J/mol×K	[497.07; 727.23]
Cp,gas	275.69	J/mol×K	497.07	Joback Calculated Property
Cp,gas	291.98	J/mol×K	535.43	Joback Calculated Property
Cp,gas	307.32	J/mol×K	573.79	Joback Calculated Property
Cp,gas	321.80	J/mol×K	612.15	Joback Calculated Property
Cp,gas	335.52	J/mol×K	650.51	Joback Calculated Property
Cp,gas	348.57	J/mol×K	688.87	Joback Calculated Property
Cp,gas	361.03	J/mol×K	727.23	Joback Calculated Property
ΔvapH	48.60	kJ/mol	400.00	NIST

Similar Compounds

Find more compounds similar to Isophorone.

Mixtures

• Cyclohexanone + Isophorone + Water
• Cyclohexanol + Cyclohexene + Isophorone

Sources

• Crippen Method
• Measurement and Correlation of Ternary (Liquid + Liquid) Equilibria for Separation of Cyclohexanone from Water via Isophorone or Mesityl Oxide
• Vapor-Liquid Phase Equilibrium of a Cyclohexene + Water + Cyclohexanol + Isophorone Quaternary System at 500 kPa
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.